diff options
author | Magnus Lundborg <magnus.lundborg@scilifelab.se> | 2012-12-03 16:14:06 (GMT) |
---|---|---|
committer | Magnus Lundborg <magnus.lundborg@scilifelab.se> | 2012-12-03 16:14:06 (GMT) |
commit | 2742db93246135f910c74255dbd935bcf8438650 (patch) | |
tree | e056f4d609fab131f869675234a2135988791750 | |
parent | 8bb519b429a75ffd52526ba86fe89057e99f7840 (diff) |
Changed name from trg to tng
-rw-r--r-- | example_files/tng_example.tng | bin | 0 -> 2593 bytes | |||
-rw-r--r-- | src/lib/CMakeLists.txt | 2 | ||||
-rw-r--r-- | src/lib/tng_io.c (renamed from src/lib/trg_io.c) | 2586 | ||||
-rw-r--r-- | src/lib/tng_io.h (renamed from src/lib/trg_io.h) | 342 | ||||
-rw-r--r-- | src/tests/CMakeLists.txt | 4 | ||||
-rw-r--r-- | src/tests/tng_io_testing.c (renamed from src/tests/trg_io_testing.c) | 134 |
6 files changed, 1534 insertions, 1534 deletions
diff --git a/example_files/tng_example.tng b/example_files/tng_example.tng Binary files differnew file mode 100644 index 0000000..eac8c8c --- /dev/null +++ b/example_files/tng_example.tng diff --git a/src/lib/CMakeLists.txt b/src/lib/CMakeLists.txt index c4c40bf..b12bb42 100644 --- a/src/lib/CMakeLists.txt +++ b/src/lib/CMakeLists.txt @@ -1,2 +1,2 @@ -add_library(trg_io SHARED trg_io.c md5.c) +add_library(tng_io SHARED tng_io.c md5.c) diff --git a/src/lib/trg_io.c b/src/lib/tng_io.c index bc4424d..73a92c1 100644 --- a/src/lib/trg_io.c +++ b/src/lib/tng_io.c @@ -1,4 +1,4 @@ -/* This code is part of the trg binary trajectory format. +/* This code is part of the tng binary trajectory format. * * VERSION 1.0 * @@ -23,7 +23,7 @@ #include <time.h> #include <unistd.h> -#include "trg_io.h" +#include "tng_io.h" #include "md5.h" #ifndef LOGIN_NAME_MAX @@ -36,10 +36,10 @@ /* This function swaps the byte order of a 32 bit numerical variable. It does not only work with integer, but e.g. floats need casting */ -static inline trg_function_status trg_swap_byte_order_32 - (const struct trg_trajectory *trg_data, int32_t *v) +static inline tng_function_status tng_swap_byte_order_32 + (const struct tng_trajectory *tng_data, int32_t *v) { - switch(trg_data->endianness_32) + switch(tng_data->endianness_32) { case TRG_LITTLE_ENDIAN_32: // Byte order is reversed. *v = (*v << 24) | // Move first byte to end @@ -67,10 +67,10 @@ static inline trg_function_status trg_swap_byte_order_32 It does not only work with integer, but e.g. floats need casting The byte order swapping routine can convert five different byte orders to big endian. */ -static inline trg_function_status trg_swap_byte_order_64 - (const struct trg_trajectory *trg_data, int64_t *v) +static inline tng_function_status tng_swap_byte_order_64 + (const struct tng_trajectory *tng_data, int64_t *v) { - switch(trg_data->endianness_64) + switch(tng_data->endianness_64) { case TRG_LITTLE_ENDIAN_64: // Byte order is reversed. *v = (*v >> 56) | // Move first byte to end @@ -112,7 +112,7 @@ static inline trg_function_status trg_swap_byte_order_64 /* Generate the md5 hash of a block. The hash is created based on the actual block contents. */ -static trg_function_status trg_generate_block_hash(struct trg_gen_block *block) +static tng_function_status tng_generate_block_hash(struct tng_gen_block *block) { md5_state_t md5_state; @@ -129,8 +129,8 @@ static trg_function_status trg_generate_block_hash(struct trg_gen_block *block) If the current hash is all zeros skip the comparison. If the hashes match results is set to TRUE, otherwise it is set to FALSE. */ -static trg_function_status trg_verify_hash_match(struct trg_gen_block *block, - trg_bool *results) +static tng_function_status tng_verify_hash_match(struct tng_gen_block *block, + tng_bool *results) { md5_state_t md5_state; char hash[TRG_HASH_LEN]; @@ -158,110 +158,110 @@ static trg_function_status trg_verify_hash_match(struct trg_gen_block *block, } -static trg_function_status trg_init_input_file(struct trg_trajectory *trg_data, - const trg_bool update_read_pos) +static tng_function_status tng_init_input_file(struct tng_trajectory *tng_data, + const tng_bool update_read_pos) { - if(!trg_data->input_file) + if(!tng_data->input_file) { - if(!trg_data->input_file_path) + if(!tng_data->input_file_path) { printf("No file specified for reading. %s: %d\n", __FILE__, __LINE__); return(TRG_CRITICAL); } - trg_data->input_file = fopen(trg_data->input_file_path, "r"); - if(!trg_data->input_file) + tng_data->input_file = fopen(tng_data->input_file_path, "r"); + if(!tng_data->input_file) { printf("Cannot open file %s. %s: %d\n", - trg_data->input_file_path, __FILE__, __LINE__); + tng_data->input_file_path, __FILE__, __LINE__); return(TRG_CRITICAL); } - if(fseek(trg_data->input_file, trg_data->input_file_pos, + if(fseek(tng_data->input_file, tng_data->input_file_pos, SEEK_SET) != 0) { printf("Cannot specify position in file %s. %s: %d\n", - trg_data->input_file_path, __FILE__, __LINE__); + tng_data->input_file_path, __FILE__, __LINE__); return(TRG_CRITICAL); } } - else if(update_read_pos && fseek(trg_data->input_file, - trg_data->input_file_pos, SEEK_SET) != 0) + else if(update_read_pos && fseek(tng_data->input_file, + tng_data->input_file_pos, SEEK_SET) != 0) { printf("Cannot specify position in file %s. %s: %d\n", - trg_data->input_file_path, __FILE__, __LINE__); + tng_data->input_file_path, __FILE__, __LINE__); return(TRG_CRITICAL); } return(TRG_SUCCESS); } -static trg_function_status trg_init_output_file - (struct trg_trajectory *trg_data, - const trg_bool update_write_pos) +static tng_function_status tng_init_output_file + (struct tng_trajectory *tng_data, + const tng_bool update_write_pos) { - if(!trg_data->output_file) + if(!tng_data->output_file) { - if(!trg_data->output_file_path) + if(!tng_data->output_file_path) { printf("No file specified for writing. %s: %d\n", __FILE__, __LINE__); return(TRG_CRITICAL); } - if(trg_data->output_file_pos <= 0) + if(tng_data->output_file_pos <= 0) { - trg_data->output_file = fopen(trg_data->output_file_path, "w+"); + tng_data->output_file = fopen(tng_data->output_file_path, "w+"); } else { - trg_data->output_file = fopen(trg_data->output_file_path, "a+"); + tng_data->output_file = fopen(tng_data->output_file_path, "a+"); } - if(!trg_data->output_file) + if(!tng_data->output_file) { printf("Cannot open file %s. %s: %d\n", - trg_data->output_file_path, __FILE__, __LINE__); + tng_data->output_file_path, __FILE__, __LINE__); return(TRG_CRITICAL); } - if(fseek(trg_data->output_file, 0, SEEK_SET) != 0) + if(fseek(tng_data->output_file, 0, SEEK_SET) != 0) { printf("Cannot specify position in file %s. %s: %d\n", - trg_data->output_file_path, __FILE__, __LINE__); + tng_data->output_file_path, __FILE__, __LINE__); return(TRG_CRITICAL); } } - else if(update_write_pos && fseek(trg_data->output_file, 0, + else if(update_write_pos && fseek(tng_data->output_file, 0, SEEK_SET) != 0) { printf("Cannot specify position in file %s. %s: %d\n", - trg_data->output_file_path, __FILE__, __LINE__); + tng_data->output_file_path, __FILE__, __LINE__); return(TRG_CRITICAL); } return(TRG_SUCCESS); } -static trg_function_status trg_read_block_header - (struct trg_trajectory *trg_data, struct trg_gen_block *block) +static tng_function_status tng_read_block_header + (struct tng_trajectory *tng_data, struct tng_gen_block *block) { int len, offset = 0; - if(trg_init_input_file(trg_data, FALSE) != TRG_SUCCESS) + if(tng_init_input_file(tng_data, FALSE) != TRG_SUCCESS) { return(TRG_CRITICAL); } /* First read the header size to be able to read the whole header. */ if(fread(&block->header_contents_size, sizeof(block->header_contents_size), - 1, trg_data->input_file) == 0) + 1, tng_data->input_file) == 0) { printf("Cannot read header size. %s: %d\n", __FILE__, __LINE__); - trg_destroy_block(block); + tng_destroy_block(block); return(TRG_CRITICAL); } - if(trg_data->endianness_64 != TRG_BIG_ENDIAN_64) + if(tng_data->endianness_64 != TRG_BIG_ENDIAN_64) { - if(trg_swap_byte_order_64(trg_data, + if(tng_swap_byte_order_64(tng_data, &block->header_contents_size) != TRG_SUCCESS) { printf("Cannot swap byte order to get big endian. %s: %d\n", @@ -270,7 +270,7 @@ static trg_function_status trg_read_block_header } /* Move the reading position to the beginning of the header. */ - fseek(trg_data->input_file, -sizeof(block->header_contents_size), + fseek(tng_data->input_file, -sizeof(block->header_contents_size), SEEK_CUR); /* If there is already memory allocated for the contents free it (we do not @@ -285,7 +285,7 @@ static trg_function_status trg_read_block_header { printf("Cannot allocate memory (%"PRId64" bytes). %s: %d\n", block->header_contents_size, __FILE__, __LINE__); - trg_destroy_block(block); + tng_destroy_block(block); return(TRG_CRITICAL); } @@ -293,10 +293,10 @@ static trg_function_status trg_read_block_header * even if it cannot be interpreted * for one reason or another. */ if(fread(block->header_contents, block->header_contents_size, 1, - trg_data->input_file) == 0) + tng_data->input_file) == 0) { printf("Cannot read header. %s: %d\n", __FILE__, __LINE__); - trg_destroy_block(block); + tng_destroy_block(block); return(TRG_CRITICAL); } @@ -307,9 +307,9 @@ static trg_function_status trg_read_block_header /* Copy the respective parameters from the header contents block */ memcpy(&block->block_contents_size, block->header_contents+offset, sizeof(block->block_contents_size)); - if(trg_data->endianness_64 != TRG_BIG_ENDIAN_64) + if(tng_data->endianness_64 != TRG_BIG_ENDIAN_64) { - if(trg_swap_byte_order_64(trg_data, &block->block_contents_size) + if(tng_swap_byte_order_64(tng_data, &block->block_contents_size) != TRG_SUCCESS) { printf("Cannot swap byte order to get big endian. %s: %d\n", @@ -319,9 +319,9 @@ static trg_function_status trg_read_block_header offset += sizeof(block->block_contents_size); memcpy(&block->id, block->header_contents+offset, sizeof(block->id)); - if(trg_data->endianness_64 != TRG_BIG_ENDIAN_64) + if(tng_data->endianness_64 != TRG_BIG_ENDIAN_64) { - if(trg_swap_byte_order_64(trg_data, &block->id) != TRG_SUCCESS) + if(tng_swap_byte_order_64(tng_data, &block->id) != TRG_SUCCESS) { printf("Cannot swap byte order to get big endian. %s: %d\n", __FILE__, __LINE__); @@ -345,7 +345,7 @@ static trg_function_status trg_read_block_header { printf("Cannot allocate memory (%d bytes). %s: %d\n", len, __FILE__, __LINE__); - trg_destroy_block(block); + tng_destroy_block(block); return(TRG_CRITICAL); } strncpy(block->name, block->header_contents+offset, len); @@ -354,9 +354,9 @@ static trg_function_status trg_read_block_header memcpy(&block->block_version, block->header_contents+offset, sizeof(block->block_version)); - if(trg_data->endianness_64 != TRG_BIG_ENDIAN_64) + if(tng_data->endianness_64 != TRG_BIG_ENDIAN_64) { - if(trg_swap_byte_order_64(trg_data, &block->block_version) + if(tng_swap_byte_order_64(tng_data, &block->block_version) != TRG_SUCCESS) { printf("Cannot swap byte order to get big endian. %s: %d\n", @@ -368,13 +368,13 @@ static trg_function_status trg_read_block_header return(TRG_SUCCESS); } -static trg_function_status trg_write_block_header - (struct trg_trajectory *trg_data, - struct trg_gen_block *block, write_mode mode) +static tng_function_status tng_write_block_header + (struct tng_trajectory *tng_data, + struct tng_gen_block *block, write_mode mode) { int name_len, offset = 0; - if(trg_init_output_file(trg_data, FALSE) != TRG_SUCCESS) + if(tng_init_output_file(tng_data, FALSE) != TRG_SUCCESS) { printf("Cannot initialise destination file. %s: %d\n", __FILE__, __LINE__); @@ -391,7 +391,7 @@ static trg_function_status trg_write_block_header return(TRG_FAILURE); } if(fwrite(block->header_contents, block->header_contents_size, 1, - trg_data->output_file) != 1) + tng_data->output_file) != 1) { printf("Could not write all header data. %s: %d\n", __FILE__, __LINE__); @@ -414,7 +414,7 @@ static trg_function_status trg_write_block_header name_len = min(strlen(block->name) + 1, TRG_MAX_STR_LEN); - trg_generate_block_hash(block); + tng_generate_block_hash(block); /* Calculate the size of the header to write */ block->header_contents_size = sizeof(block->header_contents_size) + @@ -441,9 +441,9 @@ static trg_function_status trg_write_block_header * the whole block at once. */ memcpy(block->header_contents, &block->header_contents_size, sizeof(block->header_contents_size)); - if(trg_data->endianness_64 != TRG_BIG_ENDIAN_64) + if(tng_data->endianness_64 != TRG_BIG_ENDIAN_64) { - if(trg_swap_byte_order_64(trg_data, + if(tng_swap_byte_order_64(tng_data, (int64_t *)(block->header_contents)) != TRG_SUCCESS) { @@ -455,9 +455,9 @@ static trg_function_status trg_write_block_header memcpy(block->header_contents+offset, &block->block_contents_size, sizeof(block->block_contents_size)); - if(trg_data->endianness_64 != TRG_BIG_ENDIAN_64) + if(tng_data->endianness_64 != TRG_BIG_ENDIAN_64) { - if(trg_swap_byte_order_64(trg_data, + if(tng_swap_byte_order_64(tng_data, (int64_t *)(block->header_contents+offset)) != TRG_SUCCESS) { @@ -468,9 +468,9 @@ static trg_function_status trg_write_block_header offset += sizeof(block->block_contents_size); memcpy(block->header_contents+offset, &block->id, sizeof(block->id)); - if(trg_data->endianness_64 != TRG_BIG_ENDIAN_64) + if(tng_data->endianness_64 != TRG_BIG_ENDIAN_64) { - if(trg_swap_byte_order_64(trg_data, + if(tng_swap_byte_order_64(tng_data, (int64_t *)(block->header_contents+offset)) != TRG_SUCCESS) { @@ -488,9 +488,9 @@ static trg_function_status trg_write_block_header memcpy(block->header_contents+offset, &block->block_version, sizeof(block->block_version)); - if(trg_data->endianness_64 != TRG_BIG_ENDIAN_64) + if(tng_data->endianness_64 != TRG_BIG_ENDIAN_64) { - if(trg_swap_byte_order_64(trg_data, + if(tng_swap_byte_order_64(tng_data, (int64_t *)(block->header_contents+offset)) != TRG_SUCCESS) { @@ -501,7 +501,7 @@ static trg_function_status trg_write_block_header offset += sizeof(block->block_version); if(fwrite(block->header_contents, block->header_contents_size, - 1, trg_data->output_file) != 1) + 1, tng_data->output_file) != 1) { printf("Could not write all header data. %s: %d\n", __FILE__, __LINE__); return(TRG_CRITICAL); @@ -510,13 +510,13 @@ static trg_function_status trg_write_block_header } -static trg_function_status trg_read_general_info_block - (struct trg_trajectory *trg_data, struct trg_gen_block *block) +static tng_function_status tng_read_general_info_block + (struct tng_trajectory *tng_data, struct tng_gen_block *block) { int len, offset = 0; - trg_bool same_hash; + tng_bool same_hash; - if(trg_init_input_file(trg_data, FALSE) != TRG_SUCCESS) + if(tng_init_input_file(tng_data, FALSE) != TRG_SUCCESS) { return(TRG_CRITICAL); } @@ -526,17 +526,17 @@ static trg_function_status trg_read_general_info_block { printf("Cannot allocate memory (%"PRId64" bytes). %s: %d\n", block->block_contents_size, __FILE__, __LINE__); - trg_destroy_block(block); + tng_destroy_block(block); return(TRG_CRITICAL); } /* Read the whole block into block_contents to be able to write it to disk * even if it cannot be interpreted. */ if(fread(block->block_contents, block->block_contents_size, 1, - trg_data->input_file) == 0) + tng_data->input_file) == 0) { printf("Cannot read block. %s: %d\n", __FILE__, __LINE__); - trg_destroy_block(block); + tng_destroy_block(block); return(TRG_CRITICAL); } @@ -544,7 +544,7 @@ static trg_function_status trg_read_general_info_block * size or if the contents can be read. */ - if(trg_verify_hash_match(block, &same_hash) != TRG_SUCCESS) + if(tng_verify_hash_match(block, &same_hash) != TRG_SUCCESS) { printf("Error comparing hashes. %s: %d\n", __FILE__, __LINE__); return(TRG_FAILURE); @@ -558,130 +558,130 @@ static trg_function_status trg_read_general_info_block } len = min(strlen(block->block_contents) + 1, TRG_MAX_STR_LEN); - trg_data->program_name = (char *) malloc(len); - if(!trg_data->program_name) + tng_data->program_name = (char *) malloc(len); + if(!tng_data->program_name) { printf("Cannot allocate memory (%d bytes). %s: %d\n", len, __FILE__, __LINE__); - trg_destroy_block(block); + tng_destroy_block(block); return(TRG_CRITICAL); } - strncpy(trg_data->program_name, block->block_contents, len); + strncpy(tng_data->program_name, block->block_contents, len); offset += len; len = min(strlen(block->block_contents+offset) + 1, TRG_MAX_STR_LEN); - trg_data->forcefield_name = (char *) malloc(len); - if(!trg_data->forcefield_name) + tng_data->forcefield_name = (char *) malloc(len); + if(!tng_data->forcefield_name) { printf("Cannot allocate memory (%d bytes). %s: %d\n", len, __FILE__, __LINE__); - trg_destroy_block(block); + tng_destroy_block(block); return(TRG_CRITICAL); } - strncpy(trg_data->forcefield_name, block->block_contents+offset, len); + strncpy(tng_data->forcefield_name, block->block_contents+offset, len); offset += len; len = min(strlen(block->block_contents+offset) + 1, TRG_MAX_STR_LEN); - trg_data->user_name = (char *) malloc(len); - if(!trg_data->user_name) + tng_data->user_name = (char *) malloc(len); + if(!tng_data->user_name) { printf("Cannot allocate memory (%d bytes). %s: %d\n", len, __FILE__, __LINE__); - trg_destroy_block(block); + tng_destroy_block(block); return(TRG_CRITICAL); } - strncpy(trg_data->user_name, block->block_contents+offset, len); + strncpy(tng_data->user_name, block->block_contents+offset, len); offset += len; - memcpy(&trg_data->time, block->block_contents+offset, - sizeof(trg_data->time)); - if(trg_data->endianness_64 != TRG_BIG_ENDIAN_64) + memcpy(&tng_data->time, block->block_contents+offset, + sizeof(tng_data->time)); + if(tng_data->endianness_64 != TRG_BIG_ENDIAN_64) { - if(trg_swap_byte_order_64(trg_data, &trg_data->time) != TRG_SUCCESS) + if(tng_swap_byte_order_64(tng_data, &tng_data->time) != TRG_SUCCESS) { printf("Cannot swap byte order to get big endian. %s: %d\n", __FILE__, __LINE__); } } - offset += sizeof(trg_data->time); + offset += sizeof(tng_data->time); len = min(strlen(block->block_contents+offset) + 1, TRG_MAX_STR_LEN); - trg_data->computer_name = (char *) malloc(len); - if(!trg_data->computer_name) + tng_data->computer_name = (char *) malloc(len); + if(!tng_data->computer_name) { printf("Cannot allocate memory (%d bytes). %s: %d\n", len, __FILE__, __LINE__); return(TRG_CRITICAL); } - strncpy(trg_data->computer_name, block->block_contents+offset, len); + strncpy(tng_data->computer_name, block->block_contents+offset, len); offset += len; len = min(strlen(block->block_contents+offset) + 1, TRG_MAX_STR_LEN); - trg_data->pgp_signature = (char *) malloc(len); - if(!trg_data->pgp_signature) + tng_data->pgp_signature = (char *) malloc(len); + if(!tng_data->pgp_signature) { printf("Cannot allocate memory (%d bytes). %s: %d\n", len, __FILE__, __LINE__); return(TRG_CRITICAL); } - strncpy(trg_data->pgp_signature, block->block_contents+offset, len); + strncpy(tng_data->pgp_signature, block->block_contents+offset, len); offset += len; - memcpy(&trg_data->var_num_atoms_flag, block->block_contents+offset, - sizeof(trg_data->var_num_atoms_flag)); - offset += sizeof(trg_data->var_num_atoms_flag); + memcpy(&tng_data->var_num_atoms_flag, block->block_contents+offset, + sizeof(tng_data->var_num_atoms_flag)); + offset += sizeof(tng_data->var_num_atoms_flag); - memcpy(&trg_data->frame_set_n_frames, block->block_contents+offset, - sizeof(trg_data->frame_set_n_frames)); - if(trg_data->endianness_64 != TRG_BIG_ENDIAN_64) + memcpy(&tng_data->frame_set_n_frames, block->block_contents+offset, + sizeof(tng_data->frame_set_n_frames)); + if(tng_data->endianness_64 != TRG_BIG_ENDIAN_64) { - if(trg_swap_byte_order_64(trg_data, &trg_data->frame_set_n_frames) + if(tng_swap_byte_order_64(tng_data, &tng_data->frame_set_n_frames) != TRG_SUCCESS) { printf("Cannot swap byte order to get big endian. %s: %d\n", __FILE__, __LINE__); } } - offset += sizeof(trg_data->frame_set_n_frames); + offset += sizeof(tng_data->frame_set_n_frames); - memcpy(&trg_data->first_trajectory_frame_set_input_file_pos, + memcpy(&tng_data->first_trajectory_frame_set_input_file_pos, block->block_contents+offset, - sizeof(trg_data->first_trajectory_frame_set_input_file_pos)); - if(trg_data->endianness_64 != TRG_BIG_ENDIAN_64) + sizeof(tng_data->first_trajectory_frame_set_input_file_pos)); + if(tng_data->endianness_64 != TRG_BIG_ENDIAN_64) { - if(trg_swap_byte_order_64(trg_data, - &trg_data->first_trajectory_frame_set_input_file_pos) + if(tng_swap_byte_order_64(tng_data, + &tng_data->first_trajectory_frame_set_input_file_pos) != TRG_SUCCESS) { printf("Cannot swap byte order to get big endian. %s: %d\n", __FILE__, __LINE__); } } - offset += sizeof(trg_data->first_trajectory_frame_set_input_file_pos); - trg_data->current_trajectory_frame_set.next_frame_set_file_pos = - trg_data->first_trajectory_frame_set_input_file_pos; + offset += sizeof(tng_data->first_trajectory_frame_set_input_file_pos); + tng_data->current_trajectory_frame_set.next_frame_set_file_pos = + tng_data->first_trajectory_frame_set_input_file_pos; - memcpy(&trg_data->last_trajectory_frame_set_input_file_pos, + memcpy(&tng_data->last_trajectory_frame_set_input_file_pos, block->block_contents+offset, - sizeof(trg_data->last_trajectory_frame_set_input_file_pos)); - if(trg_data->endianness_64 != TRG_BIG_ENDIAN_64) + sizeof(tng_data->last_trajectory_frame_set_input_file_pos)); + if(tng_data->endianness_64 != TRG_BIG_ENDIAN_64) { - if(trg_swap_byte_order_64(trg_data, - &trg_data->last_trajectory_frame_set_input_file_pos) + if(tng_swap_byte_order_64(tng_data, + &tng_data->last_trajectory_frame_set_input_file_pos) != TRG_SUCCESS) { printf("Cannot swap byte order to get big endian. %s: %d\n", __FILE__, __LINE__); } } - offset += sizeof(trg_data->last_trajectory_frame_set_input_file_pos); + offset += sizeof(tng_data->last_trajectory_frame_set_input_file_pos); - memcpy(&trg_data->stride_length, block->block_contents+offset, - sizeof(trg_data->stride_length)); - if(trg_data->endianness_64 != TRG_BIG_ENDIAN_64) + memcpy(&tng_data->stride_length, block->block_contents+offset, + sizeof(tng_data->stride_length)); + if(tng_data->endianness_64 != TRG_BIG_ENDIAN_64) { - if(trg_swap_byte_order_64(trg_data, &trg_data->stride_length) + if(tng_swap_byte_order_64(tng_data, &tng_data->stride_length) != TRG_SUCCESS) { printf("Cannot swap byte order to get big endian. %s: %d\n", @@ -693,101 +693,101 @@ static trg_function_status trg_read_general_info_block return(TRG_SUCCESS); } -static trg_function_status trg_write_general_info_block - (struct trg_trajectory *trg_data, - struct trg_gen_block *block, +static tng_function_status tng_write_general_info_block + (struct tng_trajectory *tng_data, + struct tng_gen_block *block, write_mode mode) { int program_name_len, forcefield_name_len, user_name_len; int computer_name_len, pgp_signature_len; int offset = 0; - if(trg_init_output_file(trg_data, FALSE) != TRG_SUCCESS) + if(tng_init_output_file(tng_data, FALSE) != TRG_SUCCESS) { return(TRG_CRITICAL); } - if(!trg_data->program_name) + if(!tng_data->program_name) { - trg_data->program_name = (char *) malloc(1); - if(!trg_data->program_name) + tng_data->program_name = (char *) malloc(1); + if(!tng_data->program_name) { printf("Cannot allocate memory (1 byte). %s: %d\n", __FILE__, __LINE__); - trg_destroy_block(block); + tng_destroy_block(block); return(TRG_CRITICAL); } - trg_data->program_name[0] = 0; + tng_data->program_name[0] = 0; } - if(!trg_data->forcefield_name) + if(!tng_data->forcefield_name) { - trg_data->forcefield_name = (char *) malloc(1); - if(!trg_data->forcefield_name) + tng_data->forcefield_name = (char *) malloc(1); + if(!tng_data->forcefield_name) { printf("Cannot allocate memory (1 byte). %s: %d\n", __FILE__, __LINE__); - trg_destroy_block(block); + tng_destroy_block(block); return(TRG_CRITICAL); } - trg_data->forcefield_name[0] = 0; + tng_data->forcefield_name[0] = 0; } - if(!trg_data->user_name) + if(!tng_data->user_name) { - trg_data->user_name = (char *) malloc(1); - if(!trg_data->user_name) + tng_data->user_name = (char *) malloc(1); + if(!tng_data->user_name) { printf("Cannot allocate memory (1 byte). %s: %d\n", __FILE__, __LINE__); - trg_destroy_block(block); + tng_destroy_block(block); return(TRG_CRITICAL); } - trg_data->user_name[0] = 0; + tng_data->user_name[0] = 0; } - if(!trg_data->computer_name) + if(!tng_data->computer_name) { - trg_data->computer_name = (char *) malloc(1); - if(!trg_data->computer_name) + tng_data->computer_name = (char *) malloc(1); + if(!tng_data->computer_name) { printf("Cannot allocate memory (1 byte). %s: %d\n", __FILE__, __LINE__); - trg_destroy_block(block); + tng_destroy_block(block); return(TRG_CRITICAL); } - trg_data->computer_name[0] = 0; + tng_data->computer_name[0] = 0; } - if(!trg_data->pgp_signature) + if(!tng_data->pgp_signature) { - trg_data->pgp_signature = (char *) malloc(1); - if(!trg_data->pgp_signature) + tng_data->pgp_signature = (char *) malloc(1); + if(!tng_data->pgp_signature) { printf("Cannot allocate memory (1 byte). %s: %d\n", __FILE__, __LINE__); - trg_destroy_block(block); + tng_destroy_block(block); return(TRG_CRITICAL); } - trg_data->pgp_signature[0] = 0; + tng_data->pgp_signature[0] = 0; } - program_name_len = min(strlen(trg_data->program_name) + 1, + program_name_len = min(strlen(tng_data->program_name) + 1, TRG_MAX_STR_LEN); - forcefield_name_len = min(strlen(trg_data->forcefield_name) + 1, + forcefield_name_len = min(strlen(tng_data->forcefield_name) + 1, TRG_MAX_STR_LEN); - user_name_len = min(strlen(trg_data->user_name) + 1, + user_name_len = min(strlen(tng_data->user_name) + 1, TRG_MAX_STR_LEN); - computer_name_len = min(strlen(trg_data->computer_name) + 1, + computer_name_len = min(strlen(tng_data->computer_name) + 1, TRG_MAX_STR_LEN); - pgp_signature_len = min(strlen(trg_data->pgp_signature) + 1, + pgp_signature_len = min(strlen(tng_data->pgp_signature) + 1, TRG_MAX_STR_LEN); /* If just dumping the whole block_contents it is not certain that the * contents are known beforehand (e.g. due to different file versions) */ if(mode == TRG_COPY_EXISTING) { - if(trg_write_block_header(trg_data, block, mode) != TRG_SUCCESS) + if(tng_write_block_header(tng_data, block, mode) != TRG_SUCCESS) { printf("Cannot write header of file %s. %s: %d\n", - trg_data->output_file_path, __FILE__, __LINE__); - trg_destroy_block(block); + tng_data->output_file_path, __FILE__, __LINE__); + tng_destroy_block(block); return(TRG_CRITICAL); } @@ -798,7 +798,7 @@ static trg_function_status trg_write_general_info_block return(TRG_FAILURE); } if(fwrite(block->block_contents, block->block_contents_size, 1, - trg_data->output_file) != 1) + tng_data->output_file) != 1) { printf("Could not write all block data. %s: %d\n", __FILE__, __LINE__); @@ -807,12 +807,12 @@ static trg_function_status trg_write_general_info_block return(TRG_SUCCESS); } - block->block_contents_size = sizeof(trg_data->time) + - sizeof(trg_data->var_num_atoms_flag) + - sizeof(trg_data->frame_set_n_frames) + - sizeof(trg_data->first_trajectory_frame_set_input_file_pos) + - sizeof(trg_data->last_trajectory_frame_set_input_file_pos) + - sizeof(trg_data->stride_length) + + block->block_contents_size = sizeof(tng_data->time) + + sizeof(tng_data->var_num_atoms_flag) + + sizeof(tng_data->frame_set_n_frames) + + sizeof(tng_data->first_trajectory_frame_set_input_file_pos) + + sizeof(tng_data->last_trajectory_frame_set_input_file_pos) + + sizeof(tng_data->stride_length) + program_name_len + forcefield_name_len + user_name_len + @@ -828,25 +828,25 @@ static trg_function_status trg_write_general_info_block { printf("Cannot allocate memory (%"PRId64" bytes). %s: %d\n", block->block_contents_size, __FILE__, __LINE__); - trg_destroy_block(block); + tng_destroy_block(block); return(TRG_CRITICAL); } - strncpy(block->block_contents, trg_data->program_name, program_name_len); + strncpy(block->block_contents, tng_data->program_name, program_name_len); offset += program_name_len; - strncpy(block->block_contents+offset, trg_data->forcefield_name, + strncpy(block->block_contents+offset, tng_data->forcefield_name, forcefield_name_len); offset += forcefield_name_len; - strncpy(block->block_contents+offset, trg_data->user_name, user_name_len); + strncpy(block->block_contents+offset, tng_data->user_name, user_name_len); offset += user_name_len; - memcpy(block->block_contents+offset, &trg_data->time, - sizeof(trg_data->time)); - if(trg_data->endianness_64 != TRG_BIG_ENDIAN_64) + memcpy(block->block_contents+offset, &tng_data->time, + sizeof(tng_data->time)); + if(tng_data->endianness_64 != TRG_BIG_ENDIAN_64) { - if(trg_swap_byte_order_64(trg_data, (int64_t *) + if(tng_swap_byte_order_64(tng_data, (int64_t *) (block->block_contents+offset)) != TRG_SUCCESS) { @@ -854,25 +854,25 @@ static trg_function_status trg_write_general_info_block __FILE__, __LINE__); } } - offset += sizeof(trg_data->time); + offset += sizeof(tng_data->time); - strncpy(block->block_contents+offset, trg_data->computer_name, + strncpy(block->block_contents+offset, tng_data->computer_name, computer_name_len); offset += computer_name_len; - strncpy(block->block_contents+offset, trg_data->pgp_signature, + strncpy(block->block_contents+offset, tng_data->pgp_signature, pgp_signature_len); offset += pgp_signature_len; - memcpy(block->block_contents+offset, &trg_data->var_num_atoms_flag, - sizeof(trg_data->var_num_atoms_flag)); - offset += sizeof(trg_data->var_num_atoms_flag); + memcpy(block->block_contents+offset, &tng_data->var_num_atoms_flag, + sizeof(tng_data->var_num_atoms_flag)); + offset += sizeof(tng_data->var_num_atoms_flag); - memcpy(block->block_contents+offset, &trg_data->frame_set_n_frames, - sizeof(trg_data->frame_set_n_frames)); - if(trg_data->endianness_64 != TRG_BIG_ENDIAN_64) + memcpy(block->block_contents+offset, &tng_data->frame_set_n_frames, + sizeof(tng_data->frame_set_n_frames)); + if(tng_data->endianness_64 != TRG_BIG_ENDIAN_64) { - if(trg_swap_byte_order_64(trg_data, (int64_t *) + if(tng_swap_byte_order_64(tng_data, (int64_t *) (block->block_contents+offset)) != TRG_SUCCESS) { @@ -880,14 +880,14 @@ static trg_function_status trg_write_general_info_block __FILE__, __LINE__); } } - offset += sizeof(trg_data->frame_set_n_frames); + offset += sizeof(tng_data->frame_set_n_frames); memcpy(block->block_contents+offset, - &trg_data->first_trajectory_frame_set_input_file_pos, - sizeof(trg_data->first_trajectory_frame_set_input_file_pos)); - if(trg_data->endianness_64 != TRG_BIG_ENDIAN_64) + &tng_data->first_trajectory_frame_set_input_file_pos, + sizeof(tng_data->first_trajectory_frame_set_input_file_pos)); + if(tng_data->endianness_64 != TRG_BIG_ENDIAN_64) { - if(trg_swap_byte_order_64(trg_data, (int64_t *) + if(tng_swap_byte_order_64(tng_data, (int64_t *) (block->block_contents+offset)) != TRG_SUCCESS) { @@ -895,14 +895,14 @@ static trg_function_status trg_write_general_info_block __FILE__, __LINE__); } } - offset += sizeof(trg_data->first_trajectory_frame_set_input_file_pos); + offset += sizeof(tng_data->first_trajectory_frame_set_input_file_pos); memcpy(block->block_contents+offset, - &trg_data->last_trajectory_frame_set_input_file_pos, - sizeof(trg_data->last_trajectory_frame_set_input_file_pos)); - if(trg_data->endianness_64 != TRG_BIG_ENDIAN_64) + &tng_data->last_trajectory_frame_set_input_file_pos, + sizeof(tng_data->last_trajectory_frame_set_input_file_pos)); + if(tng_data->endianness_64 != TRG_BIG_ENDIAN_64) { - if(trg_swap_byte_order_64(trg_data, (int64_t *) + if(tng_swap_byte_order_64(tng_data, (int64_t *) (block->block_contents+offset)) != TRG_SUCCESS) { @@ -910,14 +910,14 @@ static trg_function_status trg_write_general_info_block __FILE__, __LINE__); } } - offset += sizeof(trg_data->last_trajectory_frame_set_input_file_pos); + offset += sizeof(tng_data->last_trajectory_frame_set_input_file_pos); - memcpy(block->block_contents+offset, &trg_data->stride_length, - sizeof(trg_data->stride_length)); - if(trg_data->endianness_64 != TRG_BIG_ENDIAN_64) + memcpy(block->block_contents+offset, &tng_data->stride_length, + sizeof(tng_data->stride_length)); + if(tng_data->endianness_64 != TRG_BIG_ENDIAN_64) { - if(trg_swap_byte_order_64(trg_data, (int64_t *) + if(tng_swap_byte_order_64(tng_data, (int64_t *) (block->block_contents+offset)) != TRG_SUCCESS) { @@ -927,19 +927,19 @@ static trg_function_status trg_write_general_info_block } - if(trg_write_block_header(trg_data, block, mode) != TRG_SUCCESS) + if(tng_write_block_header(tng_data, block, mode) != TRG_SUCCESS) { printf("Cannot write header of file %s. %s: %d\n", - trg_data->output_file_path, __FILE__, __LINE__); - trg_destroy_block(block); + tng_data->output_file_path, __FILE__, __LINE__); + tng_destroy_block(block); return(TRG_CRITICAL); } if(fwrite(block->block_contents, block->block_contents_size, 1, - trg_data->output_file) != 1) + tng_data->output_file) != 1) { printf("Could not write all block data. %s: %d\n", __FILE__, __LINE__); - trg_destroy_block(block); + tng_destroy_block(block); return(TRG_CRITICAL); } @@ -947,21 +947,21 @@ static trg_function_status trg_write_general_info_block } /* FIXME: Update this according to the new specs */ -static trg_function_status trg_read_molecules_block - (struct trg_trajectory *trg_data, - struct trg_gen_block *block) +static tng_function_status tng_read_molecules_block + (struct tng_trajectory *tng_data, + struct tng_gen_block *block) { int i, j, k, l, len, offset = 0; - struct trg_molecule *molecule; - struct trg_chain *chain; - struct trg_residue *residue; - struct trg_atom *atom; - struct trg_bond *bond; - trg_bool same_hash; + struct tng_molecule *molecule; + struct tng_chain *chain; + struct tng_residue *residue; + struct tng_atom *atom; + struct tng_bond *bond; + tng_bool same_hash; - if(trg_init_input_file(trg_data, FALSE) != TRG_SUCCESS) + if(tng_init_input_file(tng_data, FALSE) != TRG_SUCCESS) { - trg_destroy_block(block); + tng_destroy_block(block); return(TRG_CRITICAL); } @@ -975,14 +975,14 @@ static trg_function_status trg_read_molecules_block { printf("Cannot allocate memory (%"PRId64" bytes). %s: %d\n", block->block_contents_size, __FILE__, __LINE__); - trg_destroy_block(block); + tng_destroy_block(block); return(TRG_CRITICAL); } /* Read the whole block into block_contents to be able to write it to disk * even if it cannot be interpreted. */ if(fread(block->block_contents, block->block_contents_size, 1, - trg_data->input_file) == 0) + tng_data->input_file) == 0) { printf("Cannot read block. %s: %d\n", __FILE__, __LINE__); } @@ -990,7 +990,7 @@ static trg_function_status trg_read_molecules_block /* FIXME: Does not check if the size of the contents matches the expected * size or if the contents can be read. */ - if(trg_verify_hash_match(block, &same_hash) != TRG_SUCCESS) + if(tng_verify_hash_match(block, &same_hash) != TRG_SUCCESS) { printf("Error comparing hashes. %s: %d\n", __FILE__, __LINE__); return(TRG_FAILURE); @@ -1003,66 +1003,66 @@ static trg_function_status trg_read_molecules_block // return(TRG_FAILURE); } - memcpy(&trg_data->n_molecules, block->block_contents, - sizeof(trg_data->n_molecules)); - if(trg_data->endianness_64 != TRG_BIG_ENDIAN_64) + memcpy(&tng_data->n_molecules, block->block_contents, + sizeof(tng_data->n_molecules)); + if(tng_data->endianness_64 != TRG_BIG_ENDIAN_64) { - if(trg_swap_byte_order_64(trg_data, &trg_data->n_molecules) + if(tng_swap_byte_order_64(tng_data, &tng_data->n_molecules) != TRG_SUCCESS) { printf("Cannot swap byte order to get big endian. %s: %d\n", __FILE__, __LINE__); } } - offset += sizeof(trg_data->n_molecules); + offset += sizeof(tng_data->n_molecules); - if(trg_data->molecules) + if(tng_data->molecules) { - free(trg_data->molecules); + free(tng_data->molecules); } - trg_data->n_particles = 0; + tng_data->n_particles = 0; - trg_data->molecules = (struct trg_molecule *) - malloc(trg_data->n_molecules * - sizeof(struct trg_molecule)); - if(!trg_data->molecules) + tng_data->molecules = (struct tng_molecule *) + malloc(tng_data->n_molecules * + sizeof(struct tng_molecule)); + if(!tng_data->molecules) { printf("Cannot allocate memory (%"PRId64" bytes). %s: %d\n", - trg_data->n_molecules * sizeof(struct trg_molecule), + tng_data->n_molecules * sizeof(struct tng_molecule), __FILE__, __LINE__); - trg_destroy_block(block); + tng_destroy_block(block); return(TRG_CRITICAL); } - if(!trg_data->var_num_atoms_flag) + if(!tng_data->var_num_atoms_flag) { - if(trg_data->molecule_cnt_list) + if(tng_data->molecule_cnt_list) { - free(trg_data->molecule_cnt_list); + free(tng_data->molecule_cnt_list); } - trg_data->molecule_cnt_list = (int64_t *) malloc(sizeof(int64_t) * - trg_data->n_molecules); - if(!trg_data->molecule_cnt_list) + tng_data->molecule_cnt_list = (int64_t *) malloc(sizeof(int64_t) * + tng_data->n_molecules); + if(!tng_data->molecule_cnt_list) { printf("Cannot allocate memory (%"PRId64" bytes). %s: %d\n", - trg_data->n_molecules * sizeof(struct trg_molecule), + tng_data->n_molecules * sizeof(struct tng_molecule), __FILE__, __LINE__); - trg_destroy_block(block); + tng_destroy_block(block); return(TRG_CRITICAL); } } - for(i=0; i < trg_data->n_molecules; i++) + for(i=0; i < tng_data->n_molecules; i++) { - molecule = &trg_data->molecules[i]; + molecule = &tng_data->molecules[i]; memcpy(&molecule->id, block->block_contents+offset, sizeof(molecule->id)); - if(trg_data->endianness_64 != TRG_BIG_ENDIAN_64) + if(tng_data->endianness_64 != TRG_BIG_ENDIAN_64) { - if(trg_swap_byte_order_64(trg_data, &molecule->id) != TRG_SUCCESS) + if(tng_swap_byte_order_64(tng_data, &molecule->id) != TRG_SUCCESS) { printf("Cannot swap byte order to get big endian. %s: %d\n", __FILE__, __LINE__); @@ -1078,9 +1078,9 @@ static trg_function_status trg_read_molecules_block memcpy(&molecule->quaternary_str, block->block_contents+offset, sizeof(molecule->quaternary_str)); - if(trg_data->endianness_64 != TRG_BIG_ENDIAN_64) + if(tng_data->endianness_64 != TRG_BIG_ENDIAN_64) { - if(trg_swap_byte_order_64(trg_data, &molecule->quaternary_str) != TRG_SUCCESS) + if(tng_swap_byte_order_64(tng_data, &molecule->quaternary_str) != TRG_SUCCESS) { printf("Cannot swap byte order to get big endian. %s: %d\n", __FILE__, __LINE__); @@ -1088,15 +1088,15 @@ static trg_function_status trg_read_molecules_block } offset += sizeof(molecule->quaternary_str); - if(!trg_data->var_num_atoms_flag) + if(!tng_data->var_num_atoms_flag) { - memcpy(&trg_data->molecule_cnt_list[i], + memcpy(&tng_data->molecule_cnt_list[i], block->block_contents+offset, sizeof(int64_t)); - if(trg_data->endianness_64 != TRG_BIG_ENDIAN_64) + if(tng_data->endianness_64 != TRG_BIG_ENDIAN_64) { - if(trg_swap_byte_order_64(trg_data, - &trg_data->molecule_cnt_list[i]) != TRG_SUCCESS) + if(tng_swap_byte_order_64(tng_data, + &tng_data->molecule_cnt_list[i]) != TRG_SUCCESS) { printf("Cannot swap byte order to get big endian. %s: %d\n", __FILE__, __LINE__); @@ -1108,9 +1108,9 @@ static trg_function_status trg_read_molecules_block memcpy(&molecule->n_chains, block->block_contents+offset, sizeof(molecule->n_chains)); - if(trg_data->endianness_64 != TRG_BIG_ENDIAN_64) + if(tng_data->endianness_64 != TRG_BIG_ENDIAN_64) { - if(trg_swap_byte_order_64(trg_data, &molecule->n_chains) + if(tng_swap_byte_order_64(tng_data, &molecule->n_chains) != TRG_SUCCESS) { printf("Cannot swap byte order to get big endian. %s: %d\n", @@ -1121,9 +1121,9 @@ static trg_function_status trg_read_molecules_block memcpy(&molecule->n_residues, block->block_contents+offset, sizeof(molecule->n_residues)); - if(trg_data->endianness_64 != TRG_BIG_ENDIAN_64) + if(tng_data->endianness_64 != TRG_BIG_ENDIAN_64) { - if(trg_swap_byte_order_64(trg_data, &molecule->n_residues) + if(tng_swap_byte_order_64(tng_data, &molecule->n_residues) != TRG_SUCCESS) { printf("Cannot swap byte order to get big endian. %s: %d\n", @@ -1134,9 +1134,9 @@ static trg_function_status trg_read_molecules_block memcpy(&molecule->n_atoms, block->block_contents+offset, sizeof(molecule->n_atoms)); - if(trg_data->endianness_64 != TRG_BIG_ENDIAN_64) + if(tng_data->endianness_64 != TRG_BIG_ENDIAN_64) { - if(trg_swap_byte_order_64(trg_data, &molecule->n_atoms) + if(tng_swap_byte_order_64(tng_data, &molecule->n_atoms) != TRG_SUCCESS) { printf("Cannot swap byte order to get big endian. %s: %d\n", @@ -1145,44 +1145,44 @@ static trg_function_status trg_read_molecules_block } offset += sizeof(molecule->n_atoms); - trg_data->n_particles += molecule->n_atoms * - trg_data->molecule_cnt_list[i]; + tng_data->n_particles += molecule->n_atoms * + tng_data->molecule_cnt_list[i]; - molecule->chains = (struct trg_chain *) malloc(molecule->n_chains * - sizeof(struct trg_chain)); + molecule->chains = (struct tng_chain *) malloc(molecule->n_chains * + sizeof(struct tng_chain)); if(!molecule->chains) { printf("Cannot allocate memory (%"PRId64" bytes). %s: %d\n", - molecule->n_chains * sizeof(struct trg_chain), + molecule->n_chains * sizeof(struct tng_chain), __FILE__, __LINE__); - trg_destroy_block(block); + tng_destroy_block(block); return(TRG_CRITICAL); } chain = molecule->chains; - molecule->residues = (struct trg_residue *) + molecule->residues = (struct tng_residue *) malloc(molecule->n_residues * - sizeof(struct trg_residue)); + sizeof(struct tng_residue)); if(!molecule->residues) { printf("Cannot allocate memory (%"PRId64" bytes). %s: %d\n", - molecule->n_residues * sizeof(struct trg_residue), + molecule->n_residues * sizeof(struct tng_residue), __FILE__, __LINE__); - trg_destroy_block(block); + tng_destroy_block(block); return(TRG_CRITICAL); } residue = molecule->residues; - molecule->atoms = (struct trg_atom *) malloc(molecule->n_atoms * - sizeof(struct trg_atom)); + molecule->atoms = (struct tng_atom *) malloc(molecule->n_atoms * + sizeof(struct tng_atom)); if(!molecule->atoms) { printf("Cannot allocate memory (%"PRId64" bytes). %s: %d\n", - molecule->n_atoms * sizeof(struct trg_atom), + molecule->n_atoms * sizeof(struct tng_atom), __FILE__, __LINE__); - trg_destroy_block(block); + tng_destroy_block(block); return(TRG_CRITICAL); } @@ -1194,9 +1194,9 @@ static trg_function_status trg_read_molecules_block memcpy(&chain->id, block->block_contents+offset, sizeof(chain->id)); - if(trg_data->endianness_64 != TRG_BIG_ENDIAN_64) + if(tng_data->endianness_64 != TRG_BIG_ENDIAN_64) { - if(trg_swap_byte_order_64(trg_data, &chain->id) != TRG_SUCCESS) + if(tng_swap_byte_order_64(tng_data, &chain->id) != TRG_SUCCESS) { printf("Cannot swap byte order to get big endian. %s: %d\n", __FILE__, __LINE__); @@ -1213,9 +1213,9 @@ static trg_function_status trg_read_molecules_block memcpy(&chain->n_residues, block->block_contents+offset, sizeof(chain->n_residues)); - if(trg_data->endianness_64 != TRG_BIG_ENDIAN_64) + if(tng_data->endianness_64 != TRG_BIG_ENDIAN_64) { - if(trg_swap_byte_order_64(trg_data, &chain->n_residues) + if(tng_swap_byte_order_64(tng_data, &chain->n_residues) != TRG_SUCCESS) { printf("Cannot swap byte order to get big endian. %s: %d\n", @@ -1230,9 +1230,9 @@ static trg_function_status trg_read_molecules_block residue->chain = chain; memcpy(&residue->id, block->block_contents+offset, sizeof(residue->id)); - if(trg_data->endianness_64 != TRG_BIG_ENDIAN_64) + if(tng_data->endianness_64 != TRG_BIG_ENDIAN_64) { - if(trg_swap_byte_order_64(trg_data, &residue->id) != TRG_SUCCESS) + if(tng_swap_byte_order_64(tng_data, &residue->id) != TRG_SUCCESS) { printf("Cannot swap byte order to get big endian. %s: %d\n", __FILE__, __LINE__); @@ -1249,9 +1249,9 @@ static trg_function_status trg_read_molecules_block memcpy(&residue->n_atoms, block->block_contents+offset, sizeof(residue->n_atoms)); - if(trg_data->endianness_64 != TRG_BIG_ENDIAN_64) + if(tng_data->endianness_64 != TRG_BIG_ENDIAN_64) { - if(trg_swap_byte_order_64(trg_data, &residue->n_atoms) + if(tng_swap_byte_order_64(tng_data, &residue->n_atoms) != TRG_SUCCESS) { printf("Cannot swap byte order to get big endian. %s: %d\n", @@ -1267,9 +1267,9 @@ static trg_function_status trg_read_molecules_block memcpy(&atom->id, block->block_contents+offset, sizeof(atom->id)); - if(trg_data->endianness_64 != TRG_BIG_ENDIAN_64) + if(tng_data->endianness_64 != TRG_BIG_ENDIAN_64) { - if(trg_swap_byte_order_64(trg_data, &atom->id) != TRG_SUCCESS) + if(tng_swap_byte_order_64(tng_data, &atom->id) != TRG_SUCCESS) { printf("Cannot swap byte order to get big endian. %s: %d\n", __FILE__, __LINE__); @@ -1300,9 +1300,9 @@ static trg_function_status trg_read_molecules_block memcpy(&molecule->n_bonds, block->block_contents+offset, sizeof(molecule->n_bonds)); - if(trg_data->endianness_64 != TRG_BIG_ENDIAN_64) + if(tng_data->endianness_64 != TRG_BIG_ENDIAN_64) { - if(trg_swap_byte_order_64(trg_data, &molecule->n_bonds) + if(tng_swap_byte_order_64(tng_data, &molecule->n_bonds) != TRG_SUCCESS) { printf("Cannot swap byte order to get big endian. %s: %d\n", @@ -1311,14 +1311,14 @@ static trg_function_status trg_read_molecules_block } offset += sizeof(molecule->n_bonds); - molecule->bonds = (struct trg_bond *) malloc(molecule->n_bonds * - sizeof(struct trg_bond)); + molecule->bonds = (struct tng_bond *) malloc(molecule->n_bonds * + sizeof(struct tng_bond)); if(!molecule->bonds) { printf("Cannot allocate memory (%"PRId64" bytes). %s: %d\n", - molecule->n_bonds * sizeof(struct trg_bond), + molecule->n_bonds * sizeof(struct tng_bond), __FILE__, __LINE__); - trg_destroy_block(block); + tng_destroy_block(block); return(TRG_CRITICAL); } @@ -1328,9 +1328,9 @@ static trg_function_status trg_read_molecules_block { memcpy(&bond->from_atom_id, block->block_contents+offset, sizeof(bond->from_atom_id)); - if(trg_data->endianness_64 != TRG_BIG_ENDIAN_64) + if(tng_data->endianness_64 != TRG_BIG_ENDIAN_64) { - if(trg_swap_byte_order_64(trg_data, &bond->from_atom_id) + if(tng_swap_byte_order_64(tng_data, &bond->from_atom_id) != TRG_SUCCESS) { printf("Cannot swap byte order to get big endian. %s: %d\n", @@ -1341,9 +1341,9 @@ static trg_function_status trg_read_molecules_block memcpy(&bond->to_atom_id, block->block_contents+offset, sizeof(bond->to_atom_id)); - if(trg_data->endianness_64 != TRG_BIG_ENDIAN_64) + if(tng_data->endianness_64 != TRG_BIG_ENDIAN_64) { - if(trg_swap_byte_order_64(trg_data, &bond->to_atom_id) + if(tng_swap_byte_order_64(tng_data, &bond->to_atom_id) != TRG_SUCCESS) { printf("Cannot swap byte order to get big endian. %s: %d\n", @@ -1360,35 +1360,35 @@ static trg_function_status trg_read_molecules_block } /* FIXME: Update this according to the new specs */ -static trg_function_status trg_write_molecules_block - (struct trg_trajectory *trg_data, - struct trg_gen_block *block, +static tng_function_status tng_write_molecules_block + (struct tng_trajectory *tng_data, + struct tng_gen_block *block, write_mode mode) { int len = 0; int i, j, k, l, offset = 0; - struct trg_molecule *molecule; - struct trg_chain *chain; - struct trg_residue *residue; - struct trg_atom *atom; - struct trg_bond *bond; + struct tng_molecule *molecule; + struct tng_chain *chain; + struct tng_residue *residue; + struct tng_atom *atom; + struct tng_bond *bond; - if(trg_init_output_file(trg_data, FALSE) != TRG_SUCCESS) + if(tng_init_output_file(tng_data, FALSE) != TRG_SUCCESS) { - trg_destroy_block(block); + tng_destroy_block(block); return(TRG_CRITICAL); } - if(mode != TRG_COPY_EXISTING && !trg_data->molecules) + if(mode != TRG_COPY_EXISTING && !tng_data->molecules) { return(TRG_SUCCESS); } // printf("Predicting block size\n"); /* First predict the size of the block */ - for(i = 0; i < trg_data->n_molecules; i++) + for(i = 0; i < tng_data->n_molecules; i++) { - molecule = &trg_data->molecules[i]; + molecule = &tng_data->molecules[i]; // printf("mol %s\n", molecule->name); if(!molecule->name) { @@ -1397,7 +1397,7 @@ static trg_function_status trg_write_molecules_block { printf("Cannot allocate memory (1 byte). %s: %d\n", __FILE__, __LINE__); - trg_destroy_block(block); + tng_destroy_block(block); return(TRG_CRITICAL); } molecule->name[0] = 0; @@ -1416,7 +1416,7 @@ static trg_function_status trg_write_molecules_block { printf("Cannot allocate memory (1 byte). %s: %d\n", __FILE__, __LINE__); - trg_destroy_block(block); + tng_destroy_block(block); return(TRG_CRITICAL); } chain->name[0] = 0; @@ -1440,7 +1440,7 @@ static trg_function_status trg_write_molecules_block { printf("Cannot allocate memory (1 byte). %s: %d\n", __FILE__, __LINE__); - trg_destroy_block(block); + tng_destroy_block(block); return(TRG_CRITICAL); } residue->name[0] = 0; @@ -1463,7 +1463,7 @@ static trg_function_status trg_write_molecules_block { printf("Cannot allocate memory (1 byte). %s: %d\n", __FILE__, __LINE__); - trg_destroy_block(block); + tng_destroy_block(block); return(TRG_CRITICAL); } atom->name[0] = 0; @@ -1477,7 +1477,7 @@ static trg_function_status trg_write_molecules_block { printf("Cannot allocate memory (1 byte). %s: %d\n", __FILE__, __LINE__); - trg_destroy_block(block); + tng_destroy_block(block); return(TRG_CRITICAL); } atom->atom_type[0] = 0; @@ -1498,11 +1498,11 @@ static trg_function_status trg_write_molecules_block * contents are known beforehand (e.g. due to different file versions) */ if(mode == TRG_COPY_EXISTING) { - if(trg_write_block_header(trg_data, block, mode) != TRG_SUCCESS) + if(tng_write_block_header(tng_data, block, mode) != TRG_SUCCESS) { printf("Cannot write header of file %s. %s: %d\n", - trg_data->output_file_path, __FILE__, __LINE__); - trg_destroy_block(block); + tng_data->output_file_path, __FILE__, __LINE__); + tng_destroy_block(block); return(TRG_CRITICAL); } @@ -1512,29 +1512,29 @@ static trg_function_status trg_write_molecules_block return(TRG_FAILURE); } if(fwrite(block->block_contents, block->block_contents_size, 1, - trg_data->output_file) != 1) + tng_data->output_file) != 1) { printf("Could not write all block data. %s: %d\n", __FILE__, __LINE__); - trg_destroy_block(block); + tng_destroy_block(block); return(TRG_CRITICAL); } return(TRG_SUCCESS); } - block->block_contents_size = sizeof(trg_data->n_molecules) + + block->block_contents_size = sizeof(tng_data->n_molecules) + (sizeof(molecule->id) + sizeof(molecule->quaternary_str) + sizeof(molecule->n_chains) + sizeof(molecule->n_residues) + sizeof(molecule->n_atoms) + sizeof(molecule->n_bonds)) * - trg_data->n_molecules + + tng_data->n_molecules + len; - if(!trg_data->var_num_atoms_flag) + if(!tng_data->var_num_atoms_flag) { - block->block_contents_size += trg_data->n_molecules * sizeof(int64_t); + block->block_contents_size += tng_data->n_molecules * sizeof(int64_t); } if(block->block_contents) @@ -1546,15 +1546,15 @@ static trg_function_status trg_write_molecules_block { printf("Cannot allocate memory (%"PRId64" bytes). %s: %d\n", block->block_contents_size, __FILE__, __LINE__); - trg_destroy_block(block); + tng_destroy_block(block); return(TRG_CRITICAL); } - memcpy(block->block_contents+offset, &trg_data->n_molecules, - sizeof(trg_data->n_molecules)); - if(trg_data->endianness_64 != TRG_BIG_ENDIAN_64) + memcpy(block->block_contents+offset, &tng_data->n_molecules, + sizeof(tng_data->n_molecules)); + if(tng_data->endianness_64 != TRG_BIG_ENDIAN_64) { - if(trg_swap_byte_order_64(trg_data, + if(tng_swap_byte_order_64(tng_data, (int64_t *)(block->block_contents+offset)) != TRG_SUCCESS) { @@ -1562,17 +1562,17 @@ static trg_function_status trg_write_molecules_block __FILE__, __LINE__); } } - offset += sizeof(trg_data->n_molecules); + offset += sizeof(tng_data->n_molecules); - for(i = 0; i < trg_data->n_molecules; i++) + for(i = 0; i < tng_data->n_molecules; i++) { - molecule = &trg_data->molecules[i]; + molecule = &tng_data->molecules[i]; // printf("i=%d\n", i); memcpy(block->block_contents+offset, &molecule->id, sizeof(molecule->id)); - if(trg_data->endianness_64 != TRG_BIG_ENDIAN_64) + if(tng_data->endianness_64 != TRG_BIG_ENDIAN_64) { - if(trg_swap_byte_order_64(trg_data, + if(tng_swap_byte_order_64(tng_data, (int64_t *)(block->block_contents+offset)) != TRG_SUCCESS) { @@ -1589,9 +1589,9 @@ static trg_function_status trg_write_molecules_block memcpy(block->block_contents+offset, &molecule->quaternary_str, sizeof(molecule->quaternary_str)); - if(trg_data->endianness_64 != TRG_BIG_ENDIAN_64) + if(tng_data->endianness_64 != TRG_BIG_ENDIAN_64) { - if(trg_swap_byte_order_64(trg_data, + if(tng_swap_byte_order_64(tng_data, (int64_t *)(block->block_contents+offset)) != TRG_SUCCESS) { @@ -1601,13 +1601,13 @@ static trg_function_status trg_write_molecules_block } offset += sizeof(molecule->quaternary_str); - if(!trg_data->var_num_atoms_flag) + if(!tng_data->var_num_atoms_flag) { memcpy(block->block_contents+offset, - &trg_data->molecule_cnt_list[i], sizeof(int64_t)); - if(trg_data->endianness_64 != TRG_BIG_ENDIAN_64) + &tng_data->molecule_cnt_list[i], sizeof(int64_t)); + if(tng_data->endianness_64 != TRG_BIG_ENDIAN_64) { - if(trg_swap_byte_order_64(trg_data, + if(tng_swap_byte_order_64(tng_data, (int64_t *)(block->block_contents+offset)) != TRG_SUCCESS) { @@ -1620,9 +1620,9 @@ static trg_function_status trg_write_molecules_block memcpy(block->block_contents+offset, &molecule->n_chains, sizeof(molecule->n_chains)); - if(trg_data->endianness_64 != TRG_BIG_ENDIAN_64) + if(tng_data->endianness_64 != TRG_BIG_ENDIAN_64) { - if(trg_swap_byte_order_64(trg_data, + if(tng_swap_byte_order_64(tng_data, (int64_t *)(block->block_contents+offset)) != TRG_SUCCESS) { @@ -1634,9 +1634,9 @@ static trg_function_status trg_write_molecules_block memcpy(block->block_contents+offset, &molecule->n_residues, sizeof(molecule->n_residues)); - if(trg_data->endianness_64 != TRG_BIG_ENDIAN_64) + if(tng_data->endianness_64 != TRG_BIG_ENDIAN_64) { - if(trg_swap_byte_order_64(trg_data, + if(tng_swap_byte_order_64(tng_data, (int64_t *)(block->block_contents+offset)) != TRG_SUCCESS) { @@ -1648,9 +1648,9 @@ static trg_function_status trg_write_molecules_block memcpy(block->block_contents+offset, &molecule->n_atoms, sizeof(molecule->n_atoms)); - if(trg_data->endianness_64 != TRG_BIG_ENDIAN_64) + if(tng_data->endianness_64 != TRG_BIG_ENDIAN_64) { - if(trg_swap_byte_order_64(trg_data, + if(tng_swap_byte_order_64(tng_data, (int64_t *)(block->block_contents+offset)) != TRG_SUCCESS) { @@ -1664,9 +1664,9 @@ static trg_function_status trg_write_molecules_block for(j = molecule->n_chains; j--;) { memcpy(block->block_contents+offset, &chain->id, sizeof(chain->id)); - if(trg_data->endianness_64 != TRG_BIG_ENDIAN_64) + if(tng_data->endianness_64 != TRG_BIG_ENDIAN_64) { - if(trg_swap_byte_order_64(trg_data, + if(tng_swap_byte_order_64(tng_data, (int64_t *)(block->block_contents+offset)) != TRG_SUCCESS) { @@ -1682,9 +1682,9 @@ static trg_function_status trg_write_molecules_block memcpy(block->block_contents+offset, &chain->n_residues, sizeof(chain->n_residues)); - if(trg_data->endianness_64 != TRG_BIG_ENDIAN_64) + if(tng_data->endianness_64 != TRG_BIG_ENDIAN_64) { - if(trg_swap_byte_order_64(trg_data, + if(tng_swap_byte_order_64(tng_data, (int64_t *)(block->block_contents+offset)) != TRG_SUCCESS) { @@ -1698,9 +1698,9 @@ static trg_function_status trg_write_molecules_block for(k = chain->n_residues; k--;) { memcpy(block->block_contents+offset, &residue->id, sizeof(residue->id)); - if(trg_data->endianness_64 != TRG_BIG_ENDIAN_64) + if(tng_data->endianness_64 != TRG_BIG_ENDIAN_64) { - if(trg_swap_byte_order_64(trg_data, + if(tng_swap_byte_order_64(tng_data, (int64_t *)(block->block_contents+offset)) != TRG_SUCCESS) { @@ -1716,9 +1716,9 @@ static trg_function_status trg_write_molecules_block memcpy(block->block_contents+offset, &residue->n_atoms, sizeof(residue->n_atoms)); - if(trg_data->endianness_64 != TRG_BIG_ENDIAN_64) + if(tng_data->endianness_64 != TRG_BIG_ENDIAN_64) { - if(trg_swap_byte_order_64(trg_data, + if(tng_swap_byte_order_64(tng_data, (int64_t *)(block->block_contents+offset)) != TRG_SUCCESS) { @@ -1733,9 +1733,9 @@ static trg_function_status trg_write_molecules_block { // printf("j=%d\n", j); memcpy(block->block_contents+offset, &atom->id, sizeof(atom->id)); - if(trg_data->endianness_64 != TRG_BIG_ENDIAN_64) + if(tng_data->endianness_64 != TRG_BIG_ENDIAN_64) { - if(trg_swap_byte_order_64(trg_data, + if(tng_swap_byte_order_64(tng_data, (int64_t *)(block->block_contents+offset)) != TRG_SUCCESS) { @@ -1762,9 +1762,9 @@ static trg_function_status trg_write_molecules_block memcpy(block->block_contents+offset, &molecule->n_bonds, sizeof(molecule->n_bonds)); - if(trg_data->endianness_64 != TRG_BIG_ENDIAN_64) + if(tng_data->endianness_64 != TRG_BIG_ENDIAN_64) { - if(trg_swap_byte_order_64(trg_data, (int64_t *) + if(tng_swap_byte_order_64(tng_data, (int64_t *) (block->block_contents+offset)) != TRG_SUCCESS) { @@ -1779,9 +1779,9 @@ static trg_function_status trg_write_molecules_block { memcpy(block->block_contents+offset, &bond->from_atom_id, sizeof(bond->from_atom_id)); - if(trg_data->endianness_64 != TRG_BIG_ENDIAN_64) + if(tng_data->endianness_64 != TRG_BIG_ENDIAN_64) { - if(trg_swap_byte_order_64(trg_data, (int64_t *) + if(tng_swap_byte_order_64(tng_data, (int64_t *) (block->block_contents+offset)) != TRG_SUCCESS) { @@ -1793,9 +1793,9 @@ static trg_function_status trg_write_molecules_block memcpy(block->block_contents+offset, &bond->to_atom_id, sizeof(bond->to_atom_id)); - if(trg_data->endianness_64 != TRG_BIG_ENDIAN_64) + if(tng_data->endianness_64 != TRG_BIG_ENDIAN_64) { - if(trg_swap_byte_order_64(trg_data, (int64_t *) + if(tng_swap_byte_order_64(tng_data, (int64_t *) (block->block_contents+offset)) != TRG_SUCCESS) { printf("Cannot swap byte order to get big endian. %s: %d\n", @@ -1808,20 +1808,20 @@ static trg_function_status trg_write_molecules_block } } - if(trg_write_block_header(trg_data, block, mode) != TRG_SUCCESS) + if(tng_write_block_header(tng_data, block, mode) != TRG_SUCCESS) { printf("Cannot write header of file %s. %s: %d\n", - trg_data->output_file_path, __FILE__, __LINE__); - trg_destroy_block(block); + tng_data->output_file_path, __FILE__, __LINE__); + tng_destroy_block(block); return(TRG_CRITICAL); } if(fwrite(block->block_contents, block->block_contents_size, 1, - trg_data->output_file) != 1) + tng_data->output_file) != 1) { printf("Could not write all block data. %s: %d\n", __FILE__, __LINE__); - trg_destroy_block(block); + tng_destroy_block(block); return(TRG_CRITICAL); } @@ -1829,20 +1829,20 @@ static trg_function_status trg_write_molecules_block } -static trg_function_status trg_read_frame_set_block - (struct trg_trajectory *trg_data, - struct trg_gen_block *block) +static tng_function_status tng_read_frame_set_block + (struct tng_trajectory *tng_data, + struct tng_gen_block *block) { int i, file_pos, offset = 0; int64_t prev_n_particles; - trg_bool same_hash; - struct trg_trajectory_frame_set *frame_set = - &trg_data->current_trajectory_frame_set; - struct trg_particle_mapping *mapping; + tng_bool same_hash; + struct tng_trajectory_frame_set *frame_set = + &tng_data->current_trajectory_frame_set; + struct tng_particle_mapping *mapping; - if(trg_init_input_file(trg_data, FALSE) != TRG_SUCCESS) + if(tng_init_input_file(tng_data, FALSE) != TRG_SUCCESS) { - trg_destroy_block(block); + tng_destroy_block(block); return(TRG_CRITICAL); } @@ -1856,24 +1856,24 @@ static trg_function_status trg_read_frame_set_block { printf("Cannot allocate memory (%"PRId64" bytes). %s: %d\n", block->block_contents_size, __FILE__, __LINE__); - trg_destroy_block(block); + tng_destroy_block(block); return(TRG_CRITICAL); } /* Read the whole block into block_contents to be able to write it to * disk even if it cannot be interpreted. */ if(fread(block->block_contents, block->block_contents_size, 1, - trg_data->input_file) == 0) + tng_data->input_file) == 0) { printf("Cannot read block. %s: %d\n", __FILE__, __LINE__); - trg_destroy_block(block); + tng_destroy_block(block); return(TRG_CRITICAL); } /* FIXME: Does not check if the size of the contents matches the expected * size or if the contents can be read. */ - if(trg_verify_hash_match(block, &same_hash) != TRG_SUCCESS) + if(tng_verify_hash_match(block, &same_hash) != TRG_SUCCESS) { printf("Error comparing hashes. %s: %d\n", __FILE__, __LINE__); return(TRG_FAILURE); @@ -1886,7 +1886,7 @@ static trg_function_status trg_read_frame_set_block // return(TRG_FAILURE); } - file_pos = ftell(trg_data->input_file); + file_pos = ftell(tng_data->input_file); if(frame_set->n_mapping_blocks && frame_set->mappings) { @@ -1903,22 +1903,22 @@ static trg_function_status trg_read_frame_set_block frame_set->n_mapping_blocks = 0; } - if(trg_data->first_trajectory_frame_set_input_file_pos <= 0) + if(tng_data->first_trajectory_frame_set_input_file_pos <= 0) { - trg_data->first_trajectory_frame_set_input_file_pos = file_pos; + tng_data->first_trajectory_frame_set_input_file_pos = file_pos; } /* FIXME: Should check the frame number instead of the file_pos, in case * frame sets are not in order */ - if(trg_data->last_trajectory_frame_set_input_file_pos < file_pos) + if(tng_data->last_trajectory_frame_set_input_file_pos < file_pos) { - trg_data->last_trajectory_frame_set_input_file_pos = file_pos; + tng_data->last_trajectory_frame_set_input_file_pos = file_pos; } memcpy(&frame_set->first_frame, block->block_contents, sizeof(frame_set->first_frame)); - if(trg_data->endianness_64 != TRG_BIG_ENDIAN_64) + if(tng_data->endianness_64 != TRG_BIG_ENDIAN_64) { - if(trg_swap_byte_order_64(trg_data, &frame_set->first_frame) != + if(tng_swap_byte_order_64(tng_data, &frame_set->first_frame) != TRG_SUCCESS) { printf("Cannot swap byte order to get big endian. %s: %d\n", @@ -1929,9 +1929,9 @@ static trg_function_status trg_read_frame_set_block memcpy(&frame_set->n_frames, block->block_contents + offset, sizeof(frame_set->n_frames)); - if(trg_data->endianness_64 != TRG_BIG_ENDIAN_64) + if(tng_data->endianness_64 != TRG_BIG_ENDIAN_64) { - if(trg_swap_byte_order_64(trg_data, &frame_set->n_frames) != + if(tng_swap_byte_order_64(tng_data, &frame_set->n_frames) != TRG_SUCCESS) { printf("Cannot swap byte order to get big endian. %s: %d\n", @@ -1940,7 +1940,7 @@ static trg_function_status trg_read_frame_set_block } offset += sizeof(frame_set->n_frames); - if(trg_data->var_num_atoms_flag) + if(tng_data->var_num_atoms_flag) { prev_n_particles = frame_set->n_particles; frame_set->n_particles = 0; @@ -1949,25 +1949,25 @@ static trg_function_status trg_read_frame_set_block if(!frame_set->molecule_cnt_list) { frame_set->molecule_cnt_list = - (int64_t *) malloc(sizeof(int64_t) * trg_data->n_molecules); + (int64_t *) malloc(sizeof(int64_t) * tng_data->n_molecules); if(!frame_set->molecule_cnt_list) { printf("Cannot allocate memory (%"PRId64" bytes). %s: %d\n", - sizeof(int64_t) * trg_data->n_molecules, + sizeof(int64_t) * tng_data->n_molecules, __FILE__, __LINE__); - trg_destroy_block(block); + tng_destroy_block(block); return(TRG_CRITICAL); } } - for(i = 0; i < trg_data->n_molecules; i++) + for(i = 0; i < tng_data->n_molecules; i++) { memcpy(&frame_set->molecule_cnt_list[i], block->block_contents + offset, sizeof(int64_t)); - if(trg_data->endianness_64 != TRG_BIG_ENDIAN_64) + if(tng_data->endianness_64 != TRG_BIG_ENDIAN_64) { - if(trg_swap_byte_order_64(trg_data, + if(tng_swap_byte_order_64(tng_data, &frame_set->molecule_cnt_list[i]) != TRG_SUCCESS) { @@ -1976,7 +1976,7 @@ static trg_function_status trg_read_frame_set_block } } offset += sizeof(int64_t); - frame_set->n_particles += trg_data->molecules[i].n_atoms * + frame_set->n_particles += tng_data->molecules[i].n_atoms * frame_set->molecule_cnt_list[i]; } if(prev_n_particles && frame_set->n_particles != prev_n_particles) @@ -1988,9 +1988,9 @@ static trg_function_status trg_read_frame_set_block memcpy(&frame_set->next_frame_set_file_pos, block->block_contents + offset, sizeof(frame_set->next_frame_set_file_pos)); - if(trg_data->endianness_64 != TRG_BIG_ENDIAN_64) + if(tng_data->endianness_64 != TRG_BIG_ENDIAN_64) { - if(trg_swap_byte_order_64(trg_data, + if(tng_swap_byte_order_64(tng_data, &frame_set->next_frame_set_file_pos) != TRG_SUCCESS) { @@ -2003,9 +2003,9 @@ static trg_function_status trg_read_frame_set_block memcpy(&frame_set->prev_frame_set_file_pos, block->block_contents + offset, sizeof(frame_set->prev_frame_set_file_pos)); - if(trg_data->endianness_64 != TRG_BIG_ENDIAN_64) + if(tng_data->endianness_64 != TRG_BIG_ENDIAN_64) { - if(trg_swap_byte_order_64(trg_data, + if(tng_swap_byte_order_64(tng_data, &frame_set->prev_frame_set_file_pos) != TRG_SUCCESS) { @@ -2018,9 +2018,9 @@ static trg_function_status trg_read_frame_set_block memcpy(&frame_set->long_stride_next_frame_set_file_pos, block->block_contents + offset, sizeof(frame_set->long_stride_next_frame_set_file_pos)); - if(trg_data->endianness_64 != TRG_BIG_ENDIAN_64) + if(tng_data->endianness_64 != TRG_BIG_ENDIAN_64) { - if(trg_swap_byte_order_64(trg_data, + if(tng_swap_byte_order_64(tng_data, &frame_set-> long_stride_next_frame_set_file_pos) != TRG_SUCCESS) @@ -2034,9 +2034,9 @@ static trg_function_status trg_read_frame_set_block memcpy(&frame_set->long_stride_prev_frame_set_file_pos, block->block_contents + offset, sizeof(frame_set->long_stride_prev_frame_set_file_pos)); - if(trg_data->endianness_64 != TRG_BIG_ENDIAN_64) + if(tng_data->endianness_64 != TRG_BIG_ENDIAN_64) { - if(trg_swap_byte_order_64(trg_data, + if(tng_swap_byte_order_64(tng_data, &frame_set-> long_stride_prev_frame_set_file_pos) != TRG_SUCCESS) @@ -2059,20 +2059,20 @@ static trg_function_status trg_read_frame_set_block return(TRG_SUCCESS); } -static trg_function_status trg_write_frame_set_block - (struct trg_trajectory *trg_data, - struct trg_gen_block *block, +static tng_function_status tng_write_frame_set_block + (struct tng_trajectory *tng_data, + struct tng_gen_block *block, write_mode mode) { char *temp_name; int64_t i; int offset = 0, name_len; - struct trg_trajectory_frame_set *frame_set = - &trg_data->current_trajectory_frame_set; + struct tng_trajectory_frame_set *frame_set = + &tng_data->current_trajectory_frame_set; - if(trg_init_output_file(trg_data, FALSE) != TRG_SUCCESS) + if(tng_init_output_file(tng_data, FALSE) != TRG_SUCCESS) { - trg_destroy_block(block); + tng_destroy_block(block); return(TRG_CRITICAL); } @@ -2080,11 +2080,11 @@ static trg_function_status trg_write_frame_set_block * contents are known beforehand (e.g. due to different file versions) */ if(mode == TRG_COPY_EXISTING) { - if(trg_write_block_header(trg_data, block, mode) != TRG_SUCCESS) + if(tng_write_block_header(tng_data, block, mode) != TRG_SUCCESS) { printf("Cannot write header of file %s. %s: %d\n", - trg_data->output_file_path, __FILE__, __LINE__); - trg_destroy_block(block); + tng_data->output_file_path, __FILE__, __LINE__); + tng_destroy_block(block); return(TRG_CRITICAL); } @@ -2094,11 +2094,11 @@ static trg_function_status trg_write_frame_set_block return(TRG_FAILURE); } if(fwrite(block->block_contents, block->block_contents_size, 1, - trg_data->output_file) != 1) + tng_data->output_file) != 1) { printf("Could not write all block data. %s: %d\n", __FILE__, __LINE__); - trg_destroy_block(block); + tng_destroy_block(block); return(TRG_CRITICAL); } return(TRG_SUCCESS); @@ -2113,7 +2113,7 @@ static trg_function_status trg_write_frame_set_block { printf("Cannot allocate memory (%d bytes). %s: %d\n", name_len+1, __FILE__, __LINE__); - trg_destroy_block(block); + tng_destroy_block(block); return(TRG_CRITICAL); } block->name = temp_name; @@ -2121,9 +2121,9 @@ static trg_function_status trg_write_frame_set_block strcpy(block->name, "TRAJECTORY FRAME SET"); block->block_contents_size = sizeof(int64_t) * 6; - if(trg_data->var_num_atoms_flag) + if(tng_data->var_num_atoms_flag) { - block->block_contents_size += sizeof(int64_t) * trg_data->n_molecules; + block->block_contents_size += sizeof(int64_t) * tng_data->n_molecules; } if(block->block_contents) @@ -2135,15 +2135,15 @@ static trg_function_status trg_write_frame_set_block { printf("Cannot allocate memory (%"PRId64" bytes). %s: %d\n", block->block_contents_size, __FILE__, __LINE__); - trg_destroy_block(block); + tng_destroy_block(block); return(TRG_CRITICAL); } memcpy(block->block_contents, &frame_set->first_frame, sizeof(frame_set->first_frame)); - if(trg_data->endianness_64 != TRG_BIG_ENDIAN_64) + if(tng_data->endianness_64 != TRG_BIG_ENDIAN_64) { - if(trg_swap_byte_order_64(trg_data, (int64_t *) + if(tng_swap_byte_order_64(tng_data, (int64_t *) (block->block_contents)) != TRG_SUCCESS) { @@ -2155,9 +2155,9 @@ static trg_function_status trg_write_frame_set_block memcpy(block->block_contents+offset, &frame_set->n_frames, sizeof(frame_set->n_frames)); - if(trg_data->endianness_64 != TRG_BIG_ENDIAN_64) + if(tng_data->endianness_64 != TRG_BIG_ENDIAN_64) { - if(trg_swap_byte_order_64(trg_data, (int64_t *) + if(tng_swap_byte_order_64(tng_data, (int64_t *) (block->block_contents+offset)) != TRG_SUCCESS) { @@ -2167,16 +2167,16 @@ static trg_function_status trg_write_frame_set_block } offset += sizeof(frame_set->n_frames); - if(trg_data->var_num_atoms_flag) + if(tng_data->var_num_atoms_flag) { - for(i = 0; i < trg_data->n_molecules; i++) + for(i = 0; i < tng_data->n_molecules; i++) { memcpy(block->block_contents+offset, &frame_set->molecule_cnt_list[i], sizeof(int64_t)); - if(trg_data->endianness_64 != TRG_BIG_ENDIAN_64) + if(tng_data->endianness_64 != TRG_BIG_ENDIAN_64) { - if(trg_swap_byte_order_64(trg_data, (int64_t *) + if(tng_swap_byte_order_64(tng_data, (int64_t *) (block->block_contents+offset)) != TRG_SUCCESS) { @@ -2191,9 +2191,9 @@ static trg_function_status trg_write_frame_set_block memcpy(block->block_contents+offset, &frame_set->next_frame_set_file_pos, sizeof(frame_set->next_frame_set_file_pos)); - if(trg_data->endianness_64 != TRG_BIG_ENDIAN_64) + if(tng_data->endianness_64 != TRG_BIG_ENDIAN_64) { - if(trg_swap_byte_order_64(trg_data, (int64_t *) + if(tng_swap_byte_order_64(tng_data, (int64_t *) (block->block_contents+offset)) != TRG_SUCCESS) { @@ -2205,9 +2205,9 @@ static trg_function_status trg_write_frame_set_block memcpy(block->block_contents+offset, &frame_set->prev_frame_set_file_pos, sizeof(frame_set->prev_frame_set_file_pos)); - if(trg_data->endianness_64 != TRG_BIG_ENDIAN_64) + if(tng_data->endianness_64 != TRG_BIG_ENDIAN_64) { - if(trg_swap_byte_order_64(trg_data, (int64_t *) + if(tng_swap_byte_order_64(tng_data, (int64_t *) (block->block_contents+offset)) != TRG_SUCCESS) { @@ -2220,9 +2220,9 @@ static trg_function_status trg_write_frame_set_block memcpy(block->block_contents+offset, &frame_set->long_stride_next_frame_set_file_pos, sizeof(frame_set->long_stride_next_frame_set_file_pos)); - if(trg_data->endianness_64 != TRG_BIG_ENDIAN_64) + if(tng_data->endianness_64 != TRG_BIG_ENDIAN_64) { - if(trg_swap_byte_order_64(trg_data, (int64_t *) + if(tng_swap_byte_order_64(tng_data, (int64_t *) (block->block_contents+offset)) != TRG_SUCCESS) { @@ -2235,9 +2235,9 @@ static trg_function_status trg_write_frame_set_block memcpy(block->block_contents+offset, &frame_set->long_stride_prev_frame_set_file_pos, sizeof(frame_set->long_stride_prev_frame_set_file_pos)); - if(trg_data->endianness_64 != TRG_BIG_ENDIAN_64) + if(tng_data->endianness_64 != TRG_BIG_ENDIAN_64) { - if(trg_swap_byte_order_64(trg_data, (int64_t *) + if(tng_swap_byte_order_64(tng_data, (int64_t *) (block->block_contents+offset)) != TRG_SUCCESS) { @@ -2247,38 +2247,38 @@ static trg_function_status trg_write_frame_set_block } offset += sizeof(frame_set->long_stride_prev_frame_set_file_pos); - if(trg_write_block_header(trg_data, block, mode) != TRG_SUCCESS) + if(tng_write_block_header(tng_data, block, mode) != TRG_SUCCESS) { printf("Cannot write header of file %s. %s: %d\n", - trg_data->output_file_path, __FILE__, __LINE__); - trg_destroy_block(block); + tng_data->output_file_path, __FILE__, __LINE__); + tng_destroy_block(block); return(TRG_CRITICAL); } if(fwrite(block->block_contents, block->block_contents_size, 1, - trg_data->output_file) != 1) + tng_data->output_file) != 1) { printf("Could not write all block data. %s: %d\n", __FILE__, __LINE__); - trg_destroy_block(block); + tng_destroy_block(block); return(TRG_CRITICAL); } return(TRG_SUCCESS); } -static trg_function_status trg_read_trajectory_toc_block - (struct trg_trajectory *trg_data, - struct trg_gen_block *block) +static tng_function_status tng_read_trajectory_toc_block + (struct tng_trajectory *tng_data, + struct tng_gen_block *block) { int64_t i, old_n_blocks; int offset = 0, len; - trg_bool same_hash; - struct trg_frame_set_toc *toc = - &trg_data->current_trajectory_frame_set.contents; + tng_bool same_hash; + struct tng_frame_set_toc *toc = + &tng_data->current_trajectory_frame_set.contents; - if(trg_init_input_file(trg_data, FALSE) != TRG_SUCCESS) + if(tng_init_input_file(tng_data, FALSE) != TRG_SUCCESS) { - trg_destroy_block(block); + tng_destroy_block(block); return(TRG_CRITICAL); } @@ -2292,17 +2292,17 @@ static trg_function_status trg_read_trajectory_toc_block { printf("Cannot allocate memory (%"PRId64" bytes). %s: %d\n", block->block_contents_size, __FILE__, __LINE__); - trg_destroy_block(block); + tng_destroy_block(block); return(TRG_CRITICAL); } /* Read the whole block into block_contents to be able to write it to disk * even if it cannot be interpreted. */ if(fread(block->block_contents, block->block_contents_size, 1, - trg_data->input_file) == 0) + tng_data->input_file) == 0) { printf("Cannot read block. %s: %d\n", __FILE__, __LINE__); - trg_destroy_block(block); + tng_destroy_block(block); return(TRG_CRITICAL); } @@ -2310,7 +2310,7 @@ static trg_function_status trg_read_trajectory_toc_block * size or if the contents can be read. */ - if(trg_verify_hash_match(block, &same_hash) != TRG_SUCCESS) + if(tng_verify_hash_match(block, &same_hash) != TRG_SUCCESS) { printf("Error comparing hashes. %s: %d\n", __FILE__, __LINE__); return(TRG_FAILURE); @@ -2327,9 +2327,9 @@ static trg_function_status trg_read_trajectory_toc_block memcpy(&toc->n_blocks, block->block_contents, sizeof(toc->n_blocks)); - if(trg_data->endianness_64 != TRG_BIG_ENDIAN_64) + if(tng_data->endianness_64 != TRG_BIG_ENDIAN_64) { - if(trg_swap_byte_order_64(trg_data, &toc->n_blocks) != TRG_SUCCESS) + if(tng_swap_byte_order_64(tng_data, &toc->n_blocks) != TRG_SUCCESS) { printf("Cannot swap byte order to get big endian. %s: %d\n", __FILE__, __LINE__); @@ -2355,7 +2355,7 @@ static trg_function_status trg_read_trajectory_toc_block { printf("Cannot allocate memory (%"PRId64" bytes). %s: %d\n", toc->n_blocks * sizeof(int64_t), __FILE__, __LINE__); - trg_destroy_block(block); + tng_destroy_block(block); return(TRG_CRITICAL); } } @@ -2380,20 +2380,20 @@ static trg_function_status trg_read_trajectory_toc_block return(TRG_SUCCESS); } -static trg_function_status trg_write_trajectory_toc_block - (struct trg_trajectory *trg_data, - struct trg_gen_block *block, +static tng_function_status tng_write_trajectory_toc_block + (struct tng_trajectory *tng_data, + struct tng_gen_block *block, write_mode mode) { char *temp_name; int64_t i; int offset = 0, name_len; - struct trg_frame_set_toc *toc = - &trg_data->current_trajectory_frame_set.contents; + struct tng_frame_set_toc *toc = + &tng_data->current_trajectory_frame_set.contents; - if(trg_init_output_file(trg_data, FALSE) != TRG_SUCCESS) + if(tng_init_output_file(tng_data, FALSE) != TRG_SUCCESS) { - trg_destroy_block(block); + tng_destroy_block(block); return(TRG_CRITICAL); } @@ -2401,11 +2401,11 @@ static trg_function_status trg_write_trajectory_toc_block * contents are known beforehand (e.g. due to different file versions) */ if(mode == TRG_COPY_EXISTING) { - if(trg_write_block_header(trg_data, block, mode) != TRG_SUCCESS) + if(tng_write_block_header(tng_data, block, mode) != TRG_SUCCESS) { printf("Cannot write header of file %s. %s: %d\n", - trg_data->output_file_path, __FILE__, __LINE__); - trg_destroy_block(block); + tng_data->output_file_path, __FILE__, __LINE__); + tng_destroy_block(block); return(TRG_CRITICAL); } @@ -2415,11 +2415,11 @@ static trg_function_status trg_write_trajectory_toc_block return(TRG_FAILURE); } if(fwrite(block->block_contents, block->block_contents_size, 1, - trg_data->output_file) != 1) + tng_data->output_file) != 1) { printf("Could not write all block data. %s: %d\n", __FILE__, __LINE__); - trg_destroy_block(block); + tng_destroy_block(block); return(TRG_CRITICAL); } return(TRG_SUCCESS); @@ -2434,7 +2434,7 @@ static trg_function_status trg_write_trajectory_toc_block { printf("Cannot allocate memory (%d bytes). %s: %d\n", name_len+1, __FILE__, __LINE__); - trg_destroy_block(block); + tng_destroy_block(block); return(TRG_CRITICAL); } block->name = temp_name; @@ -2457,14 +2457,14 @@ static trg_function_status trg_write_trajectory_toc_block { printf("Cannot allocate memory (%"PRId64" bytes). %s: %d\n", block->block_contents_size, __FILE__, __LINE__); - trg_destroy_block(block); + tng_destroy_block(block); return(TRG_CRITICAL); } memcpy(block->block_contents, &toc->n_blocks, sizeof(toc->n_blocks)); - if(trg_data->endianness_64 != TRG_BIG_ENDIAN_64) + if(tng_data->endianness_64 != TRG_BIG_ENDIAN_64) { - if(trg_swap_byte_order_64(trg_data, (int64_t *) + if(tng_swap_byte_order_64(tng_data, (int64_t *) (block->block_contents)) != TRG_SUCCESS) { @@ -2482,41 +2482,41 @@ static trg_function_status trg_write_trajectory_toc_block } - if(trg_write_block_header(trg_data, block, mode) != TRG_SUCCESS) + if(tng_write_block_header(tng_data, block, mode) != TRG_SUCCESS) { printf("Cannot write header of file %s. %s: %d\n", - trg_data->output_file_path, __FILE__, __LINE__); - trg_destroy_block(block); + tng_data->output_file_path, __FILE__, __LINE__); + tng_destroy_block(block); return(TRG_CRITICAL); } if(fwrite(block->block_contents, block->block_contents_size, 1, - trg_data->output_file) != 1) + tng_data->output_file) != 1) { printf("Could not write all block data. %s: %d\n", __FILE__, __LINE__); - trg_destroy_block(block); + tng_destroy_block(block); return(TRG_CRITICAL); } return(TRG_SUCCESS); } -static trg_function_status trg_read_trajectory_mapping_block - (struct trg_trajectory *trg_data, - struct trg_gen_block *block) +static tng_function_status tng_read_trajectory_mapping_block + (struct tng_trajectory *tng_data, + struct tng_gen_block *block) { int64_t i, old_n_particles; int offset = 0; - trg_bool same_hash; - struct trg_trajectory_frame_set *frame_set = - &trg_data->current_trajectory_frame_set; + tng_bool same_hash; + struct tng_trajectory_frame_set *frame_set = + &tng_data->current_trajectory_frame_set; - struct trg_particle_mapping *mapping, *mappings; + struct tng_particle_mapping *mapping, *mappings; - if(trg_init_input_file(trg_data, FALSE) != TRG_SUCCESS) + if(tng_init_input_file(tng_data, FALSE) != TRG_SUCCESS) { - trg_destroy_block(block); + tng_destroy_block(block); return(TRG_CRITICAL); } @@ -2530,17 +2530,17 @@ static trg_function_status trg_read_trajectory_mapping_block { printf("Cannot allocate memory (%"PRId64" bytes). %s: %d\n", block->block_contents_size, __FILE__, __LINE__); - trg_destroy_block(block); + tng_destroy_block(block); return(TRG_CRITICAL); } /* Read the whole block into block_contents to be able to write it to disk * even if it cannot be interpreted. */ if(fread(block->block_contents, block->block_contents_size, 1, - trg_data->input_file) == 0) + tng_data->input_file) == 0) { printf("Cannot read block. %s: %d\n", __FILE__, __LINE__); - trg_destroy_block(block); + tng_destroy_block(block); return(TRG_CRITICAL); } @@ -2548,7 +2548,7 @@ static trg_function_status trg_read_trajectory_mapping_block * size or if the contents can be read. */ - if(trg_verify_hash_match(block, &same_hash) != TRG_SUCCESS) + if(tng_verify_hash_match(block, &same_hash) != TRG_SUCCESS) { printf("Error comparing hashes. %s: %d\n", __FILE__, __LINE__); return(TRG_FAILURE); @@ -2563,13 +2563,13 @@ static trg_function_status trg_read_trajectory_mapping_block frame_set->n_mapping_blocks++; mappings = realloc(frame_set->mappings, - sizeof(struct trg_particle_mapping) * + sizeof(struct tng_particle_mapping) * frame_set->n_mapping_blocks); if(!mappings) { printf("Cannot allocate memory (%"PRId64" bytes). %s: %d\n", block->block_contents_size, __FILE__, __LINE__); - trg_destroy_block(block); + tng_destroy_block(block); return(TRG_CRITICAL); } frame_set->mappings = mappings; @@ -2578,9 +2578,9 @@ static trg_function_status trg_read_trajectory_mapping_block memcpy(&mapping->num_first_particle, block->block_contents+offset, sizeof(mapping->num_first_particle)); - if(trg_data->endianness_64 != TRG_BIG_ENDIAN_64) + if(tng_data->endianness_64 != TRG_BIG_ENDIAN_64) { - if(trg_swap_byte_order_64(trg_data, &mapping->num_first_particle) != + if(tng_swap_byte_order_64(tng_data, &mapping->num_first_particle) != TRG_SUCCESS) { printf("Cannot swap byte order to get big endian. %s: %d\n", @@ -2593,9 +2593,9 @@ static trg_function_status trg_read_trajectory_mapping_block memcpy(&mapping->n_particles, block->block_contents+offset, sizeof(mapping->n_particles)); - if(trg_data->endianness_64 != TRG_BIG_ENDIAN_64) + if(tng_data->endianness_64 != TRG_BIG_ENDIAN_64) { - if(trg_swap_byte_order_64(trg_data, &mapping->n_particles) != + if(tng_swap_byte_order_64(tng_data, &mapping->n_particles) != TRG_SUCCESS) { printf("Cannot swap byte order to get big endian. %s: %d\n", @@ -2616,7 +2616,7 @@ static trg_function_status trg_read_trajectory_mapping_block { printf("Cannot allocate memory (%"PRId64" bytes). %s: %d\n", mapping->n_particles * sizeof(int64_t), __FILE__, __LINE__); - trg_destroy_block(block); + tng_destroy_block(block); return(TRG_CRITICAL); } } @@ -2626,9 +2626,9 @@ static trg_function_status trg_read_trajectory_mapping_block memcpy(&mapping->real_particle_numbers[i], block->block_contents + offset, sizeof(int64_t)); - if(trg_data->endianness_64 != TRG_BIG_ENDIAN_64) + if(tng_data->endianness_64 != TRG_BIG_ENDIAN_64) { - if(trg_swap_byte_order_64(trg_data, + if(tng_swap_byte_order_64(tng_data, &mapping->real_particle_numbers[i]) != TRG_SUCCESS) { @@ -2642,29 +2642,29 @@ static trg_function_status trg_read_trajectory_mapping_block return(TRG_SUCCESS); } -static trg_function_status trg_write_trajectory_mapping_block - (struct trg_trajectory *trg_data, - struct trg_gen_block *block, +static tng_function_status tng_write_trajectory_mapping_block + (struct tng_trajectory *tng_data, + struct tng_gen_block *block, int mapping_block_nr, write_mode mode) { char *temp_name; int i, offset = 0, name_len; - struct trg_particle_mapping *mapping = - &trg_data->current_trajectory_frame_set.mappings[mapping_block_nr]; + struct tng_particle_mapping *mapping = + &tng_data->current_trajectory_frame_set.mappings[mapping_block_nr]; if(mapping_block_nr >= - trg_data->current_trajectory_frame_set.n_mapping_blocks) + tng_data->current_trajectory_frame_set.n_mapping_blocks) { printf("Mapping block index out of bounds. %s: %d\n", __FILE__, __LINE__); - trg_destroy_block(block); + tng_destroy_block(block); return(TRG_CRITICAL); } - if(trg_init_output_file(trg_data, FALSE) != TRG_SUCCESS) + if(tng_init_output_file(tng_data, FALSE) != TRG_SUCCESS) { - trg_destroy_block(block); + tng_destroy_block(block); return(TRG_CRITICAL); } @@ -2672,11 +2672,11 @@ static trg_function_status trg_write_trajectory_mapping_block * contents are known beforehand (e.g. due to different file versions) */ if(mode == TRG_COPY_EXISTING) { - if(trg_write_block_header(trg_data, block, mode) != TRG_SUCCESS) + if(tng_write_block_header(tng_data, block, mode) != TRG_SUCCESS) { printf("Cannot write header of file %s. %s: %d\n", - trg_data->output_file_path, __FILE__, __LINE__); - trg_destroy_block(block); + tng_data->output_file_path, __FILE__, __LINE__); + tng_destroy_block(block); return(TRG_CRITICAL); } @@ -2686,11 +2686,11 @@ static trg_function_status trg_write_trajectory_mapping_block return(TRG_FAILURE); } if(fwrite(block->block_contents, block->block_contents_size, 1, - trg_data->output_file) != 1) + tng_data->output_file) != 1) { printf("Could not write all block data. %s: %d\n", __FILE__, __LINE__); - trg_destroy_block(block); + tng_destroy_block(block); return(TRG_CRITICAL); } return(TRG_SUCCESS); @@ -2705,7 +2705,7 @@ static trg_function_status trg_write_trajectory_mapping_block { printf("Cannot allocate memory (%d bytes). %s: %d\n", name_len+1, __FILE__, __LINE__); - trg_destroy_block(block); + tng_destroy_block(block); return(TRG_CRITICAL); } block->name = temp_name; @@ -2723,15 +2723,15 @@ static trg_function_status trg_write_trajectory_mapping_block { printf("Cannot allocate memory (%"PRId64" bytes). %s: %d\n", block->block_contents_size, __FILE__, __LINE__); - trg_destroy_block(block); + tng_destroy_block(block); return(TRG_CRITICAL); } memcpy(block->block_contents, &mapping->num_first_particle, sizeof(mapping->num_first_particle)); - if(trg_data->endianness_64 != TRG_BIG_ENDIAN_64) + if(tng_data->endianness_64 != TRG_BIG_ENDIAN_64) { - if(trg_swap_byte_order_64(trg_data, (int64_t *) + if(tng_swap_byte_order_64(tng_data, (int64_t *) (block->block_contents)) != TRG_SUCCESS) { @@ -2743,9 +2743,9 @@ static trg_function_status trg_write_trajectory_mapping_block memcpy(block->block_contents+offset, &mapping->n_particles, sizeof(mapping->n_particles)); - if(trg_data->endianness_64 != TRG_BIG_ENDIAN_64) + if(tng_data->endianness_64 != TRG_BIG_ENDIAN_64) { - if(trg_swap_byte_order_64(trg_data, (int64_t *) + if(tng_swap_byte_order_64(tng_data, (int64_t *) (block->block_contents+offset)) != TRG_SUCCESS) { @@ -2759,9 +2759,9 @@ static trg_function_status trg_write_trajectory_mapping_block { memcpy(block->block_contents+offset, &mapping->real_particle_numbers[i], sizeof(int64_t)); - if(trg_data->endianness_64 != TRG_BIG_ENDIAN_64) + if(tng_data->endianness_64 != TRG_BIG_ENDIAN_64) { - if(trg_swap_byte_order_64(trg_data, (int64_t *) + if(tng_swap_byte_order_64(tng_data, (int64_t *) (block->block_contents+offset)) != TRG_SUCCESS) { @@ -2773,44 +2773,44 @@ static trg_function_status trg_write_trajectory_mapping_block } - if(trg_write_block_header(trg_data, block, mode) != TRG_SUCCESS) + if(tng_write_block_header(tng_data, block, mode) != TRG_SUCCESS) { printf("Cannot write header of file %s. %s: %d\n", - trg_data->output_file_path, __FILE__, __LINE__); - trg_destroy_block(block); + tng_data->output_file_path, __FILE__, __LINE__); + tng_destroy_block(block); return(TRG_CRITICAL); } if(fwrite(block->block_contents, block->block_contents_size, 1, - trg_data->output_file) != 1) + tng_data->output_file) != 1) { printf("Could not write all block data. %s: %d\n", __FILE__, __LINE__); - trg_destroy_block(block); + tng_destroy_block(block); return(TRG_CRITICAL); } return(TRG_SUCCESS); } -static trg_function_status trg_create_particle_data_block - (struct trg_trajectory *trg_data, - const trg_block_type block_type_flag) +static tng_function_status tng_create_particle_data_block + (struct tng_trajectory *tng_data, + const tng_block_type block_type_flag) { - struct trg_trajectory_frame_set *frame_set = - &trg_data->current_trajectory_frame_set; + struct tng_trajectory_frame_set *frame_set = + &tng_data->current_trajectory_frame_set; - struct trg_particle_data *data; + struct tng_particle_data *data; if(block_type_flag == TRG_TRAJECTORY_BLOCK) { frame_set->n_particle_data_blocks++; data = realloc(frame_set->tr_particle_data, - sizeof(struct trg_particle_data) * + sizeof(struct tng_particle_data) * frame_set->n_particle_data_blocks); if(!data) { printf("Cannot allocate memory (%lu bytes). %s: %d\n", - sizeof(struct trg_particle_data) * + sizeof(struct tng_particle_data) * frame_set->n_particle_data_blocks, __FILE__, __LINE__); return(TRG_CRITICAL); @@ -2821,29 +2821,29 @@ static trg_function_status trg_create_particle_data_block } else { - trg_data->n_particle_data_blocks++; - data = realloc(trg_data->non_tr_particle_data, - sizeof(struct trg_particle_data) * - trg_data->n_particle_data_blocks); + tng_data->n_particle_data_blocks++; + data = realloc(tng_data->non_tr_particle_data, + sizeof(struct tng_particle_data) * + tng_data->n_particle_data_blocks); if(!data) { printf("Cannot allocate memory (%lu bytes). %s: %d\n", - sizeof(struct trg_particle_data) * - trg_data->n_particle_data_blocks, + sizeof(struct tng_particle_data) * + tng_data->n_particle_data_blocks, __FILE__, __LINE__); return(TRG_CRITICAL); } - trg_data->non_tr_particle_data = data; - data = &trg_data->non_tr_particle_data[trg_data-> + tng_data->non_tr_particle_data = data; + data = &tng_data->non_tr_particle_data[tng_data-> n_particle_data_blocks - 1]; } return(TRG_SUCCESS); } -trg_function_status trg_allocate_particle_data_mem - (struct trg_trajectory *trg_data, - struct trg_particle_data *data, +tng_function_status tng_allocate_particle_data_mem + (struct tng_trajectory *tng_data, + struct tng_particle_data *data, int64_t n_frames, const int64_t n_particles, const int64_t n_values_per_frame) @@ -2910,9 +2910,9 @@ trg_function_status trg_allocate_particle_data_mem return(TRG_SUCCESS); } -static trg_function_status trg_read_particle_data - (struct trg_trajectory *trg_data, - struct trg_gen_block *block, +static tng_function_status tng_read_particle_data + (struct tng_trajectory *tng_data, + struct tng_gen_block *block, int *offset, const char datatype, const int64_t first_particle_number, @@ -2926,10 +2926,10 @@ static trg_function_status trg_read_particle_data { int64_t block_index, i, j, k, tot_n_particles; int size, len; - struct trg_particle_data *data; - struct trg_trajectory_frame_set *frame_set = - &trg_data->current_trajectory_frame_set; - trg_block_type block_type_flag; + struct tng_particle_data *data; + struct tng_trajectory_frame_set *frame_set = + &tng_data->current_trajectory_frame_set; + tng_block_type block_type_flag; switch(datatype) { @@ -2947,7 +2947,7 @@ static trg_function_status trg_read_particle_data size = sizeof(double); } - if(trg_data->current_trajectory_frame_set_input_file_pos > 0) + if(tng_data->current_trajectory_frame_set_input_file_pos > 0) { block_type_flag = TRG_TRAJECTORY_BLOCK; } @@ -2972,9 +2972,9 @@ static trg_function_status trg_read_particle_data } else { - for(i = trg_data->n_particle_data_blocks; i-- ;) + for(i = tng_data->n_particle_data_blocks; i-- ;) { - data = &trg_data->non_tr_particle_data[i]; + data = &tng_data->non_tr_particle_data[i]; if(data->block_id == block->id) { block_index = i; @@ -2986,7 +2986,7 @@ static trg_function_status trg_read_particle_data /* Otherwise create a data block */ if(block_index == -1) { - if(trg_create_particle_data_block(trg_data, block_type_flag) != + if(tng_create_particle_data_block(tng_data, block_type_flag) != TRG_SUCCESS) { printf("Cannot create particle data block. %s: %d\n", @@ -3000,7 +3000,7 @@ static trg_function_status trg_read_particle_data } else { - data = &trg_data->non_tr_particle_data[trg_data-> + data = &tng_data->non_tr_particle_data[tng_data-> n_particle_data_blocks - 1]; } data->block_id = block->id; @@ -3010,7 +3010,7 @@ static trg_function_status trg_read_particle_data { printf("Cannot allocate memory (%d bytes). %s: %d\n", (int)strlen(block->name)+1, __FILE__, __LINE__); - trg_destroy_block(block); + tng_destroy_block(block); return(TRG_CRITICAL); } strcpy(data->block_name, block->name); @@ -3024,20 +3024,20 @@ static trg_function_status trg_read_particle_data } if(block_type_flag == TRG_TRAJECTORY_BLOCK && - trg_data->var_num_atoms_flag) + tng_data->var_num_atoms_flag) { tot_n_particles = frame_set->n_particles; } else { - tot_n_particles = trg_data->n_particles; + tot_n_particles = tng_data->n_particles; } /* Allocate memory */ if(!data->values || data->n_frames != n_frames || data->n_values_per_frame != n_values) { - if(trg_allocate_particle_data_mem(trg_data, data, n_frames, + if(tng_allocate_particle_data_mem(tng_data, data, n_frames, tot_n_particles, n_values) != TRG_SUCCESS) { @@ -3064,9 +3064,9 @@ static trg_function_status trg_read_particle_data memcpy(&data->values[i][j][k].f, block->block_contents+*offset, size); - if(trg_data->endianness_32 != TRG_BIG_ENDIAN_32) + if(tng_data->endianness_32 != TRG_BIG_ENDIAN_32) { - if(trg_swap_byte_order_32(trg_data, + if(tng_swap_byte_order_32(tng_data, (int32_t *) &data->values[i][j][k]) != TRG_SUCCESS) { printf("Cannot swap byte order to get big endian. " @@ -3080,9 +3080,9 @@ static trg_function_status trg_read_particle_data memcpy(&data->values[i][j][k].i, block->block_contents+*offset, size); - if(trg_data->endianness_64 != TRG_BIG_ENDIAN_64) + if(tng_data->endianness_64 != TRG_BIG_ENDIAN_64) { - if(trg_swap_byte_order_64(trg_data, + if(tng_swap_byte_order_64(tng_data, (int64_t *) &data->values[i][j][k].i) != TRG_SUCCESS) { printf("Cannot swap byte order to get big endian. " @@ -3115,9 +3115,9 @@ static trg_function_status trg_read_particle_data memcpy(&data->values[i][j][k].d, block->block_contents+*offset, size); - if(trg_data->endianness_64 != TRG_BIG_ENDIAN_64) + if(tng_data->endianness_64 != TRG_BIG_ENDIAN_64) { - if(trg_swap_byte_order_64(trg_data, + if(tng_swap_byte_order_64(tng_data, (int64_t *) &data->values[i][j][k].d) != TRG_SUCCESS) { printf("Cannot swap byte order to get big endian. " @@ -3134,34 +3134,34 @@ static trg_function_status trg_read_particle_data } -static trg_function_status trg_write_particle_data_block - (struct trg_trajectory *trg_data, - struct trg_gen_block *block, +static tng_function_status tng_write_particle_data_block + (struct tng_trajectory *tng_data, + struct tng_gen_block *block, const int block_index, - const struct trg_particle_mapping *mapping, + const struct tng_particle_mapping *mapping, const write_mode mode) { int64_t n_particles, num_first_particle, n_frames; int i, j, k, offset = 0, size, len; char temp, *temp_name; - struct trg_trajectory_frame_set *frame_set = - &trg_data->current_trajectory_frame_set; + struct tng_trajectory_frame_set *frame_set = + &tng_data->current_trajectory_frame_set; - struct trg_particle_data *data; + struct tng_particle_data *data; - if(trg_init_output_file(trg_data, FALSE) != TRG_SUCCESS) + if(tng_init_output_file(tng_data, FALSE) != TRG_SUCCESS) { - trg_destroy_block(block); + tng_destroy_block(block); return(TRG_CRITICAL); } - if(trg_data->current_trajectory_frame_set_output_file_pos > 0) + if(tng_data->current_trajectory_frame_set_output_file_pos > 0) { data = &frame_set->tr_particle_data[block_index]; } else { - data = &trg_data->non_tr_particle_data[block_index]; + data = &tng_data->non_tr_particle_data[block_index]; } switch(data->datatype) @@ -3186,11 +3186,11 @@ static trg_function_status trg_write_particle_data_block * contents are known beforehand (e.g. due to different file versions) */ if(mode == TRG_COPY_EXISTING) { - if(trg_write_block_header(trg_data, block, mode) != TRG_SUCCESS) + if(tng_write_block_header(tng_data, block, mode) != TRG_SUCCESS) { printf("Cannot write header of file %s. %s: %d\n", - trg_data->output_file_path, __FILE__, __LINE__); - trg_destroy_block(block); + tng_data->output_file_path, __FILE__, __LINE__); + tng_destroy_block(block); return(TRG_CRITICAL); } @@ -3200,11 +3200,11 @@ static trg_function_status trg_write_particle_data_block return(TRG_FAILURE); } if(fwrite(block->block_contents, block->block_contents_size, 1, - trg_data->output_file) != 1) + tng_data->output_file) != 1) { printf("Could not write all block data. %s: %d\n", __FILE__, __LINE__); - trg_destroy_block(block); + tng_destroy_block(block); return(TRG_CRITICAL); } return(TRG_SUCCESS); @@ -3217,7 +3217,7 @@ static trg_function_status trg_write_particle_data_block { printf("Cannot allocate memory (%d bytes). %s: %d\n", len, __FILE__, __LINE__); - trg_destroy_block(block); + tng_destroy_block(block); return(TRG_CRITICAL); } block->name = temp_name; @@ -3238,13 +3238,13 @@ static trg_function_status trg_write_particle_data_block else { num_first_particle = 0; - if(trg_data->var_num_atoms_flag) + if(tng_data->var_num_atoms_flag) { n_particles = frame_set->n_particles; } else { - n_particles = trg_data->n_particles; + n_particles = tng_data->n_particles; } } @@ -3288,7 +3288,7 @@ static trg_function_status trg_write_particle_data_block { printf("Cannot allocate memory (%"PRId64" bytes). %s: %d\n", block->block_contents_size, __FILE__, __LINE__); - trg_destroy_block(block); + tng_destroy_block(block); return(TRG_CRITICAL); } @@ -3320,9 +3320,9 @@ static trg_function_status trg_write_particle_data_block memcpy(block->block_contents+offset, &data->n_values_per_frame, sizeof(data->n_values_per_frame)); - if(trg_data->endianness_64 != TRG_BIG_ENDIAN_64) + if(tng_data->endianness_64 != TRG_BIG_ENDIAN_64) { - if(trg_swap_byte_order_64(trg_data, (int64_t *) + if(tng_swap_byte_order_64(tng_data, (int64_t *) (block->block_contents + offset)) != TRG_SUCCESS) { @@ -3334,9 +3334,9 @@ static trg_function_status trg_write_particle_data_block memcpy(block->block_contents+offset, &data->codec_id, sizeof(data->codec_id)); - if(trg_data->endianness_64 != TRG_BIG_ENDIAN_64) + if(tng_data->endianness_64 != TRG_BIG_ENDIAN_64) { - if(trg_swap_byte_order_64(trg_data, (int64_t *) + if(tng_swap_byte_order_64(tng_data, (int64_t *) (block->block_contents + offset)) != TRG_SUCCESS) { @@ -3350,9 +3350,9 @@ static trg_function_status trg_write_particle_data_block { memcpy(block->block_contents+offset, &data->compression_multiplier, sizeof(data->compression_multiplier)); - if(trg_data->endianness_64 != TRG_BIG_ENDIAN_64) + if(tng_data->endianness_64 != TRG_BIG_ENDIAN_64) { - if(trg_swap_byte_order_64(trg_data, (int64_t *) + if(tng_swap_byte_order_64(tng_data, (int64_t *) (block->block_contents + offset)) != TRG_SUCCESS) { @@ -3367,9 +3367,9 @@ static trg_function_status trg_write_particle_data_block { memcpy(block->block_contents+offset, &data->first_frame_with_data, sizeof(data->first_frame_with_data)); - if(trg_data->endianness_64 != TRG_BIG_ENDIAN_64) + if(tng_data->endianness_64 != TRG_BIG_ENDIAN_64) { - if(trg_swap_byte_order_64(trg_data, (int64_t *) + if(tng_swap_byte_order_64(tng_data, (int64_t *) (block->block_contents + offset)) != TRG_SUCCESS) { @@ -3381,9 +3381,9 @@ static trg_function_status trg_write_particle_data_block memcpy(block->block_contents+offset, &data->stride_length, sizeof(data->stride_length)); - if(trg_data->endianness_64 != TRG_BIG_ENDIAN_64) + if(tng_data->endianness_64 != TRG_BIG_ENDIAN_64) { - if(trg_swap_byte_order_64(trg_data, (int64_t *) + if(tng_swap_byte_order_64(tng_data, (int64_t *) (block->block_contents + offset)) != TRG_SUCCESS) { @@ -3397,9 +3397,9 @@ static trg_function_status trg_write_particle_data_block memcpy(block->block_contents+offset, &num_first_particle, sizeof(num_first_particle)); - if(trg_data->endianness_64 != TRG_BIG_ENDIAN_64) + if(tng_data->endianness_64 != TRG_BIG_ENDIAN_64) { - if(trg_swap_byte_order_64(trg_data, (int64_t *) + if(tng_swap_byte_order_64(tng_data, (int64_t *) (block->block_contents+offset)) != TRG_SUCCESS) { @@ -3410,9 +3410,9 @@ static trg_function_status trg_write_particle_data_block offset += sizeof(num_first_particle); memcpy(block->block_contents+offset, &n_particles, sizeof(n_particles)); - if(trg_data->endianness_64 != TRG_BIG_ENDIAN_64) + if(tng_data->endianness_64 != TRG_BIG_ENDIAN_64) { - if(trg_swap_byte_order_64(trg_data, (int64_t *) + if(tng_swap_byte_order_64(tng_data, (int64_t *) (block->block_contents+offset)) != TRG_SUCCESS) { @@ -3455,9 +3455,9 @@ static trg_function_status trg_write_particle_data_block } if(data->datatype == TRG_FLOAT_DATA) { - if(trg_data->endianness_32 != TRG_BIG_ENDIAN_32) + if(tng_data->endianness_32 != TRG_BIG_ENDIAN_32) { - if(trg_swap_byte_order_32(trg_data, + if(tng_swap_byte_order_32(tng_data, (int32_t *)(block->block_contents+offset)) != TRG_SUCCESS) { @@ -3471,9 +3471,9 @@ static trg_function_status trg_write_particle_data_block else if(data->datatype == TRG_INT_DATA || data->datatype == TRG_DOUBLE_DATA) { - if(trg_data->endianness_64 != TRG_BIG_ENDIAN_64) + if(tng_data->endianness_64 != TRG_BIG_ENDIAN_64) { - if(trg_swap_byte_order_64(trg_data, + if(tng_swap_byte_order_64(tng_data, (int64_t *)(block->block_contents+offset)) != TRG_SUCCESS) { @@ -3490,19 +3490,19 @@ static trg_function_status trg_write_particle_data_block - if(trg_write_block_header(trg_data, block, mode) != TRG_SUCCESS) + if(tng_write_block_header(tng_data, block, mode) != TRG_SUCCESS) { printf("Cannot write header of file %s. %s: %d\n", - trg_data->output_file_path, __FILE__, __LINE__); - trg_destroy_block(block); + tng_data->output_file_path, __FILE__, __LINE__); + tng_destroy_block(block); return(TRG_CRITICAL); } if(fwrite(block->block_contents, block->block_contents_size, 1, - trg_data->output_file) != 1) + tng_data->output_file) != 1) { printf("Could not write all block data. %s: %d\n", __FILE__, __LINE__); - trg_destroy_block(block); + tng_destroy_block(block); return(TRG_CRITICAL); } @@ -3510,24 +3510,24 @@ static trg_function_status trg_write_particle_data_block } /* UNTESTED */ -static trg_function_status trg_create_data_block - (struct trg_trajectory *trg_data, - const trg_block_type block_type_flag) +static tng_function_status tng_create_data_block + (struct tng_trajectory *tng_data, + const tng_block_type block_type_flag) { - struct trg_trajectory_frame_set *frame_set = - &trg_data->current_trajectory_frame_set; + struct tng_trajectory_frame_set *frame_set = + &tng_data->current_trajectory_frame_set; - struct trg_data *data; + struct tng_data *data; if(block_type_flag == TRG_TRAJECTORY_BLOCK) { frame_set->n_data_blocks++; - data = realloc(frame_set->tr_data, sizeof(struct trg_data) * + data = realloc(frame_set->tr_data, sizeof(struct tng_data) * frame_set->n_data_blocks); if(!data) { printf("Cannot allocate memory (%lu bytes). %s: %d\n", - sizeof(struct trg_data) * frame_set->n_data_blocks, + sizeof(struct tng_data) * frame_set->n_data_blocks, __FILE__, __LINE__); return(TRG_CRITICAL); } @@ -3536,27 +3536,27 @@ static trg_function_status trg_create_data_block } else { - trg_data->n_data_blocks++; - data = realloc(trg_data->non_tr_data, sizeof(struct trg_data) * - trg_data->n_data_blocks); + tng_data->n_data_blocks++; + data = realloc(tng_data->non_tr_data, sizeof(struct tng_data) * + tng_data->n_data_blocks); if(!data) { printf("Cannot allocate memory (%lu bytes). %s: %d\n", - sizeof(struct trg_data) * trg_data->n_data_blocks, + sizeof(struct tng_data) * tng_data->n_data_blocks, __FILE__, __LINE__); return(TRG_CRITICAL); } - trg_data->non_tr_data = data; - data = &trg_data->non_tr_data[trg_data->n_data_blocks - 1]; + tng_data->non_tr_data = data; + data = &tng_data->non_tr_data[tng_data->n_data_blocks - 1]; } return(TRG_SUCCESS); } /* UNTESTED */ -trg_function_status trg_allocate_data_mem - (struct trg_trajectory *trg_data, - struct trg_data *data, +tng_function_status tng_allocate_data_mem + (struct tng_trajectory *tng_data, + struct tng_data *data, int64_t n_frames, const int64_t n_values_per_frame) { @@ -3616,8 +3616,8 @@ trg_function_status trg_allocate_data_mem return(TRG_SUCCESS); } -static trg_function_status trg_read_data(struct trg_trajectory *trg_data, - struct trg_gen_block *block, +static tng_function_status tng_read_data(struct tng_trajectory *tng_data, + struct tng_gen_block *block, int *offset, const char datatype, const int64_t first_frame_with_data, @@ -3629,14 +3629,14 @@ static trg_function_status trg_read_data(struct trg_trajectory *trg_data, { int64_t block_index, i, j; int size, len; - struct trg_data *data; - struct trg_trajectory_frame_set *frame_set = - &trg_data->current_trajectory_frame_set; - trg_block_type block_type_flag; + struct tng_data *data; + struct tng_trajectory_frame_set *frame_set = + &tng_data->current_trajectory_frame_set; + tng_block_type block_type_flag; // printf("%s\n", block->name); - if(trg_data->current_trajectory_frame_set_input_file_pos > 0) + if(tng_data->current_trajectory_frame_set_input_file_pos > 0) { block_type_flag = TRG_TRAJECTORY_BLOCK; } @@ -3677,9 +3677,9 @@ static trg_function_status trg_read_data(struct trg_trajectory *trg_data, } else { - for(i = trg_data->n_data_blocks; i-- ;) + for(i = tng_data->n_data_blocks; i-- ;) { - data = &trg_data->non_tr_data[i]; + data = &tng_data->non_tr_data[i]; if(data->block_id == block->id) { block_index = i; @@ -3691,7 +3691,7 @@ static trg_function_status trg_read_data(struct trg_trajectory *trg_data, /* Otherwise create a data block */ if(block_index == -1) { - if(trg_create_data_block(trg_data, block_type_flag) != + if(tng_create_data_block(tng_data, block_type_flag) != TRG_SUCCESS) { printf("Cannot create particle data block. %s: %d\n", @@ -3704,7 +3704,7 @@ static trg_function_status trg_read_data(struct trg_trajectory *trg_data, } else { - data = &trg_data->non_tr_data[trg_data->n_data_blocks - 1]; + data = &tng_data->non_tr_data[tng_data->n_data_blocks - 1]; } data->block_id = block->id; @@ -3713,7 +3713,7 @@ static trg_function_status trg_read_data(struct trg_trajectory *trg_data, { printf("Cannot allocate memory (%d bytes). %s: %d\n", (int)strlen(block->name)+1, __FILE__, __LINE__); - trg_destroy_block(block); + tng_destroy_block(block); return(TRG_CRITICAL); } strcpy(data->block_name, block->name); @@ -3730,7 +3730,7 @@ static trg_function_status trg_read_data(struct trg_trajectory *trg_data, if(!data->values || data->n_frames != n_frames || data->n_values_per_frame != n_values) { - if(trg_allocate_data_mem(trg_data, data, n_frames, n_values) != + if(tng_allocate_data_mem(tng_data, data, n_frames, n_values) != TRG_SUCCESS) { printf("Cannot allocate memory for data. %s: %d\n", @@ -3771,9 +3771,9 @@ static trg_function_status trg_read_data(struct trg_trajectory *trg_data, case TRG_INT_DATA: memcpy(&data->values[i][j].i, block->block_contents+*offset, size); - if(trg_data->endianness_64 != TRG_BIG_ENDIAN_64) + if(tng_data->endianness_64 != TRG_BIG_ENDIAN_64) { - if(trg_swap_byte_order_64(trg_data, + if(tng_swap_byte_order_64(tng_data, (int64_t *) &data->values[i][j].i) != TRG_SUCCESS) { printf("Cannot swap byte order to get big endian. " @@ -3786,9 +3786,9 @@ static trg_function_status trg_read_data(struct trg_trajectory *trg_data, case TRG_FLOAT_DATA: memcpy(&data->values[i][j].f, block->block_contents+*offset, size); - if(trg_data->endianness_32 != TRG_BIG_ENDIAN_32) + if(tng_data->endianness_32 != TRG_BIG_ENDIAN_32) { - if(trg_swap_byte_order_32(trg_data, + if(tng_swap_byte_order_32(tng_data, (int32_t *) &data->values[i][j]) != TRG_SUCCESS) { printf("Cannot swap byte order to get big endian. " @@ -3802,9 +3802,9 @@ static trg_function_status trg_read_data(struct trg_trajectory *trg_data, default: memcpy(&data->values[i][j].d, block->block_contents+*offset, size); - if(trg_data->endianness_64 != TRG_BIG_ENDIAN_64) + if(tng_data->endianness_64 != TRG_BIG_ENDIAN_64) { - if(trg_swap_byte_order_64(trg_data, + if(tng_swap_byte_order_64(tng_data, (int64_t *) &data->values[i][j].d) != TRG_SUCCESS) { printf("Cannot swap byte order to get big endian. " @@ -3819,21 +3819,21 @@ static trg_function_status trg_read_data(struct trg_trajectory *trg_data, return(TRG_SUCCESS); } -static trg_function_status trg_write_data_block(struct trg_trajectory *trg_data, - struct trg_gen_block *block, +static tng_function_status tng_write_data_block(struct tng_trajectory *tng_data, + struct tng_gen_block *block, const int block_index, const write_mode mode) { int64_t n_frames; int i, j, offset = 0, size, len; char temp, *temp_name; - struct trg_trajectory_frame_set *frame_set = - &trg_data->current_trajectory_frame_set; + struct tng_trajectory_frame_set *frame_set = + &tng_data->current_trajectory_frame_set; - struct trg_data *data; - trg_block_type block_type_flag; + struct tng_data *data; + tng_block_type block_type_flag; - if(trg_data->current_trajectory_frame_set_output_file_pos > 0) + if(tng_data->current_trajectory_frame_set_output_file_pos > 0) { block_type_flag = TRG_TRAJECTORY_BLOCK; } @@ -3842,9 +3842,9 @@ static trg_function_status trg_write_data_block(struct trg_trajectory *trg_data, block_type_flag = TRG_NON_TRAJECTORY_BLOCK; } - if(trg_init_output_file(trg_data, FALSE) != TRG_SUCCESS) + if(tng_init_output_file(tng_data, FALSE) != TRG_SUCCESS) { - trg_destroy_block(block); + tng_destroy_block(block); return(TRG_CRITICAL); } @@ -3854,7 +3854,7 @@ static trg_function_status trg_write_data_block(struct trg_trajectory *trg_data, } else { - data = &trg_data->non_tr_data[block_index]; + data = &tng_data->non_tr_data[block_index]; } switch(data->datatype) @@ -3877,11 +3877,11 @@ static trg_function_status trg_write_data_block(struct trg_trajectory *trg_data, * contents are known beforehand (e.g. due to different file versions) */ if(mode == TRG_COPY_EXISTING) { - if(trg_write_block_header(trg_data, block, mode) != TRG_SUCCESS) + if(tng_write_block_header(tng_data, block, mode) != TRG_SUCCESS) { printf("Cannot write header of file %s. %s: %d\n", - trg_data->output_file_path, __FILE__, __LINE__); - trg_destroy_block(block); + tng_data->output_file_path, __FILE__, __LINE__); + tng_destroy_block(block); return(TRG_CRITICAL); } @@ -3891,11 +3891,11 @@ static trg_function_status trg_write_data_block(struct trg_trajectory *trg_data, return(TRG_FAILURE); } if(fwrite(block->block_contents, block->block_contents_size, 1, - trg_data->output_file) != 1) + tng_data->output_file) != 1) { printf("Could not write all block data. %s: %d\n", __FILE__, __LINE__); - trg_destroy_block(block); + tng_destroy_block(block); return(TRG_CRITICAL); } return(TRG_SUCCESS); @@ -3910,7 +3910,7 @@ static trg_function_status trg_write_data_block(struct trg_trajectory *trg_data, { printf("Cannot allocate memory (%d bytes). %s: %d\n", len+1, __FILE__, __LINE__); - trg_destroy_block(block); + tng_destroy_block(block); return(TRG_CRITICAL); } block->name = temp_name; @@ -3962,7 +3962,7 @@ static trg_function_status trg_write_data_block(struct trg_trajectory *trg_data, { printf("Cannot allocate memory (%"PRId64" bytes). %s: %d\n", block->block_contents_size, __FILE__, __LINE__); - trg_destroy_block(block); + tng_destroy_block(block); return(TRG_CRITICAL); } @@ -3997,9 +3997,9 @@ static trg_function_status trg_write_data_block(struct trg_trajectory *trg_data, memcpy(block->block_contents+offset, &data->n_values_per_frame, sizeof(data->n_values_per_frame)); - if(trg_data->endianness_64 != TRG_BIG_ENDIAN_64) + if(tng_data->endianness_64 != TRG_BIG_ENDIAN_64) { - if(trg_swap_byte_order_64(trg_data, (int64_t *) + if(tng_swap_byte_order_64(tng_data, (int64_t *) (block->block_contents + offset)) != TRG_SUCCESS) { @@ -4012,9 +4012,9 @@ static trg_function_status trg_write_data_block(struct trg_trajectory *trg_data, memcpy(block->block_contents+offset, &data->codec_id, sizeof(data->codec_id)); - if(trg_data->endianness_64 != TRG_BIG_ENDIAN_64) + if(tng_data->endianness_64 != TRG_BIG_ENDIAN_64) { - if(trg_swap_byte_order_64(trg_data, (int64_t *) + if(tng_swap_byte_order_64(tng_data, (int64_t *) (block->block_contents + offset)) != TRG_SUCCESS) { @@ -4029,9 +4029,9 @@ static trg_function_status trg_write_data_block(struct trg_trajectory *trg_data, { memcpy(block->block_contents+offset, &data->compression_multiplier, sizeof(data->compression_multiplier)); - if(trg_data->endianness_64 != TRG_BIG_ENDIAN_64) + if(tng_data->endianness_64 != TRG_BIG_ENDIAN_64) { - if(trg_swap_byte_order_64(trg_data, (int64_t *) + if(tng_swap_byte_order_64(tng_data, (int64_t *) (block->block_contents + offset)) != TRG_SUCCESS) { @@ -4047,9 +4047,9 @@ static trg_function_status trg_write_data_block(struct trg_trajectory *trg_data, { memcpy(block->block_contents+offset, &data->first_frame_with_data, sizeof(data->first_frame_with_data)); - if(trg_data->endianness_64 != TRG_BIG_ENDIAN_64) + if(tng_data->endianness_64 != TRG_BIG_ENDIAN_64) { - if(trg_swap_byte_order_64(trg_data, (int64_t *) + if(tng_swap_byte_order_64(tng_data, (int64_t *) (block->block_contents + offset)) != TRG_SUCCESS) { @@ -4062,9 +4062,9 @@ static trg_function_status trg_write_data_block(struct trg_trajectory *trg_data, memcpy(block->block_contents+offset, &data->stride_length, sizeof(data->stride_length)); - if(trg_data->endianness_64 != TRG_BIG_ENDIAN_64) + if(tng_data->endianness_64 != TRG_BIG_ENDIAN_64) { - if(trg_swap_byte_order_64(trg_data, (int64_t *) + if(tng_swap_byte_order_64(tng_data, (int64_t *) (block->block_contents + offset)) != TRG_SUCCESS) { @@ -4103,9 +4103,9 @@ static trg_function_status trg_write_data_block(struct trg_trajectory *trg_data, } if(data->datatype != TRG_CHAR_DATA) { - if(trg_data->endianness_64 != TRG_BIG_ENDIAN_64) + if(tng_data->endianness_64 != TRG_BIG_ENDIAN_64) { - if(trg_swap_byte_order_64(trg_data, + if(tng_swap_byte_order_64(tng_data, (int64_t *)(block->block_contents+offset)) != TRG_SUCCESS) { @@ -4119,40 +4119,40 @@ static trg_function_status trg_write_data_block(struct trg_trajectory *trg_data, } } - if(trg_write_block_header(trg_data, block, mode) != TRG_SUCCESS) + if(tng_write_block_header(tng_data, block, mode) != TRG_SUCCESS) { printf("Cannot write header of file %s. %s: %d\n", - trg_data->output_file_path, __FILE__, __LINE__); - trg_destroy_block(block); + tng_data->output_file_path, __FILE__, __LINE__); + tng_destroy_block(block); return(TRG_CRITICAL); } if(fwrite(block->block_contents, block->block_contents_size, 1, - trg_data->output_file) != 1) + tng_data->output_file) != 1) { printf("Could not write all block data. %s: %d\n", __FILE__, __LINE__); - trg_destroy_block(block); + tng_destroy_block(block); return(TRG_CRITICAL); } return(TRG_SUCCESS); } -static trg_function_status trg_read_data_block_contents - (struct trg_trajectory *trg_data, - struct trg_gen_block *block) +static tng_function_status tng_read_data_block_contents + (struct tng_trajectory *tng_data, + struct tng_gen_block *block) { int64_t n_values, codec_id, n_frames, first_frame_with_data; int64_t steps_between_data, block_n_particles, first_particle_number; double multiplier; char datatype, dependency, sparse_data; int offset = 0; - trg_bool same_hash; + tng_bool same_hash; - if(trg_init_input_file(trg_data, FALSE) != TRG_SUCCESS) + if(tng_init_input_file(tng_data, FALSE) != TRG_SUCCESS) { - trg_destroy_block(block); + tng_destroy_block(block); return(TRG_CRITICAL); } @@ -4166,17 +4166,17 @@ static trg_function_status trg_read_data_block_contents { printf("Cannot allocate memory (%"PRId64" bytes). %s: %d\n", block->block_contents_size, __FILE__, __LINE__); - trg_destroy_block(block); + tng_destroy_block(block); return(TRG_CRITICAL); } /* Read the whole block into block_contents to be able to write it to * disk even if it cannot be interpreted. */ if(fread(block->block_contents, block->block_contents_size, 1, - trg_data->input_file) == 0) + tng_data->input_file) == 0) { printf("Cannot read block. %s: %d\n", __FILE__, __LINE__); - trg_destroy_block(block); + tng_destroy_block(block); return(TRG_CRITICAL); } @@ -4184,7 +4184,7 @@ static trg_function_status trg_read_data_block_contents * size or if the contents can be read. */ - if(trg_verify_hash_match(block, &same_hash) != TRG_SUCCESS) + if(tng_verify_hash_match(block, &same_hash) != TRG_SUCCESS) { printf("Error comparing hashes. %s: %d\n", __FILE__, __LINE__); return(TRG_FAILURE); @@ -4224,9 +4224,9 @@ static trg_function_status trg_read_data_block_contents // { memcpy(&n_values, block->block_contents+offset, sizeof(n_values)); - if(trg_data->endianness_64 != TRG_BIG_ENDIAN_64) + if(tng_data->endianness_64 != TRG_BIG_ENDIAN_64) { - if(trg_swap_byte_order_64(trg_data, &n_values) != TRG_SUCCESS) + if(tng_swap_byte_order_64(tng_data, &n_values) != TRG_SUCCESS) { printf("Cannot swap byte order to get big endian. %s: %d\n", __FILE__, __LINE__); @@ -4237,9 +4237,9 @@ static trg_function_status trg_read_data_block_contents memcpy(&codec_id, block->block_contents+offset, sizeof(codec_id)); - if(trg_data->endianness_64 != TRG_BIG_ENDIAN_64) + if(tng_data->endianness_64 != TRG_BIG_ENDIAN_64) { - if(trg_swap_byte_order_64(trg_data, &codec_id) != TRG_SUCCESS) + if(tng_swap_byte_order_64(tng_data, &codec_id) != TRG_SUCCESS) { printf("Cannot swap byte order to get big endian. %s: %d\n", __FILE__, __LINE__); @@ -4251,9 +4251,9 @@ static trg_function_status trg_read_data_block_contents { memcpy(&multiplier, block->block_contents+offset, sizeof(multiplier)); - if(trg_data->endianness_64 != TRG_BIG_ENDIAN_64) + if(tng_data->endianness_64 != TRG_BIG_ENDIAN_64) { - if(trg_swap_byte_order_64(trg_data, (int64_t *)&multiplier) != + if(tng_swap_byte_order_64(tng_data, (int64_t *)&multiplier) != TRG_SUCCESS) { printf("Cannot swap byte order to get big endian. %s: %d\n", @@ -4273,9 +4273,9 @@ static trg_function_status trg_read_data_block_contents { memcpy(&first_frame_with_data, block->block_contents+offset, sizeof(first_frame_with_data)); - if(trg_data->endianness_64 != TRG_BIG_ENDIAN_64) + if(tng_data->endianness_64 != TRG_BIG_ENDIAN_64) { - if(trg_swap_byte_order_64(trg_data, &first_frame_with_data) != + if(tng_swap_byte_order_64(tng_data, &first_frame_with_data) != TRG_SUCCESS) { printf("Cannot swap byte order to get big endian. %s: %d\n", @@ -4286,9 +4286,9 @@ static trg_function_status trg_read_data_block_contents memcpy(&steps_between_data, block->block_contents+offset, sizeof(steps_between_data)); - if(trg_data->endianness_64 != TRG_BIG_ENDIAN_64) + if(tng_data->endianness_64 != TRG_BIG_ENDIAN_64) { - if(trg_swap_byte_order_64(trg_data, &steps_between_data) != + if(tng_swap_byte_order_64(tng_data, &steps_between_data) != TRG_SUCCESS) { printf("Cannot swap byte order to get big endian. %s: %d\n", @@ -4302,7 +4302,7 @@ static trg_function_status trg_read_data_block_contents first_frame_with_data = 0; steps_between_data = 0; } - n_frames = trg_data->current_trajectory_frame_set.n_frames; + n_frames = tng_data->current_trajectory_frame_set.n_frames; } else { @@ -4315,9 +4315,9 @@ static trg_function_status trg_read_data_block_contents { memcpy(&first_particle_number, block->block_contents+offset, sizeof(first_particle_number)); - if(trg_data->endianness_64 != TRG_BIG_ENDIAN_64) + if(tng_data->endianness_64 != TRG_BIG_ENDIAN_64) { - if(trg_swap_byte_order_64(trg_data, &first_particle_number) != + if(tng_swap_byte_order_64(tng_data, &first_particle_number) != TRG_SUCCESS) { printf("Cannot swap byte order to get big endian. %s: %d\n", @@ -4328,9 +4328,9 @@ static trg_function_status trg_read_data_block_contents memcpy(&block_n_particles, block->block_contents+offset, sizeof(block_n_particles)); - if(trg_data->endianness_64 != TRG_BIG_ENDIAN_64) + if(tng_data->endianness_64 != TRG_BIG_ENDIAN_64) { - if(trg_swap_byte_order_64(trg_data, &block_n_particles) != + if(tng_swap_byte_order_64(tng_data, &block_n_particles) != TRG_SUCCESS) { printf("Cannot swap byte order to get big endian. %s: %d\n", @@ -4342,7 +4342,7 @@ static trg_function_status trg_read_data_block_contents if (dependency & TRG_PARTICLE_DEPENDENT) { - return(trg_read_particle_data(trg_data, block, + return(tng_read_particle_data(tng_data, block, &offset, datatype, first_particle_number, block_n_particles, @@ -4353,7 +4353,7 @@ static trg_function_status trg_read_data_block_contents } else { - return(trg_read_data(trg_data, block, + return(tng_read_data(tng_data, block, &offset, datatype, first_frame_with_data, steps_between_data, @@ -4362,8 +4362,8 @@ static trg_function_status trg_read_data_block_contents } } -static trg_function_status trg_update_md5_hash(struct trg_trajectory *trg_data, - struct trg_gen_block *block, +static tng_function_status tng_update_md5_hash(struct tng_trajectory *tng_data, + struct tng_gen_block *block, int64_t header_start_pos, int64_t contents_start_pos) { @@ -4373,90 +4373,90 @@ static trg_function_status trg_update_md5_hash(struct trg_trajectory *trg_data, } block->block_contents = malloc(block->block_contents_size); - fseek(trg_data->output_file, contents_start_pos, SEEK_SET); + fseek(tng_data->output_file, contents_start_pos, SEEK_SET); if(fread(block->block_contents, block->block_contents_size, 1, - trg_data->output_file) == 0) + tng_data->output_file) == 0) { printf("Cannot read block. %s: %d\n", __FILE__, __LINE__); return(TRG_CRITICAL); } - trg_generate_block_hash(block); + tng_generate_block_hash(block); - fseek(trg_data->output_file, header_start_pos + 3 * sizeof(int64_t), + fseek(tng_data->output_file, header_start_pos + 3 * sizeof(int64_t), SEEK_SET); - fwrite(block->hash, TRG_HASH_LEN, 1, trg_data->output_file); + fwrite(block->hash, TRG_HASH_LEN, 1, tng_data->output_file); return(TRG_SUCCESS); } -static trg_function_status trg_update_header_pointers - (struct trg_trajectory *trg_data) +static tng_function_status tng_update_header_pointers + (struct tng_trajectory *tng_data) { - struct trg_gen_block block; - FILE *temp = trg_data->input_file; + struct tng_gen_block block; + FILE *temp = tng_data->input_file; int64_t pos, contents_start_pos; - if(trg_init_output_file(trg_data, FALSE) != TRG_SUCCESS) + if(tng_init_output_file(tng_data, FALSE) != TRG_SUCCESS) { printf("Cannot initialise destination file. %s: %d\n", __FILE__, __LINE__); return(TRG_CRITICAL); } - trg_data->input_file = trg_data->output_file; + tng_data->input_file = tng_data->output_file; - trg_init_block(&block); + tng_init_block(&block); - trg_data->output_file_pos = ftell(trg_data->output_file); - fseek(trg_data->output_file, 0, SEEK_SET); + tng_data->output_file_pos = ftell(tng_data->output_file); + fseek(tng_data->output_file, 0, SEEK_SET); - if(trg_read_block_header(trg_data, &block) != TRG_SUCCESS) + if(tng_read_block_header(tng_data, &block) != TRG_SUCCESS) { printf("Cannot read general info header. %s: %d\n", __FILE__, __LINE__); - trg_destroy_block(&block); - trg_data->input_file = temp; + tng_destroy_block(&block); + tng_data->input_file = temp; return(TRG_CRITICAL); } - contents_start_pos = ftell(trg_data->output_file); + contents_start_pos = ftell(tng_data->output_file); - fseek(trg_data->output_file, block.block_contents_size - 3 * + fseek(tng_data->output_file, block.block_contents_size - 3 * sizeof(int64_t), SEEK_CUR); - trg_data->input_file = temp; + tng_data->input_file = temp; // printf("Updating header\n"); -// printf("%ld: First frame set %ld\n", ftell(trg_data->output_file), -// trg_data->first_trajectory_frame_set_output_file_pos); +// printf("%ld: First frame set %ld\n", ftell(tng_data->output_file), +// tng_data->first_trajectory_frame_set_output_file_pos); - pos = trg_data->first_trajectory_frame_set_output_file_pos; + pos = tng_data->first_trajectory_frame_set_output_file_pos; - if(trg_data->endianness_64 != TRG_BIG_ENDIAN_64) + if(tng_data->endianness_64 != TRG_BIG_ENDIAN_64) { - if(trg_swap_byte_order_64(trg_data, &pos) != TRG_SUCCESS) + if(tng_swap_byte_order_64(tng_data, &pos) != TRG_SUCCESS) { printf("Cannot swap byte order to get big endian. %s: %d\n", __FILE__, __LINE__); } } - if(fwrite(&pos, sizeof(int64_t), 1, trg_data->output_file) != 1) + if(fwrite(&pos, sizeof(int64_t), 1, tng_data->output_file) != 1) { - trg_destroy_block(&block); + tng_destroy_block(&block); return(TRG_CRITICAL); } -// printf("%ld: Last frame set %ld\n", ftell(trg_data->output_file), -// trg_data->last_trajectory_frame_set_output_file_pos); +// printf("%ld: Last frame set %ld\n", ftell(tng_data->output_file), +// tng_data->last_trajectory_frame_set_output_file_pos); - pos = trg_data->last_trajectory_frame_set_output_file_pos; + pos = tng_data->last_trajectory_frame_set_output_file_pos; - if(trg_data->endianness_64 != TRG_BIG_ENDIAN_64) + if(tng_data->endianness_64 != TRG_BIG_ENDIAN_64) { - if(trg_swap_byte_order_64(trg_data, &pos) != TRG_SUCCESS) + if(tng_swap_byte_order_64(tng_data, &pos) != TRG_SUCCESS) { printf("Cannot swap byte order to get big endian. %s: %d\n", __FILE__, __LINE__); @@ -4464,147 +4464,147 @@ static trg_function_status trg_update_header_pointers } if(fwrite(&pos, - sizeof(int64_t), 1, trg_data->output_file) != 1) + sizeof(int64_t), 1, tng_data->output_file) != 1) { - trg_destroy_block(&block); + tng_destroy_block(&block); return(TRG_CRITICAL); } - trg_update_md5_hash(trg_data, &block, 0, contents_start_pos); + tng_update_md5_hash(tng_data, &block, 0, contents_start_pos); - fseek(trg_data->output_file, trg_data->output_file_pos, SEEK_SET); + fseek(tng_data->output_file, tng_data->output_file_pos, SEEK_SET); - trg_destroy_block(&block); + tng_destroy_block(&block); return(TRG_SUCCESS); } -static trg_function_status trg_update_frame_set_pointers - (struct trg_trajectory *trg_data) +static tng_function_status tng_update_frame_set_pointers + (struct tng_trajectory *tng_data) { - struct trg_gen_block block; - struct trg_trajectory_frame_set *frame_set; - FILE *temp = trg_data->input_file; + struct tng_gen_block block; + struct tng_trajectory_frame_set *frame_set; + FILE *temp = tng_data->input_file; int64_t pos, header_start_pos, contents_start_pos; - if(trg_init_output_file(trg_data, FALSE) != TRG_SUCCESS) + if(tng_init_output_file(tng_data, FALSE) != TRG_SUCCESS) { printf("Cannot initialise destination file. %s: %d\n", __FILE__, __LINE__); return(TRG_CRITICAL); } - trg_init_block(&block); - trg_data->output_file_pos = ftell(trg_data->output_file); + tng_init_block(&block); + tng_data->output_file_pos = ftell(tng_data->output_file); - trg_data->input_file = trg_data->output_file; + tng_data->input_file = tng_data->output_file; - frame_set = &trg_data->current_trajectory_frame_set; + frame_set = &tng_data->current_trajectory_frame_set; if(frame_set->prev_frame_set_file_pos != -1 && frame_set->prev_frame_set_file_pos != 0) { - fseek(trg_data->output_file, frame_set->prev_frame_set_file_pos, + fseek(tng_data->output_file, frame_set->prev_frame_set_file_pos, SEEK_SET); header_start_pos = frame_set->prev_frame_set_file_pos; - if(trg_read_block_header(trg_data, &block) != TRG_SUCCESS) + if(tng_read_block_header(tng_data, &block) != TRG_SUCCESS) { printf("Cannot read frame header. %s: %d\n", __FILE__, __LINE__); - trg_destroy_block(&block); - trg_data->input_file = temp; + tng_destroy_block(&block); + tng_data->input_file = temp; return(TRG_CRITICAL); } - contents_start_pos = ftell(trg_data->output_file); + contents_start_pos = ftell(tng_data->output_file); - fseek(trg_data->output_file, block.block_contents_size - 4 * + fseek(tng_data->output_file, block.block_contents_size - 4 * sizeof(int64_t), SEEK_CUR); // printf("Updating frame set\n"); -// printf("%ld: Next frame set %ld\n", ftell(trg_data->output_file), -// trg_data->current_trajectory_frame_set_output_file_pos); +// printf("%ld: Next frame set %ld\n", ftell(tng_data->output_file), +// tng_data->current_trajectory_frame_set_output_file_pos); - pos = trg_data->current_trajectory_frame_set_output_file_pos; + pos = tng_data->current_trajectory_frame_set_output_file_pos; - if(trg_data->endianness_64 != TRG_BIG_ENDIAN_64) + if(tng_data->endianness_64 != TRG_BIG_ENDIAN_64) { - if(trg_swap_byte_order_64(trg_data, &pos) != TRG_SUCCESS) + if(tng_swap_byte_order_64(tng_data, &pos) != TRG_SUCCESS) { printf("Cannot swap byte order to get big endian. %s: %d\n", __FILE__, __LINE__); } } - if(fwrite(&pos, sizeof(int64_t), 1, trg_data->output_file) != 1) + if(fwrite(&pos, sizeof(int64_t), 1, tng_data->output_file) != 1) { - trg_destroy_block(&block); - trg_data->input_file = temp; + tng_destroy_block(&block); + tng_data->input_file = temp; return(TRG_CRITICAL); } - trg_update_md5_hash(trg_data, &block, header_start_pos, + tng_update_md5_hash(tng_data, &block, header_start_pos, contents_start_pos); - fseek(trg_data->output_file, trg_data->output_file_pos, SEEK_SET); + fseek(tng_data->output_file, tng_data->output_file_pos, SEEK_SET); } if(frame_set->long_stride_prev_frame_set_file_pos != -1 && frame_set->long_stride_prev_frame_set_file_pos != 0) { - fseek(trg_data->output_file, + fseek(tng_data->output_file, frame_set->long_stride_prev_frame_set_file_pos, SEEK_SET); - if(trg_read_block_header(trg_data, &block) != TRG_SUCCESS) + if(tng_read_block_header(tng_data, &block) != TRG_SUCCESS) { printf("Cannot read frame header. %s: %d\n", __FILE__, __LINE__); - trg_destroy_block(&block); - trg_data->input_file = temp; + tng_destroy_block(&block); + tng_data->input_file = temp; return(TRG_CRITICAL); } - contents_start_pos = ftell(trg_data->output_file); + contents_start_pos = ftell(tng_data->output_file); - fseek(trg_data->output_file, block.block_contents_size - 2 * + fseek(tng_data->output_file, block.block_contents_size - 2 * sizeof(int64_t), SEEK_CUR); - pos = trg_data->current_trajectory_frame_set_output_file_pos; + pos = tng_data->current_trajectory_frame_set_output_file_pos; - if(trg_data->endianness_64 != TRG_BIG_ENDIAN_64) + if(tng_data->endianness_64 != TRG_BIG_ENDIAN_64) { - if(trg_swap_byte_order_64(trg_data, &pos) != TRG_SUCCESS) + if(tng_swap_byte_order_64(tng_data, &pos) != TRG_SUCCESS) { printf("Cannot swap byte order to get big endian. %s: %d\n", __FILE__, __LINE__); } } - if(fwrite(&pos, sizeof(int64_t), 1, trg_data->output_file) != 1) + if(fwrite(&pos, sizeof(int64_t), 1, tng_data->output_file) != 1) { - trg_destroy_block(&block); - trg_data->input_file = temp; + tng_destroy_block(&block); + tng_data->input_file = temp; return(TRG_CRITICAL); } - trg_update_md5_hash(trg_data, &block, + tng_update_md5_hash(tng_data, &block, frame_set->long_stride_prev_frame_set_file_pos, contents_start_pos); } - fseek(trg_data->output_file, trg_data->output_file_pos, SEEK_SET); + fseek(tng_data->output_file, tng_data->output_file_pos, SEEK_SET); - trg_data->input_file = temp; - trg_destroy_block(&block); + tng_data->input_file = temp; + tng_destroy_block(&block); return(TRG_SUCCESS); } -trg_function_status trg_set_block_name(struct trg_trajectory *trg_data, - struct trg_gen_block *block, +tng_function_status tng_set_block_name(struct tng_trajectory *tng_data, + struct tng_gen_block *block, const char *new_name) { int len; @@ -4632,9 +4632,9 @@ trg_function_status trg_set_block_name(struct trg_trajectory *trg_data, return(TRG_SUCCESS); } -trg_function_status trg_init_block(struct trg_gen_block *block) +tng_function_status tng_init_block(struct tng_gen_block *block) { -// printf("In trg_init_block\n"); +// printf("In tng_init_block\n"); block->id = -1; /* block->hash_type = TRG_NO_HASH; @@ -4651,7 +4651,7 @@ trg_function_status trg_init_block(struct trg_gen_block *block) } -trg_function_status trg_destroy_block(struct trg_gen_block *block) +tng_function_status tng_destroy_block(struct tng_gen_block *block) { // printf("Destroying block\n"); /* if(block->hash_name) @@ -4683,8 +4683,8 @@ trg_function_status trg_destroy_block(struct trg_gen_block *block) return(TRG_SUCCESS); } -trg_function_status trg_set_atom_name(struct trg_trajectory *trg_data, - struct trg_atom *atom, +tng_function_status tng_set_atom_name(struct tng_trajectory *tng_data, + struct tng_atom *atom, const char *new_name) { int len; @@ -4712,8 +4712,8 @@ trg_function_status trg_set_atom_name(struct trg_trajectory *trg_data, return(TRG_SUCCESS); } -trg_function_status trg_set_atom_type(struct trg_trajectory *trg_data, - struct trg_atom *atom, +tng_function_status tng_set_atom_type(struct tng_trajectory *tng_data, + struct tng_atom *atom, const char *new_type) { int len; @@ -4741,7 +4741,7 @@ trg_function_status trg_set_atom_type(struct trg_trajectory *trg_data, return(TRG_SUCCESS); } -trg_function_status trg_init_atom(struct trg_atom *atom) +tng_function_status tng_init_atom(struct tng_atom *atom) { atom->name = 0; atom->atom_type = 0; @@ -4749,7 +4749,7 @@ trg_function_status trg_init_atom(struct trg_atom *atom) return(TRG_SUCCESS); } -trg_function_status trg_destroy_atom(struct trg_atom *atom) +tng_function_status tng_destroy_atom(struct tng_atom *atom) { if(atom->name) { @@ -4765,58 +4765,58 @@ trg_function_status trg_destroy_atom(struct trg_atom *atom) return(TRG_SUCCESS); } -trg_function_status trg_add_molecule(struct trg_trajectory *trg_data, +tng_function_status tng_add_molecule(struct tng_trajectory *tng_data, const char *name, - struct trg_molecule **molecule) + struct tng_molecule **molecule) { - struct trg_molecule *new_molecules; + struct tng_molecule *new_molecules; int64_t *new_molecule_cnt_list; int id, i; - trg_bool found_id = TRUE; + tng_bool found_id = TRUE; - new_molecules = (struct trg_molecule *)realloc(trg_data->molecules, - sizeof(struct trg_molecule) * - (trg_data->n_molecules + 1)); + new_molecules = (struct tng_molecule *)realloc(tng_data->molecules, + sizeof(struct tng_molecule) * + (tng_data->n_molecules + 1)); if(!new_molecules) { printf("Cannot allocate memory (%"PRId64" bytes). %s: %d\n", - sizeof(struct trg_molecule) * (trg_data->n_molecules + 1), + sizeof(struct tng_molecule) * (tng_data->n_molecules + 1), __FILE__, __LINE__); return(TRG_CRITICAL); } - new_molecule_cnt_list = (int64_t *) realloc(trg_data->molecule_cnt_list, + new_molecule_cnt_list = (int64_t *) realloc(tng_data->molecule_cnt_list, sizeof(int64_t) * - (trg_data->n_molecules + 1)); + (tng_data->n_molecules + 1)); if(!new_molecules) { printf("Cannot allocate memory (%"PRId64" bytes). %s: %d\n", - sizeof(int64_t) * (trg_data->n_molecules + 1), + sizeof(int64_t) * (tng_data->n_molecules + 1), __FILE__, __LINE__); return(TRG_CRITICAL); } - trg_data->molecules = new_molecules; - trg_data->molecule_cnt_list = new_molecule_cnt_list; + tng_data->molecules = new_molecules; + tng_data->molecule_cnt_list = new_molecule_cnt_list; - *molecule = &new_molecules[trg_data->n_molecules]; + *molecule = &new_molecules[tng_data->n_molecules]; - trg_init_molecule(*molecule); - trg_set_molecule_name(trg_data, *molecule, name); + tng_init_molecule(*molecule); + tng_set_molecule_name(tng_data, *molecule, name); /* FIXME: Should this be a function argument instead? */ - trg_data->molecule_cnt_list[trg_data->n_molecules] = 0; + tng_data->molecule_cnt_list[tng_data->n_molecules] = 0; /* Find an unused ID */ id = 0; while(found_id) { found_id = FALSE; - for(i = trg_data->n_molecules; i--;) + for(i = tng_data->n_molecules; i--;) { - if(trg_data->molecules[i].id == id) + if(tng_data->molecules[i].id == id) { found_id = TRUE; i = 0; @@ -4830,13 +4830,13 @@ trg_function_status trg_add_molecule(struct trg_trajectory *trg_data, (*molecule)->id = id; - trg_data->n_molecules++; + tng_data->n_molecules++; return(TRG_SUCCESS); } -trg_function_status trg_set_molecule_name(struct trg_trajectory *trg_data, - struct trg_molecule *molecule, +tng_function_status tng_set_molecule_name(struct tng_trajectory *tng_data, + struct tng_molecule *molecule, const char *new_name) { int len; @@ -4864,15 +4864,15 @@ trg_function_status trg_set_molecule_name(struct trg_trajectory *trg_data, return(TRG_SUCCESS); } -trg_function_status trg_get_molecule_cnt(struct trg_trajectory *trg_data, - struct trg_molecule *molecule, +tng_function_status tng_get_molecule_cnt(struct tng_trajectory *tng_data, + struct tng_molecule *molecule, int64_t *cnt) { int i, index = -1; - for(i = trg_data->n_molecules; i--;) + for(i = tng_data->n_molecules; i--;) { - if(&trg_data->molecules[i] == molecule) + if(&tng_data->molecules[i] == molecule) { index = i; i = 0; @@ -4882,20 +4882,20 @@ trg_function_status trg_get_molecule_cnt(struct trg_trajectory *trg_data, { return(TRG_FAILURE); } - *cnt = trg_data->molecule_cnt_list[index]; + *cnt = tng_data->molecule_cnt_list[index]; return(TRG_SUCCESS); } -trg_function_status trg_set_molecule_cnt(struct trg_trajectory *trg_data, - struct trg_molecule *molecule, +tng_function_status tng_set_molecule_cnt(struct tng_trajectory *tng_data, + struct tng_molecule *molecule, const int64_t cnt) { int i, index = -1, old_cnt; - for(i = trg_data->n_molecules; i--;) + for(i = tng_data->n_molecules; i--;) { - if(&trg_data->molecules[i] == molecule) + if(&tng_data->molecules[i] == molecule) { index = i; i = 0; @@ -4905,30 +4905,30 @@ trg_function_status trg_set_molecule_cnt(struct trg_trajectory *trg_data, { return(TRG_FAILURE); } - old_cnt = trg_data->molecule_cnt_list[index]; - trg_data->molecule_cnt_list[index] = cnt; + old_cnt = tng_data->molecule_cnt_list[index]; + tng_data->molecule_cnt_list[index] = cnt; - trg_data->n_particles += (cnt-old_cnt) * - trg_data->molecules[index].n_atoms; + tng_data->n_particles += (cnt-old_cnt) * + tng_data->molecules[index].n_atoms; return(TRG_SUCCESS); } -trg_function_status trg_add_chain_to_molecule(struct trg_trajectory *trg_data, - struct trg_molecule *molecule, +tng_function_status tng_add_chain_to_molecule(struct tng_trajectory *tng_data, + struct tng_molecule *molecule, const char *name, - struct trg_chain **chain) + struct tng_chain **chain) { - struct trg_chain *new_chains; + struct tng_chain *new_chains; - new_chains = (struct trg_chain *) realloc(molecule->chains, - sizeof(struct trg_chain) * + new_chains = (struct tng_chain *) realloc(molecule->chains, + sizeof(struct tng_chain) * (molecule->n_chains + 1)); if(!new_chains) { printf("Cannot allocate memory (%"PRId64" bytes). %s: %d\n", - sizeof(struct trg_chain) * (molecule->n_chains + 1), + sizeof(struct tng_chain) * (molecule->n_chains + 1), __FILE__, __LINE__); return(TRG_CRITICAL); } @@ -4938,7 +4938,7 @@ trg_function_status trg_add_chain_to_molecule(struct trg_trajectory *trg_data, *chain = &new_chains[molecule->n_chains]; (*chain)->name = 0; - trg_set_chain_name(trg_data, *chain, name); + tng_set_chain_name(tng_data, *chain, name); (*chain)->molecule = molecule; (*chain)->id = molecule->n_chains; @@ -4949,8 +4949,8 @@ trg_function_status trg_add_chain_to_molecule(struct trg_trajectory *trg_data, return(TRG_SUCCESS); } -trg_function_status trg_set_chain_name(struct trg_trajectory *trg_data, - struct trg_chain *chain, +tng_function_status tng_set_chain_name(struct tng_trajectory *tng_data, + struct tng_chain *chain, const char *new_name) { int len; @@ -4978,33 +4978,33 @@ trg_function_status trg_set_chain_name(struct trg_trajectory *trg_data, return(TRG_SUCCESS); } -trg_function_status trg_add_residue_to_chain(struct trg_trajectory *trg_data, - struct trg_chain *chain, +tng_function_status tng_add_residue_to_chain(struct tng_trajectory *tng_data, + struct tng_chain *chain, const char *name, - struct trg_residue **residue) + struct tng_residue **residue) { int curr_index; - struct trg_residue *new_residues, *temp_residue, *last_residue; - struct trg_molecule *molecule = chain->molecule; + struct tng_residue *new_residues, *temp_residue, *last_residue; + struct tng_molecule *molecule = chain->molecule; if(chain->n_residues) { curr_index = (chain->residues - molecule->residues) / - sizeof(struct trg_residue); + sizeof(struct tng_residue); } else { curr_index = -1; } - new_residues = (struct trg_residue *) realloc(molecule->residues, - sizeof(struct trg_residue) * + new_residues = (struct tng_residue *) realloc(molecule->residues, + sizeof(struct tng_residue) * (molecule->n_residues + 1)); if(!new_residues) { printf("Cannot allocate memory (%"PRId64" bytes). %s: %d\n", - sizeof(struct trg_residue) * (molecule->n_residues + 1), + sizeof(struct tng_residue) * (molecule->n_residues + 1), __FILE__, __LINE__); return(TRG_CRITICAL); } @@ -5013,7 +5013,7 @@ trg_function_status trg_add_residue_to_chain(struct trg_trajectory *trg_data, if(curr_index != -1) { - chain->residues = new_residues + curr_index * sizeof(struct trg_residue); + chain->residues = new_residues + curr_index * sizeof(struct tng_residue); if(molecule->n_residues) { last_residue = &new_residues[molecule->n_atoms-1]; @@ -5042,7 +5042,7 @@ trg_function_status trg_add_residue_to_chain(struct trg_trajectory *trg_data, } (*residue)->name = 0; - trg_set_residue_name(trg_data, *residue, name); + tng_set_residue_name(tng_data, *residue, name); (*residue)->chain = chain; (*residue)->id = chain->n_residues; @@ -5055,8 +5055,8 @@ trg_function_status trg_add_residue_to_chain(struct trg_trajectory *trg_data, return(TRG_SUCCESS); } -trg_function_status trg_set_residue_name(struct trg_trajectory *trg_data, - struct trg_residue *residue, +tng_function_status tng_set_residue_name(struct tng_trajectory *tng_data, + struct tng_residue *residue, const char *new_name) { int len; @@ -5084,34 +5084,34 @@ trg_function_status trg_set_residue_name(struct trg_trajectory *trg_data, return(TRG_SUCCESS); } -trg_function_status trg_add_atom_to_residue(struct trg_trajectory *trg_data, - struct trg_residue *residue, +tng_function_status tng_add_atom_to_residue(struct tng_trajectory *tng_data, + struct tng_residue *residue, const char *atom_name, const char *atom_type, - struct trg_atom **atom) + struct tng_atom **atom) { int curr_index; - struct trg_atom *new_atoms, *temp_atom, *last_atom; - struct trg_molecule *molecule = residue->chain->molecule; + struct tng_atom *new_atoms, *temp_atom, *last_atom; + struct tng_molecule *molecule = residue->chain->molecule; if(residue->n_atoms) { curr_index = (residue->atoms - molecule->atoms) / - sizeof(struct trg_atom); + sizeof(struct tng_atom); } else { curr_index = -1; } - new_atoms = (struct trg_atom *) realloc(molecule->atoms, - sizeof(struct trg_atom) * + new_atoms = (struct tng_atom *) realloc(molecule->atoms, + sizeof(struct tng_atom) * (molecule->n_atoms + 1)); if(!new_atoms) { printf("Cannot allocate memory (%"PRId64" bytes). %s: %d\n", - sizeof(struct trg_atom) * (molecule->n_atoms + 1), + sizeof(struct tng_atom) * (molecule->n_atoms + 1), __FILE__, __LINE__); return(TRG_CRITICAL); } @@ -5120,7 +5120,7 @@ trg_function_status trg_add_atom_to_residue(struct trg_trajectory *trg_data, if(curr_index != -1) { - residue->atoms = new_atoms + curr_index * sizeof(struct trg_atom); + residue->atoms = new_atoms + curr_index * sizeof(struct tng_atom); if(molecule->n_atoms) { last_atom = &new_atoms[molecule->n_atoms-1]; @@ -5148,9 +5148,9 @@ trg_function_status trg_add_atom_to_residue(struct trg_trajectory *trg_data, residue->atoms = *atom; } - trg_init_atom(*atom); - trg_set_atom_name(trg_data, *atom, atom_name); - trg_set_atom_type(trg_data, *atom, atom_type); + tng_init_atom(*atom); + tng_set_atom_name(tng_data, *atom, atom_name); + tng_set_atom_type(tng_data, *atom, atom_type); (*atom)->residue = residue; (*atom)->id = molecule->n_atoms; @@ -5162,7 +5162,7 @@ trg_function_status trg_add_atom_to_residue(struct trg_trajectory *trg_data, } -trg_function_status trg_init_molecule(struct trg_molecule *molecule) +tng_function_status tng_init_molecule(struct tng_molecule *molecule) { molecule->name = 0; molecule->n_chains = 0; @@ -5177,7 +5177,7 @@ trg_function_status trg_init_molecule(struct trg_molecule *molecule) return(TRG_SUCCESS); } -trg_function_status trg_destroy_molecule(struct trg_molecule *molecule) +tng_function_status tng_destroy_molecule(struct tng_molecule *molecule) { int i; @@ -5221,7 +5221,7 @@ trg_function_status trg_destroy_molecule(struct trg_molecule *molecule) { for(i = molecule->n_atoms; i--;) { - trg_destroy_atom(&molecule->atoms[i]); + tng_destroy_atom(&molecule->atoms[i]); } free(molecule->atoms); molecule->atoms = 0; @@ -5238,32 +5238,32 @@ trg_function_status trg_destroy_molecule(struct trg_molecule *molecule) return(TRG_SUCCESS); } -trg_function_status trg_init_trajectory(struct trg_trajectory *trg_data) +tng_function_status tng_init_trajectory(struct tng_trajectory *tng_data) { time_t seconds; - struct trg_trajectory_frame_set *frame_set = - &trg_data->current_trajectory_frame_set; + struct tng_trajectory_frame_set *frame_set = + &tng_data->current_trajectory_frame_set; - trg_data->input_file_path = 0; - trg_data->input_file = 0; - trg_data->input_file_pos = 0; - trg_data->input_file_len = 0; - trg_data->output_file_path = 0; - trg_data->output_file = 0; - trg_data->output_file_pos = 0; - - trg_data->program_name = 0; - trg_data->forcefield_name = 0; + tng_data->input_file_path = 0; + tng_data->input_file = 0; + tng_data->input_file_pos = 0; + tng_data->input_file_len = 0; + tng_data->output_file_path = 0; + tng_data->output_file = 0; + tng_data->output_file_pos = 0; + + tng_data->program_name = 0; + tng_data->forcefield_name = 0; /* FIXME: No unistd.h on Windows!! */ -// trg_data->user_name = (char *) malloc(LOGIN_NAME_MAX); -// if(getlogin_r(trg_data->user_name, LOGIN_NAME_MAX) != 0) +// tng_data->user_name = (char *) malloc(LOGIN_NAME_MAX); +// if(getlogin_r(tng_data->user_name, LOGIN_NAME_MAX) != 0) // { // printf("Cannot get user name. %s: %d\n", __FILE__, __LINE__); -// free(trg_data->user_name); -// trg_data->user_name = 0; +// free(tng_data->user_name); +// tng_data->user_name = 0; // } - trg_data->user_name = 0; + tng_data->user_name = 0; seconds = time(0); if ( seconds == -1) @@ -5272,38 +5272,38 @@ trg_function_status trg_init_trajectory(struct trg_trajectory *trg_data) } else { - trg_data->time = seconds; + tng_data->time = seconds; } /* FIXME: No unistd.h on Windows!! */ /* FIXME: Append operating system to computer_name */ -// trg_data->computer_name = (char *) malloc(HOST_NAME_MAX); -// if(gethostname(trg_data->computer_name, HOST_NAME_MAX) != 0) +// tng_data->computer_name = (char *) malloc(HOST_NAME_MAX); +// if(gethostname(tng_data->computer_name, HOST_NAME_MAX) != 0) // { // printf("Cannot get computer name. %s: %d\n", __FILE__, __LINE__); -// free(trg_data->computer_name); -// trg_data->computer_name = 0; +// free(tng_data->computer_name); +// tng_data->computer_name = 0; // } - trg_data->computer_name = 0; - - trg_data->pgp_signature = 0; - trg_data->var_num_atoms_flag = TRG_CONSTANT_N_ATOMS; - trg_data->first_trajectory_frame_set_input_file_pos = -1; - trg_data->last_trajectory_frame_set_input_file_pos = -1; - trg_data->current_trajectory_frame_set_input_file_pos = -1; - trg_data->first_trajectory_frame_set_output_file_pos = -1; - trg_data->last_trajectory_frame_set_output_file_pos = -1; - trg_data->current_trajectory_frame_set_output_file_pos = -1; - trg_data->frame_set_n_frames = 100; - trg_data->n_trajectory_frame_sets = 0; - trg_data->n_trajectory_blocks = 0; - trg_data->stride_length = 100; - - trg_data->n_particle_data_blocks = 0; - trg_data->n_data_blocks = 0; - - trg_data->non_tr_particle_data = 0; - trg_data->non_tr_data = 0; + tng_data->computer_name = 0; + + tng_data->pgp_signature = 0; + tng_data->var_num_atoms_flag = TRG_CONSTANT_N_ATOMS; + tng_data->first_trajectory_frame_set_input_file_pos = -1; + tng_data->last_trajectory_frame_set_input_file_pos = -1; + tng_data->current_trajectory_frame_set_input_file_pos = -1; + tng_data->first_trajectory_frame_set_output_file_pos = -1; + tng_data->last_trajectory_frame_set_output_file_pos = -1; + tng_data->current_trajectory_frame_set_output_file_pos = -1; + tng_data->frame_set_n_frames = 100; + tng_data->n_trajectory_frame_sets = 0; + tng_data->n_trajectory_blocks = 0; + tng_data->stride_length = 100; + + tng_data->n_particle_data_blocks = 0; + tng_data->n_data_blocks = 0; + + tng_data->non_tr_particle_data = 0; + tng_data->non_tr_data = 0; frame_set->contents.n_blocks = 0; frame_set->contents.block_names = 0; @@ -5317,144 +5317,144 @@ trg_function_status trg_init_trajectory(struct trg_trajectory *trg_data) frame_set->tr_particle_data = 0; frame_set->tr_data = 0; - trg_data->n_molecules = 0; - trg_data->molecules = 0; - trg_data->molecule_cnt_list = 0; - trg_data->n_particles = 0; + tng_data->n_molecules = 0; + tng_data->molecules = 0; + tng_data->molecule_cnt_list = 0; + tng_data->n_particles = 0; - trg_data->n_id_name_pairs = 0; - trg_data->id_name_pairs = 0; + tng_data->n_id_name_pairs = 0; + tng_data->id_name_pairs = 0; /* Check the endianness of the computer */ static int32_t endianness_32 = 0x01234567; /* 0x01234567 */ if ( *(const uint8_t*)&endianness_32 == 0x01 ) { - trg_data->endianness_32 = TRG_BIG_ENDIAN_32; + tng_data->endianness_32 = TRG_BIG_ENDIAN_32; } /* 0x67452301 */ else if( *(const uint8_t*)&endianness_32 == 0x67 ) { - trg_data->endianness_32 = TRG_LITTLE_ENDIAN_32; + tng_data->endianness_32 = TRG_LITTLE_ENDIAN_32; } /* 0x45670123 */ else if ( *(const uint8_t*)&endianness_32 == 0x45 ) { - trg_data->endianness_32 = TRG_BYTE_PAIR_SWAP_32; + tng_data->endianness_32 = TRG_BYTE_PAIR_SWAP_32; } static int64_t endianness_64 = 0x0123456789ABCDEF; /* 0x0123456789ABCDEF */ if ( *(const uint8_t*)&endianness_64 == 0x01 ) { - trg_data->endianness_64 = TRG_BIG_ENDIAN_64; + tng_data->endianness_64 = TRG_BIG_ENDIAN_64; } /* 0xEFCDAB8967452301 */ else if ( *(const uint8_t*)&endianness_64 == 0xEF ) { - trg_data->endianness_64 = TRG_LITTLE_ENDIAN_64; + tng_data->endianness_64 = TRG_LITTLE_ENDIAN_64; } /* 0x89ABCDEF01234567 */ else if ( *(const uint8_t*)&endianness_64 == 0x89 ) { - trg_data->endianness_64 = TRG_QUAD_SWAP_64; + tng_data->endianness_64 = TRG_QUAD_SWAP_64; } /* 0x45670123CDEF89AB */ else if ( *(const uint8_t*)&endianness_64 == 0x45 ) { - trg_data->endianness_64 = TRG_BYTE_PAIR_SWAP_64; + tng_data->endianness_64 = TRG_BYTE_PAIR_SWAP_64; } /* 0x23016745AB89EFCD */ else if ( *(const uint8_t*)&endianness_64 == 0x23 ) { - trg_data->endianness_64 = TRG_BYTE_SWAP_64; + tng_data->endianness_64 = TRG_BYTE_SWAP_64; } - trg_init_block(&trg_data->non_trajectory_blocks[0]); - trg_data->non_trajectory_blocks[0].id = TRG_GENERAL_INFO; - trg_set_block_name(trg_data, &trg_data->non_trajectory_blocks[0], + tng_init_block(&tng_data->non_trajectory_blocks[0]); + tng_data->non_trajectory_blocks[0].id = TRG_GENERAL_INFO; + tng_set_block_name(tng_data, &tng_data->non_trajectory_blocks[0], "GENERAL INFO"); - trg_data->current_trajectory_frame_set.next_frame_set_file_pos = -1; - trg_data->current_trajectory_frame_set.prev_frame_set_file_pos = -1; + tng_data->current_trajectory_frame_set.next_frame_set_file_pos = -1; + tng_data->current_trajectory_frame_set.prev_frame_set_file_pos = -1; /* The Endianness and String Length block and the Trajectory Info block * are present. */ - trg_data->n_non_trajectory_blocks = 1; + tng_data->n_non_trajectory_blocks = 1; return(TRG_SUCCESS); } -trg_function_status trg_destroy_trajectory(struct trg_trajectory *trg_data) +tng_function_status tng_destroy_trajectory(struct tng_trajectory *tng_data) { int64_t n_frames, n_particles; int i, j, k, l; - struct trg_trajectory_frame_set *frame_set = - &trg_data->current_trajectory_frame_set; + struct tng_trajectory_frame_set *frame_set = + &tng_data->current_trajectory_frame_set; - struct trg_particle_mapping *mapping; + struct tng_particle_mapping *mapping; - if(trg_data->input_file_path) + if(tng_data->input_file_path) { - free(trg_data->input_file_path); - trg_data->input_file_path = 0; + free(tng_data->input_file_path); + tng_data->input_file_path = 0; } - if(trg_data->input_file) + if(tng_data->input_file) { - fclose(trg_data->input_file); - trg_data->input_file = 0; + fclose(tng_data->input_file); + tng_data->input_file = 0; } - if(trg_data->output_file_path) + if(tng_data->output_file_path) { - free(trg_data->output_file_path); - trg_data->output_file_path = 0; + free(tng_data->output_file_path); + tng_data->output_file_path = 0; } - if(trg_data->output_file) + if(tng_data->output_file) { - fclose(trg_data->output_file); - trg_data->output_file = 0; + fclose(tng_data->output_file); + tng_data->output_file = 0; } - if(trg_data->program_name) + if(tng_data->program_name) { - free(trg_data->program_name); - trg_data->program_name = 0; + free(tng_data->program_name); + tng_data->program_name = 0; } - if(trg_data->forcefield_name) + if(tng_data->forcefield_name) { - free(trg_data->forcefield_name); - trg_data->forcefield_name = 0; + free(tng_data->forcefield_name); + tng_data->forcefield_name = 0; } - if(trg_data->user_name) + if(tng_data->user_name) { - free(trg_data->user_name); - trg_data->user_name = 0; + free(tng_data->user_name); + tng_data->user_name = 0; } - if(trg_data->computer_name) + if(tng_data->computer_name) { - free(trg_data->computer_name); - trg_data->computer_name = 0; + free(tng_data->computer_name); + tng_data->computer_name = 0; } - if(trg_data->pgp_signature) + if(tng_data->pgp_signature) { - free(trg_data->pgp_signature); - trg_data->pgp_signature = 0; + free(tng_data->pgp_signature); + tng_data->pgp_signature = 0; } if(frame_set->contents.block_names) @@ -5489,114 +5489,114 @@ trg_function_status trg_destroy_trajectory(struct trg_trajectory *trg_data) frame_set->molecule_cnt_list = 0; } - for(i=trg_data->n_non_trajectory_blocks; i--;) + for(i=tng_data->n_non_trajectory_blocks; i--;) { - trg_destroy_block(&trg_data->non_trajectory_blocks[i]); + tng_destroy_block(&tng_data->non_trajectory_blocks[i]); } - trg_data->n_trajectory_blocks = 0; + tng_data->n_trajectory_blocks = 0; - if(trg_data->var_num_atoms_flag) + if(tng_data->var_num_atoms_flag) { - n_particles = trg_data->current_trajectory_frame_set.n_particles; + n_particles = tng_data->current_trajectory_frame_set.n_particles; } else { - n_particles = trg_data->n_particles; + n_particles = tng_data->n_particles; } - if(trg_data->non_tr_particle_data) + if(tng_data->non_tr_particle_data) { - for(i = trg_data->n_particle_data_blocks; i--; ) + for(i = tng_data->n_particle_data_blocks; i--; ) { - if(trg_data->non_tr_particle_data[i].values) + if(tng_data->non_tr_particle_data[i].values) { /* Only one frame for non-trajectory data */ j = 0; - if(trg_data->non_tr_particle_data[i].values[j]) + if(tng_data->non_tr_particle_data[i].values[j]) { for(k = n_particles; k--;) { - if(trg_data->non_tr_particle_data[i].values[j][k]) + if(tng_data->non_tr_particle_data[i].values[j][k]) { - if(trg_data->non_tr_particle_data[i].datatype == + if(tng_data->non_tr_particle_data[i].datatype == TRG_CHAR_DATA) { - for(l = trg_data->non_tr_particle_data[i]. + for(l = tng_data->non_tr_particle_data[i]. n_values_per_frame; l--;) { - if(trg_data->non_tr_particle_data[i]. + if(tng_data->non_tr_particle_data[i]. values[j][k][l].c) { - free(trg_data->non_tr_particle_data[i]. + free(tng_data->non_tr_particle_data[i]. values[j][k][l].c); - trg_data->non_tr_particle_data[i]. + tng_data->non_tr_particle_data[i]. values[j][k][l].c = 0; } } } - free(trg_data->non_tr_particle_data[i]. + free(tng_data->non_tr_particle_data[i]. values[j][k]); - trg_data->non_tr_particle_data[i]. + tng_data->non_tr_particle_data[i]. values[j][k] = 0; } } - free(trg_data->non_tr_particle_data[i].values[j]); - trg_data->non_tr_particle_data[i].values[j] = 0; + free(tng_data->non_tr_particle_data[i].values[j]); + tng_data->non_tr_particle_data[i].values[j] = 0; } - free(trg_data->non_tr_particle_data[i].values); - trg_data->non_tr_particle_data[i].values = 0; + free(tng_data->non_tr_particle_data[i].values); + tng_data->non_tr_particle_data[i].values = 0; } - if(trg_data->non_tr_particle_data[i].block_name) + if(tng_data->non_tr_particle_data[i].block_name) { - free(trg_data->non_tr_particle_data[i].block_name); - trg_data->non_tr_particle_data[i].block_name = 0; + free(tng_data->non_tr_particle_data[i].block_name); + tng_data->non_tr_particle_data[i].block_name = 0; } } - free(trg_data->non_tr_particle_data); - trg_data->non_tr_particle_data = 0; + free(tng_data->non_tr_particle_data); + tng_data->non_tr_particle_data = 0; } - if(trg_data->non_tr_data) + if(tng_data->non_tr_data) { - for(i = trg_data->n_data_blocks; i--;) + for(i = tng_data->n_data_blocks; i--;) { - if(trg_data->non_tr_data[i].values) + if(tng_data->non_tr_data[i].values) { /* Only one frame for non-trajectory data */ - if(trg_data->non_tr_data[i].values[0]) + if(tng_data->non_tr_data[i].values[0]) { - if(trg_data->non_tr_data[i].datatype == + if(tng_data->non_tr_data[i].datatype == TRG_CHAR_DATA) { - for(k = trg_data->non_tr_data[i].n_values_per_frame; + for(k = tng_data->non_tr_data[i].n_values_per_frame; k--;) { - if(trg_data->non_tr_data[i].values[0][k].c) + if(tng_data->non_tr_data[i].values[0][k].c) { - free(trg_data->non_tr_data[i].values[0][k].c); - trg_data->non_tr_data[i].values[0][k].c = 0; + free(tng_data->non_tr_data[i].values[0][k].c); + tng_data->non_tr_data[i].values[0][k].c = 0; } } } - free(trg_data->non_tr_data[i].values[0]); - trg_data->non_tr_data[i].values[0] = 0; + free(tng_data->non_tr_data[i].values[0]); + tng_data->non_tr_data[i].values[0] = 0; } - free(trg_data->non_tr_data[i].values); - trg_data->non_tr_data[i].values = 0; + free(tng_data->non_tr_data[i].values); + tng_data->non_tr_data[i].values = 0; } - if(trg_data->non_tr_data[i].block_name) + if(tng_data->non_tr_data[i].block_name) { - free(trg_data->non_tr_data[i].block_name); - trg_data->non_tr_data[i].block_name = 0; + free(tng_data->non_tr_data[i].block_name); + tng_data->non_tr_data[i].block_name = 0; } } - free(trg_data->non_tr_data); - trg_data->non_tr_data = 0; + free(tng_data->non_tr_data); + tng_data->non_tr_data = 0; } - trg_data->n_particle_data_blocks = 0; - trg_data->n_data_blocks = 0; + tng_data->n_particle_data_blocks = 0; + tng_data->n_data_blocks = 0; if(frame_set->tr_particle_data) { @@ -5700,105 +5700,105 @@ trg_function_status trg_destroy_trajectory(struct trg_trajectory *trg_data) frame_set->n_particle_data_blocks = 0; frame_set->n_data_blocks = 0; - if(trg_data->molecules) + if(tng_data->molecules) { - for(i=trg_data->n_molecules; i--;) + for(i=tng_data->n_molecules; i--;) { - trg_destroy_molecule(&trg_data->molecules[i]); + tng_destroy_molecule(&tng_data->molecules[i]); } - free(trg_data->molecules); - trg_data->molecules = 0; - trg_data->n_molecules = 0; + free(tng_data->molecules); + tng_data->molecules = 0; + tng_data->n_molecules = 0; } - if(trg_data->molecule_cnt_list) + if(tng_data->molecule_cnt_list) { - free(trg_data->molecule_cnt_list); - trg_data->molecule_cnt_list = 0; + free(tng_data->molecule_cnt_list); + tng_data->molecule_cnt_list = 0; } return(TRG_SUCCESS); } -trg_function_status trg_set_input_file(struct trg_trajectory *trg_data, +tng_function_status tng_set_input_file(struct tng_trajectory *tng_data, const char *file_name) { int len; char *temp; - if(trg_data->input_file_path && strcmp(trg_data->input_file_path, + if(tng_data->input_file_path && strcmp(tng_data->input_file_path, file_name) == 0) { return(TRG_SUCCESS); } - if(trg_data->input_file) + if(tng_data->input_file) { - fclose(trg_data->input_file); + fclose(tng_data->input_file); } len = min(strlen(file_name) + 1, TRG_MAX_STR_LEN); - temp = realloc(trg_data->input_file_path, len); + temp = realloc(tng_data->input_file_path, len); if(!temp) { printf("Cannot allocate memory (%d bytes). %s: %d\n", len, __FILE__, __LINE__); return(TRG_CRITICAL); } - trg_data->input_file_path = temp; + tng_data->input_file_path = temp; - strncpy(trg_data->input_file_path, file_name, len); + strncpy(tng_data->input_file_path, file_name, len); - return(trg_init_input_file(trg_data, FALSE)); + return(tng_init_input_file(tng_data, FALSE)); } -trg_function_status trg_set_output_file(struct trg_trajectory *trg_data, +tng_function_status tng_set_output_file(struct tng_trajectory *tng_data, const char *file_name) { int len; char *temp; - if(trg_data->output_file_path && - strcmp(trg_data->output_file_path, file_name) == 0) + if(tng_data->output_file_path && + strcmp(tng_data->output_file_path, file_name) == 0) { return(TRG_SUCCESS); } - if(trg_data->output_file) + if(tng_data->output_file) { - fclose(trg_data->output_file); + fclose(tng_data->output_file); } len = min(strlen(file_name) + 1, TRG_MAX_STR_LEN); - temp = realloc(trg_data->output_file_path, len); + temp = realloc(tng_data->output_file_path, len); if(!temp) { printf("Cannot allocate memory (%d bytes). %s: %d\n", len, __FILE__, __LINE__); return(TRG_CRITICAL); } - trg_data->output_file_path = temp; + tng_data->output_file_path = temp; - strncpy(trg_data->output_file_path, file_name, len); + strncpy(tng_data->output_file_path, file_name, len); - return(trg_init_output_file(trg_data, FALSE)); + return(tng_init_output_file(tng_data, FALSE)); } -trg_function_status trg_set_program_name(struct trg_trajectory *trg_data, +tng_function_status tng_set_program_name(struct tng_trajectory *tng_data, const char *new_name) { int len; len = min(strlen(new_name) + 1, TRG_MAX_STR_LEN); - if(trg_data->program_name && strlen(trg_data->program_name) < len) + if(tng_data->program_name && strlen(tng_data->program_name) < len) { - free(trg_data->program_name); - trg_data->program_name = 0; + free(tng_data->program_name); + tng_data->program_name = 0; } - if(!trg_data->program_name) + if(!tng_data->program_name) { - trg_data->program_name = (char *) malloc(len); - if(!trg_data->program_name) + tng_data->program_name = (char *) malloc(len); + if(!tng_data->program_name) { printf("Cannot allocate memory (%d bytes). %s: %d\n", len, __FILE__, __LINE__); @@ -5806,27 +5806,27 @@ trg_function_status trg_set_program_name(struct trg_trajectory *trg_data, } } - strncpy(trg_data->program_name, new_name, len); + strncpy(tng_data->program_name, new_name, len); return(TRG_SUCCESS); } -trg_function_status trg_set_forcefield_name(struct trg_trajectory *trg_data, +tng_function_status tng_set_forcefield_name(struct tng_trajectory *tng_data, const char *new_name) { int len; len = min(strlen(new_name) + 1, TRG_MAX_STR_LEN); - if(trg_data->forcefield_name && strlen(trg_data->forcefield_name) < len) + if(tng_data->forcefield_name && strlen(tng_data->forcefield_name) < len) { - free(trg_data->forcefield_name); - trg_data->forcefield_name = 0; + free(tng_data->forcefield_name); + tng_data->forcefield_name = 0; } - if(!trg_data->forcefield_name) + if(!tng_data->forcefield_name) { - trg_data->forcefield_name = (char *) malloc(len); - if(!trg_data->forcefield_name) + tng_data->forcefield_name = (char *) malloc(len); + if(!tng_data->forcefield_name) { printf("Cannot allocate memory (%d bytes). %s: %d\n", len, __FILE__, __LINE__); @@ -5834,27 +5834,27 @@ trg_function_status trg_set_forcefield_name(struct trg_trajectory *trg_data, } } - strncpy(trg_data->forcefield_name, new_name, len); + strncpy(tng_data->forcefield_name, new_name, len); return(TRG_SUCCESS); } -trg_function_status trg_set_user_name(struct trg_trajectory *trg_data, +tng_function_status tng_set_user_name(struct tng_trajectory *tng_data, const char *new_name) { int len; len = min(strlen(new_name) + 1, TRG_MAX_STR_LEN); - if(trg_data->user_name && strlen(trg_data->user_name) < len) + if(tng_data->user_name && strlen(tng_data->user_name) < len) { - free(trg_data->user_name); - trg_data->user_name = 0; + free(tng_data->user_name); + tng_data->user_name = 0; } - if(!trg_data->user_name) + if(!tng_data->user_name) { - trg_data->user_name = (char *) malloc(len); - if(!trg_data->user_name) + tng_data->user_name = (char *) malloc(len); + if(!tng_data->user_name) { printf("Cannot allocate memory (%d bytes). %s: %d\n", len, __FILE__, __LINE__); @@ -5862,27 +5862,27 @@ trg_function_status trg_set_user_name(struct trg_trajectory *trg_data, } } - strncpy(trg_data->user_name, new_name, len); + strncpy(tng_data->user_name, new_name, len); return(TRG_SUCCESS); } -trg_function_status trg_set_computer_name(struct trg_trajectory *trg_data, +tng_function_status tng_set_computer_name(struct tng_trajectory *tng_data, const char *new_name) { int len; len = min(strlen(new_name) + 1, TRG_MAX_STR_LEN); - if(trg_data->computer_name && strlen(trg_data->computer_name) < len) + if(tng_data->computer_name && strlen(tng_data->computer_name) < len) { - free(trg_data->computer_name); - trg_data->computer_name = 0; + free(tng_data->computer_name); + tng_data->computer_name = 0; } - if(!trg_data->computer_name) + if(!tng_data->computer_name) { - trg_data->computer_name = (char *) malloc(len); - if(!trg_data->computer_name) + tng_data->computer_name = (char *) malloc(len); + if(!tng_data->computer_name) { printf("Cannot allocate memory (%d bytes). %s: %d\n", len, __FILE__, __LINE__); @@ -5890,27 +5890,27 @@ trg_function_status trg_set_computer_name(struct trg_trajectory *trg_data, } } - strncpy(trg_data->computer_name, new_name, len); + strncpy(tng_data->computer_name, new_name, len); return(TRG_SUCCESS); } -trg_function_status trg_set_signature(struct trg_trajectory *trg_data, +tng_function_status tng_set_signature(struct tng_trajectory *tng_data, const char *signature) { int len; len = min(strlen(signature) + 1, TRG_MAX_STR_LEN); - if(trg_data->pgp_signature && strlen(trg_data->pgp_signature) < len) + if(tng_data->pgp_signature && strlen(tng_data->pgp_signature) < len) { - free(trg_data->pgp_signature); - trg_data->pgp_signature = 0; + free(tng_data->pgp_signature); + tng_data->pgp_signature = 0; } - if(!trg_data->pgp_signature) + if(!tng_data->pgp_signature) { - trg_data->pgp_signature = (char *) malloc(len); - if(!trg_data->pgp_signature) + tng_data->pgp_signature = (char *) malloc(len); + if(!tng_data->pgp_signature) { printf("Cannot allocate memory (%d bytes). %s: %d\n", len, __FILE__, __LINE__); @@ -5918,125 +5918,125 @@ trg_function_status trg_set_signature(struct trg_trajectory *trg_data, } } - strncpy(trg_data->pgp_signature, signature, len); + strncpy(tng_data->pgp_signature, signature, len); return(TRG_SUCCESS); } -trg_function_status trg_read_file_headers(struct trg_trajectory *trg_data, - trg_close_file_flag close_file) +tng_function_status tng_read_file_headers(struct tng_trajectory *tng_data, + tng_close_file_flag close_file) { int i, cnt = 0, prev_pos = 0; - struct trg_gen_block *block = trg_data->non_trajectory_blocks; + struct tng_gen_block *block = tng_data->non_trajectory_blocks; - trg_data->input_file_pos = 0; + tng_data->input_file_pos = 0; - if(trg_init_input_file(trg_data, FALSE) != TRG_SUCCESS) + if(tng_init_input_file(tng_data, FALSE) != TRG_SUCCESS) { return(TRG_CRITICAL); } - if(!trg_data->input_file_len) + if(!tng_data->input_file_len) { - fseek(trg_data->input_file, 0, SEEK_END); - trg_data->input_file_len = ftell(trg_data->input_file); - fseek(trg_data->input_file, 0, SEEK_SET); + fseek(tng_data->input_file, 0, SEEK_END); + tng_data->input_file_len = ftell(tng_data->input_file); + fseek(tng_data->input_file, 0, SEEK_SET); } - for(i = trg_data->n_non_trajectory_blocks; i--;) + for(i = tng_data->n_non_trajectory_blocks; i--;) { - trg_destroy_block(block++); + tng_destroy_block(block++); } - trg_data->n_non_trajectory_blocks = 0; + tng_data->n_non_trajectory_blocks = 0; - block = trg_data->non_trajectory_blocks; + block = tng_data->non_trajectory_blocks; - trg_init_block(block); + tng_init_block(block); /* Non trajectory blocks (they come before the trajectory * blocks in the file) */ - while (prev_pos < trg_data->input_file_len && - trg_read_block_header(trg_data, block) != TRG_CRITICAL && + while (prev_pos < tng_data->input_file_len && + tng_read_block_header(tng_data, block) != TRG_CRITICAL && block->id != -1 && block->id != TRG_TRAJECTORY_FRAME_SET && - trg_data->n_non_trajectory_blocks < 32) + tng_data->n_non_trajectory_blocks < 32) { // printf("Reading block header %d: %s\n", (int)block->id, block->name); - if(trg_read_next_block(trg_data, block, + if(tng_read_next_block(tng_data, block, TRG_KEEP_FILE_OPEN) == TRG_SUCCESS) { // printf("Read block %s\n", block->name); block++; cnt++; - trg_data->n_non_trajectory_blocks++; - if(trg_init_block(block) != TRG_SUCCESS) + tng_data->n_non_trajectory_blocks++; + if(tng_init_block(block) != TRG_SUCCESS) { return(TRG_CRITICAL); } } else { - trg_destroy_block(block); + tng_destroy_block(block); } - prev_pos = ftell(trg_data->input_file); + prev_pos = ftell(tng_data->input_file); } /* Go back if a trajectory block was encountered */ if(block->id == TRG_TRAJECTORY_FRAME_SET) { - trg_destroy_block(block); - fseek(trg_data->input_file, prev_pos, SEEK_SET); + tng_destroy_block(block); + fseek(tng_data->input_file, prev_pos, SEEK_SET); } if(close_file) { - trg_data->input_file_pos=ftell(trg_data->input_file); - fclose(trg_data->input_file); - trg_data->input_file = 0; + tng_data->input_file_pos=ftell(tng_data->input_file); + fclose(tng_data->input_file); + tng_data->input_file = 0; } return(TRG_SUCCESS); } -trg_function_status trg_write_file_headers(struct trg_trajectory *trg_data, - trg_close_file_flag close_file) +tng_function_status tng_write_file_headers(struct tng_trajectory *tng_data, + tng_close_file_flag close_file) { int i; - struct trg_gen_block *block, data_block; + struct tng_gen_block *block, data_block; - trg_data->output_file_pos = 0; + tng_data->output_file_pos = 0; - if(trg_init_output_file(trg_data, TRUE) != TRG_SUCCESS) + if(tng_init_output_file(tng_data, TRUE) != TRG_SUCCESS) { return(TRG_CRITICAL); } - for(i=0; i<trg_data->n_non_trajectory_blocks; ++i) + for(i=0; i<tng_data->n_non_trajectory_blocks; ++i) { - block = &trg_data->non_trajectory_blocks[i]; + block = &tng_data->non_trajectory_blocks[i]; if(block->id == TRG_GENERAL_INFO) { - if(trg_write_general_info_block(trg_data, block, TRG_NORMAL_WRITE) + if(tng_write_general_info_block(tng_data, block, TRG_NORMAL_WRITE) != TRG_SUCCESS) { printf("Error writing general info block of file %s. %s: %d\n", - trg_data->input_file_path, __FILE__, __LINE__); + tng_data->input_file_path, __FILE__, __LINE__); return(TRG_CRITICAL); } break; } } - for(i=0; i<trg_data->n_non_trajectory_blocks; ++i) + for(i=0; i<tng_data->n_non_trajectory_blocks; ++i) { - block = &trg_data->non_trajectory_blocks[i]; + block = &tng_data->non_trajectory_blocks[i]; if(block->id == TRG_MOLECULES) { - if(trg_write_molecules_block(trg_data, block, TRG_NORMAL_WRITE) + if(tng_write_molecules_block(tng_data, block, TRG_NORMAL_WRITE) != TRG_SUCCESS) { printf("Error writing atom names block of file %s. %s: %d\n", - trg_data->input_file_path, __FILE__, __LINE__); + tng_data->input_file_path, __FILE__, __LINE__); return(TRG_CRITICAL); } break; @@ -6045,58 +6045,58 @@ trg_function_status trg_write_file_headers(struct trg_trajectory *trg_data, /* FIXME: Currently writing non-trajectory data blocks here. * Should perhaps be moved. */ - trg_init_block(&data_block); - for(i = 0; i < trg_data->n_data_blocks; i++) + tng_init_block(&data_block); + for(i = 0; i < tng_data->n_data_blocks; i++) { - data_block.id = trg_data->non_tr_data[i].block_id; - trg_write_data_block(trg_data, &data_block, + data_block.id = tng_data->non_tr_data[i].block_id; + tng_write_data_block(tng_data, &data_block, i, TRG_NORMAL_WRITE); } - for(i = 0; i < trg_data->n_particle_data_blocks; i++) + for(i = 0; i < tng_data->n_particle_data_blocks; i++) { - data_block.id = trg_data->non_tr_particle_data[i].block_id; - trg_write_particle_data_block(trg_data, &data_block, + data_block.id = tng_data->non_tr_particle_data[i].block_id; + tng_write_particle_data_block(tng_data, &data_block, i, 0, TRG_NORMAL_WRITE); } - trg_destroy_block(&data_block); + tng_destroy_block(&data_block); if(close_file) { - trg_data->output_file_pos=ftell(trg_data->output_file); - fclose(trg_data->output_file); - trg_data->output_file = 0; + tng_data->output_file_pos=ftell(tng_data->output_file); + fclose(tng_data->output_file); + tng_data->output_file = 0; } return(TRG_SUCCESS); } -trg_function_status trg_read_next_block(struct trg_trajectory *trg_data, - struct trg_gen_block *block, - trg_close_file_flag close_file) +tng_function_status tng_read_next_block(struct tng_trajectory *tng_data, + struct tng_gen_block *block, + tng_close_file_flag close_file) { switch(block->id) { case TRG_TRAJECTORY_FRAME_SET: - return(trg_read_frame_set_block(trg_data, block)); + return(tng_read_frame_set_block(tng_data, block)); case TRG_BLOCK_TABLE_OF_CONTENTS: - return(trg_read_trajectory_toc_block(trg_data, block)); + return(tng_read_trajectory_toc_block(tng_data, block)); case TRG_PARTICLE_MAPPING: - return(trg_read_trajectory_mapping_block(trg_data, block)); + return(tng_read_trajectory_mapping_block(tng_data, block)); case TRG_GENERAL_INFO: - return(trg_read_general_info_block(trg_data, block)); + return(tng_read_general_info_block(tng_data, block)); case TRG_MOLECULES: - return(trg_read_molecules_block(trg_data, block)); + return(tng_read_molecules_block(tng_data, block)); default: if(block->id >= TRG_TRAJ_BOX_SHAPE) { - return(trg_read_data_block_contents(trg_data, block)); + return(tng_read_data_block_contents(tng_data, block)); } else { /* Skip to the next block */ - fseek(trg_data->input_file, block->block_contents_size, SEEK_CUR); + fseek(tng_data->input_file, block->block_contents_size, SEEK_CUR); return(TRG_FAILURE); } } @@ -6104,32 +6104,32 @@ trg_function_status trg_read_next_block(struct trg_trajectory *trg_data, /* FIXME: Never reached. */ if(close_file) { - trg_data->input_file_pos=ftell(trg_data->input_file); - fclose(trg_data->input_file); - trg_data->input_file = 0; + tng_data->input_file_pos=ftell(tng_data->input_file); + fclose(tng_data->input_file); + tng_data->input_file = 0; } } -// trg_function_status trg_write_block(struct trg_trajectory *trg_data, -// struct trg_gen_block *block, -// trg_close_file_flag close_file) +// tng_function_status tng_write_block(struct tng_trajectory *tng_data, +// struct tng_gen_block *block, +// tng_close_file_flag close_file) // { -// if(trg_data->output_file) +// if(tng_data->output_file) // { -// trg_data->output_file_pos = ftell(trg_data->output_file); +// tng_data->output_file_pos = ftell(tng_data->output_file); // } // // switch(block->id) // { // case TRG_TRAJECTORY_FRAME_SET: -// return(trg_write_frame_set_block(trg_data, block, TRG_NORMAL_WRITE)); +// return(tng_write_frame_set_block(tng_data, block, TRG_NORMAL_WRITE)); // break; // case TRG_BLOCK_TABLE_OF_CONTENTS: -// return(trg_write_trajectory_toc_block(trg_data, block, +// return(tng_write_trajectory_toc_block(tng_data, block, // TRG_NORMAL_WRITE)); // break; // case TRG_PARTICLE_MAPPING: -// return(trg_write_trajectory_mapping_block(trg_data, block, +// return(tng_write_trajectory_mapping_block(tng_data, block, // TRG_NORMAL_WRITE)); // break; // case TRG_TRAJ_POSITIONS: @@ -6141,10 +6141,10 @@ trg_function_status trg_read_next_block(struct trg_trajectory *trg_data, // case TRG_TRAJ_BOX_SHAPE: // break; // case TRG_GENERAL_INFO: -// return(trg_write_general_info_block(trg_data, block, +// return(tng_write_general_info_block(tng_data, block, // TRG_NORMAL_WRITE)); // case TRG_MOLECULES: -// return(trg_write_molecules_block(trg_data, block, +// return(tng_write_molecules_block(tng_data, block, // TRG_NORMAL_WRITE)); // default: // if(block->id > TRG_TRAJ_FORCES) @@ -6161,32 +6161,32 @@ trg_function_status trg_read_next_block(struct trg_trajectory *trg_data, // /* FIXME: Never reached. */ // if(close_file) // { -// fclose(trg_data->output_file); -// trg_data->output_file = 0; +// fclose(tng_data->output_file); +// tng_data->output_file = 0; // } // // return(TRG_SUCCESS); // } -trg_function_status trg_read_next_frame_set(struct trg_trajectory *trg_data, - trg_close_file_flag close_file) +tng_function_status tng_read_next_frame_set(struct tng_trajectory *tng_data, + tng_close_file_flag close_file) { long int file_pos; - struct trg_gen_block block; - trg_function_status stat = TRG_SUCCESS; + struct tng_gen_block block; + tng_function_status stat = TRG_SUCCESS; - if(trg_init_input_file(trg_data, FALSE) != TRG_SUCCESS) + if(tng_init_input_file(tng_data, FALSE) != TRG_SUCCESS) { return(TRG_CRITICAL); } - trg_init_block(&block); + tng_init_block(&block); - file_pos = trg_data->current_trajectory_frame_set.next_frame_set_file_pos; + file_pos = tng_data->current_trajectory_frame_set.next_frame_set_file_pos; if(file_pos > 0) { - fseek(trg_data->input_file, + fseek(tng_data->input_file, file_pos, SEEK_SET); } @@ -6195,40 +6195,40 @@ trg_function_status trg_read_next_frame_set(struct trg_trajectory *trg_data, return(TRG_CRITICAL); } - if(!trg_data->input_file_len) + if(!tng_data->input_file_len) { - fseek(trg_data->input_file, 0, SEEK_END); - trg_data->input_file_len = ftell(trg_data->input_file); - fseek(trg_data->input_file, file_pos, SEEK_SET); + fseek(tng_data->input_file, 0, SEEK_END); + tng_data->input_file_len = ftell(tng_data->input_file); + fseek(tng_data->input_file, file_pos, SEEK_SET); } - stat = trg_read_block_header(trg_data, &block); + stat = tng_read_block_header(tng_data, &block); if(stat == TRG_CRITICAL || block.id != TRG_TRAJECTORY_FRAME_SET) { return(TRG_CRITICAL); } - trg_data->current_trajectory_frame_set_input_file_pos = file_pos; + tng_data->current_trajectory_frame_set_input_file_pos = file_pos; - if(trg_read_next_block(trg_data, &block, + if(tng_read_next_block(tng_data, &block, TRG_KEEP_FILE_OPEN) == TRG_SUCCESS) { - file_pos = ftell(trg_data->input_file); + file_pos = ftell(tng_data->input_file); /* Read all blocks until next frame set block */ - stat = trg_read_block_header(trg_data, &block); - while(file_pos < trg_data->input_file_len && + stat = tng_read_block_header(tng_data, &block); + while(file_pos < tng_data->input_file_len && stat != TRG_CRITICAL && block.id != TRG_TRAJECTORY_FRAME_SET) { - stat = trg_read_next_block(trg_data, &block, + stat = tng_read_next_block(tng_data, &block, TRG_KEEP_FILE_OPEN) == TRG_SUCCESS; if(stat != TRG_CRITICAL) { - file_pos = ftell(trg_data->input_file); - if(file_pos < trg_data->input_file_len) + file_pos = ftell(tng_data->input_file); + if(file_pos < tng_data->input_file_len) { - stat = trg_read_block_header(trg_data, &block); + stat = tng_read_block_header(tng_data, &block); } } } @@ -6239,59 +6239,59 @@ trg_function_status trg_read_next_frame_set(struct trg_trajectory *trg_data, if(block.id == TRG_TRAJECTORY_FRAME_SET) { - fseek(trg_data->input_file, file_pos, SEEK_SET); + fseek(tng_data->input_file, file_pos, SEEK_SET); } } - trg_data->input_file_pos=ftell(trg_data->input_file); + tng_data->input_file_pos=ftell(tng_data->input_file); - trg_destroy_block(&block); + tng_destroy_block(&block); if(close_file) { - fclose(trg_data->input_file); - trg_data->input_file = 0; + fclose(tng_data->input_file); + tng_data->input_file = 0; } return(TRG_SUCCESS); } -trg_function_status trg_write_frame_set(struct trg_trajectory *trg_data, - trg_close_file_flag close_file) +tng_function_status tng_write_frame_set(struct tng_trajectory *tng_data, + tng_close_file_flag close_file) { int i, j; - struct trg_gen_block block; - struct trg_trajectory_frame_set *frame_set = - &trg_data->current_trajectory_frame_set; + struct tng_gen_block block; + struct tng_trajectory_frame_set *frame_set = + &tng_data->current_trajectory_frame_set; - trg_function_status stat; + tng_function_status stat; - if(trg_data->output_file) + if(tng_data->output_file) { - trg_data->current_trajectory_frame_set_output_file_pos = - ftell(trg_data->output_file); + tng_data->current_trajectory_frame_set_output_file_pos = + ftell(tng_data->output_file); } else { - trg_data->current_trajectory_frame_set_output_file_pos = - trg_data->output_file_pos; + tng_data->current_trajectory_frame_set_output_file_pos = + tng_data->output_file_pos; } - trg_init_block(&block); + tng_init_block(&block); block.id = TRG_TRAJECTORY_FRAME_SET; - trg_write_frame_set_block(trg_data, &block, TRG_NORMAL_WRITE); + tng_write_frame_set_block(tng_data, &block, TRG_NORMAL_WRITE); if(frame_set->contents.n_blocks > 0) { block.id = TRG_BLOCK_TABLE_OF_CONTENTS; - trg_write_trajectory_toc_block(trg_data, &block, TRG_NORMAL_WRITE); + tng_write_trajectory_toc_block(tng_data, &block, TRG_NORMAL_WRITE); } for(i = 0; i<frame_set->n_data_blocks; i++) { block.id = frame_set->tr_data[i].block_id; - trg_write_data_block(trg_data, &block, i, TRG_NORMAL_WRITE); + tng_write_data_block(tng_data, &block, i, TRG_NORMAL_WRITE); } if(frame_set->n_mapping_blocks) { @@ -6300,12 +6300,12 @@ trg_function_status trg_write_frame_set(struct trg_trajectory *trg_data, block.id = TRG_PARTICLE_MAPPING; if(frame_set->mappings[i].n_particles > 0) { - trg_write_trajectory_mapping_block(trg_data, &block, i, + tng_write_trajectory_mapping_block(tng_data, &block, i, TRG_NORMAL_WRITE); for(j = 0; j<frame_set->n_particle_data_blocks; j++) { block.id = frame_set->tr_particle_data[i].block_id; - trg_write_particle_data_block(trg_data, &block, + tng_write_particle_data_block(tng_data, &block, j, &frame_set->mappings[i], TRG_NORMAL_WRITE); } @@ -6317,59 +6317,59 @@ trg_function_status trg_write_frame_set(struct trg_trajectory *trg_data, for(i = 0; i<frame_set->n_particle_data_blocks; i++) { block.id = frame_set->tr_particle_data[i].block_id; - trg_write_particle_data_block(trg_data, &block, + tng_write_particle_data_block(tng_data, &block, i, 0, TRG_NORMAL_WRITE); } } - trg_data->output_file_pos = ftell(trg_data->output_file); + tng_data->output_file_pos = ftell(tng_data->output_file); - stat = trg_update_header_pointers(trg_data); + stat = tng_update_header_pointers(tng_data); if(stat == TRG_SUCCESS) { - stat = trg_update_frame_set_pointers(trg_data); + stat = tng_update_frame_set_pointers(tng_data); } - trg_destroy_block(&block); + tng_destroy_block(&block); if(close_file) { - fclose(trg_data->input_file); - trg_data->input_file = 0; + fclose(tng_data->input_file); + tng_data->input_file = 0; } return(stat); } -trg_function_status trg_new_frame_set(struct trg_trajectory *trg_data, +tng_function_status tng_new_frame_set(struct tng_trajectory *tng_data, const int64_t first_frame, const int64_t n_frames) { int i; - struct trg_gen_block block; - struct trg_trajectory_frame_set *frame_set; - struct trg_particle_mapping *mapping; - FILE *temp = trg_data->input_file; + struct tng_gen_block block; + struct tng_trajectory_frame_set *frame_set; + struct tng_particle_mapping *mapping; + FILE *temp = tng_data->input_file; int64_t curr_pos; - frame_set = &trg_data->current_trajectory_frame_set; + frame_set = &tng_data->current_trajectory_frame_set; - if(trg_data->n_trajectory_frame_sets) + if(tng_data->n_trajectory_frame_sets) { frame_set->prev_frame_set_file_pos = - trg_data->current_trajectory_frame_set_output_file_pos; + tng_data->current_trajectory_frame_set_output_file_pos; } - if(trg_data->output_file) + if(tng_data->output_file) { - trg_data->current_trajectory_frame_set_output_file_pos = - ftell(trg_data->output_file); + tng_data->current_trajectory_frame_set_output_file_pos = + ftell(tng_data->output_file); } else { - trg_data->current_trajectory_frame_set_output_file_pos = - trg_data->output_file_pos; + tng_data->current_trajectory_frame_set_output_file_pos = + tng_data->output_file_pos; } if(frame_set->n_mapping_blocks && frame_set->mappings) @@ -6387,55 +6387,55 @@ trg_function_status trg_new_frame_set(struct trg_trajectory *trg_data, frame_set->n_mapping_blocks = 0; } - trg_data->n_trajectory_frame_sets++; + tng_data->n_trajectory_frame_sets++; /* Set the long range pointers */ - if(trg_data->n_trajectory_frame_sets == trg_data->stride_length + 1) + if(tng_data->n_trajectory_frame_sets == tng_data->stride_length + 1) { frame_set->long_stride_prev_frame_set_file_pos = - trg_data->first_trajectory_frame_set_output_file_pos; + tng_data->first_trajectory_frame_set_output_file_pos; } - else if(trg_data->n_trajectory_frame_sets > trg_data->stride_length + 1) + else if(tng_data->n_trajectory_frame_sets > tng_data->stride_length + 1) { /* FIXME: Currently only working if the previous frame set has its * long stride pointer already set. This might need some fixing. */ if(frame_set->long_stride_prev_frame_set_file_pos != -1 && frame_set->long_stride_prev_frame_set_file_pos != 0) { - trg_init_block(&block); - trg_data->input_file = trg_data->output_file; + tng_init_block(&block); + tng_data->input_file = tng_data->output_file; - curr_pos = ftell(trg_data->output_file); - fseek(trg_data->output_file, + curr_pos = ftell(tng_data->output_file); + fseek(tng_data->output_file, frame_set->long_stride_prev_frame_set_file_pos, SEEK_SET); - if(trg_read_block_header(trg_data, &block) != TRG_SUCCESS) + if(tng_read_block_header(tng_data, &block) != TRG_SUCCESS) { printf("Cannot read frame header. %s: %d\n", __FILE__, __LINE__); - trg_destroy_block(&block); - trg_data->input_file = temp; + tng_destroy_block(&block); + tng_data->input_file = temp; return(TRG_CRITICAL); } /* Read the next frame set from the previous frame set and one * long stride step back */ - fseek(trg_data->output_file, block.block_contents_size - 4 * + fseek(tng_data->output_file, block.block_contents_size - 4 * sizeof(int64_t), SEEK_CUR); if(fread(&frame_set->long_stride_prev_frame_set_file_pos, sizeof(frame_set->long_stride_prev_frame_set_file_pos), - 1, trg_data->output_file) == 0) + 1, tng_data->output_file) == 0) { printf("Cannot read block. %s: %d\n", __FILE__, __LINE__); - trg_destroy_block(&block); - trg_data->input_file = temp; + tng_destroy_block(&block); + tng_data->input_file = temp; return(TRG_CRITICAL); } - if(trg_data->endianness_64 != TRG_BIG_ENDIAN_64) + if(tng_data->endianness_64 != TRG_BIG_ENDIAN_64) { - if(trg_swap_byte_order_64(trg_data, + if(tng_swap_byte_order_64(tng_data, &frame_set-> long_stride_prev_frame_set_file_pos) != TRG_SUCCESS) @@ -6445,9 +6445,9 @@ trg_function_status trg_new_frame_set(struct trg_trajectory *trg_data, } } - trg_destroy_block(&block); - trg_data->input_file = temp; - fseek(trg_data->output_file, curr_pos, SEEK_SET); + tng_destroy_block(&block); + tng_data->input_file = temp; + fseek(tng_data->output_file, curr_pos, SEEK_SET); } } @@ -6456,28 +6456,28 @@ trg_function_status trg_new_frame_set(struct trg_trajectory *trg_data, // frame_set->n_particle_data_blocks = 0; // frame_set->n_data_blocks = 0; - if(trg_data->first_trajectory_frame_set_output_file_pos == -1 || - trg_data->first_trajectory_frame_set_output_file_pos == 0) + if(tng_data->first_trajectory_frame_set_output_file_pos == -1 || + tng_data->first_trajectory_frame_set_output_file_pos == 0) { - trg_data->first_trajectory_frame_set_output_file_pos = - trg_data->current_trajectory_frame_set_output_file_pos; + tng_data->first_trajectory_frame_set_output_file_pos = + tng_data->current_trajectory_frame_set_output_file_pos; } /* FIXME: Should check the frame number instead of the file_pos, * in case frame sets are not in order */ - if(trg_data->last_trajectory_frame_set_output_file_pos == -1 || - trg_data->last_trajectory_frame_set_output_file_pos == 0 || - trg_data->last_trajectory_frame_set_output_file_pos < - trg_data->current_trajectory_frame_set_output_file_pos) + if(tng_data->last_trajectory_frame_set_output_file_pos == -1 || + tng_data->last_trajectory_frame_set_output_file_pos == 0 || + tng_data->last_trajectory_frame_set_output_file_pos < + tng_data->current_trajectory_frame_set_output_file_pos) { - trg_data->last_trajectory_frame_set_output_file_pos = - trg_data->current_trajectory_frame_set_output_file_pos; + tng_data->last_trajectory_frame_set_output_file_pos = + tng_data->current_trajectory_frame_set_output_file_pos; } return(TRG_SUCCESS); } /* UNTESTED */ -trg_function_status trg_add_data_block(struct trg_trajectory *trg_data, +tng_function_status tng_add_data_block(struct tng_trajectory *tng_data, const int64_t id, const char *block_name, const char datatype, @@ -6488,14 +6488,14 @@ trg_function_status trg_add_data_block(struct trg_trajectory *trg_data, void *new_data) { int i, j, block_index, size, len; - struct trg_trajectory_frame_set *frame_set; - struct trg_data *data; + struct tng_trajectory_frame_set *frame_set; + struct tng_data *data; void *orig; - trg_block_type block_type_flag; + tng_block_type block_type_flag; - frame_set = &trg_data->current_trajectory_frame_set; + frame_set = &tng_data->current_trajectory_frame_set; - if(trg_data->current_trajectory_frame_set_output_file_pos > 0) + if(tng_data->current_trajectory_frame_set_output_file_pos > 0) { block_type_flag = TRG_TRAJECTORY_BLOCK; } @@ -6520,9 +6520,9 @@ trg_function_status trg_add_data_block(struct trg_trajectory *trg_data, } else { - for(i = trg_data->n_data_blocks; i-- ;) + for(i = tng_data->n_data_blocks; i-- ;) { - data = &trg_data->non_tr_data[i]; + data = &tng_data->non_tr_data[i]; if(data->block_id == id) { block_index = i; @@ -6534,7 +6534,7 @@ trg_function_status trg_add_data_block(struct trg_trajectory *trg_data, /* Otherwise create a data block */ if(block_index == -1) { - if(trg_create_data_block(trg_data, block_type_flag) != + if(tng_create_data_block(tng_data, block_type_flag) != TRG_SUCCESS) { printf("Cannot create data block. %s: %d\n", __FILE__, __LINE__); @@ -6546,7 +6546,7 @@ trg_function_status trg_add_data_block(struct trg_trajectory *trg_data, } else { - data = &trg_data->non_tr_data[trg_data->n_data_blocks - 1]; + data = &tng_data->non_tr_data[tng_data->n_data_blocks - 1]; } data->block_id = id; @@ -6572,7 +6572,7 @@ trg_function_status trg_add_data_block(struct trg_trajectory *trg_data, if(!data->values || data->n_frames != n_frames || data->n_values_per_frame != n_values_per_frame) { - if(trg_allocate_data_mem(trg_data, data, n_frames, + if(tng_allocate_data_mem(tng_data, data, n_frames, n_values_per_frame) != TRG_SUCCESS) { @@ -6651,7 +6651,7 @@ trg_function_status trg_add_data_block(struct trg_trajectory *trg_data, } -trg_function_status trg_add_particle_data_block(struct trg_trajectory *trg_data, +tng_function_status tng_add_particle_data_block(struct tng_trajectory *tng_data, const int64_t id, const char *block_name, const char datatype, @@ -6665,14 +6665,14 @@ trg_function_status trg_add_particle_data_block(struct trg_trajectory *trg_data, { int i, j, k, block_index, size, len; int64_t tot_n_particles; - struct trg_trajectory_frame_set *frame_set; - struct trg_particle_data *data; + struct tng_trajectory_frame_set *frame_set; + struct tng_particle_data *data; void *orig; - trg_block_type block_type_flag; + tng_block_type block_type_flag; - frame_set = &trg_data->current_trajectory_frame_set; + frame_set = &tng_data->current_trajectory_frame_set; - if(trg_data->current_trajectory_frame_set_output_file_pos > 0) + if(tng_data->current_trajectory_frame_set_output_file_pos > 0) { block_type_flag = TRG_TRAJECTORY_BLOCK; } @@ -6697,9 +6697,9 @@ trg_function_status trg_add_particle_data_block(struct trg_trajectory *trg_data, } else { - for(i = trg_data->n_particle_data_blocks; i-- ;) + for(i = tng_data->n_particle_data_blocks; i-- ;) { - data = &trg_data->non_tr_particle_data[i]; + data = &tng_data->non_tr_particle_data[i]; if(data->block_id == id) { block_index = i; @@ -6711,7 +6711,7 @@ trg_function_status trg_add_particle_data_block(struct trg_trajectory *trg_data, /* Otherwise create a data block */ if(block_index == -1) { - if(trg_create_particle_data_block(trg_data, block_type_flag) != + if(tng_create_particle_data_block(tng_data, block_type_flag) != TRG_SUCCESS) { printf("Cannot create particle data block. %s: %d\n", @@ -6725,7 +6725,7 @@ trg_function_status trg_add_particle_data_block(struct trg_trajectory *trg_data, } else { - data = &trg_data->non_tr_particle_data[trg_data-> + data = &tng_data->non_tr_particle_data[tng_data-> n_particle_data_blocks - 1]; } data->block_id = id; @@ -6748,20 +6748,20 @@ trg_function_status trg_add_particle_data_block(struct trg_trajectory *trg_data, data->codec_id = codec_id; } - if(block_type_flag == TRG_TRAJECTORY_BLOCK && trg_data->var_num_atoms_flag) + if(block_type_flag == TRG_TRAJECTORY_BLOCK && tng_data->var_num_atoms_flag) { tot_n_particles = frame_set->n_particles; } else { - tot_n_particles = trg_data->n_particles; + tot_n_particles = tng_data->n_particles; } /* Allocate memory */ if(!data->values || data->n_frames != n_frames || data->n_values_per_frame != n_values_per_frame) { - if(trg_allocate_particle_data_mem(trg_data, data, n_frames, + if(tng_allocate_particle_data_mem(tng_data, data, n_frames, tot_n_particles, n_values_per_frame) != TRG_SUCCESS) @@ -6844,84 +6844,84 @@ trg_function_status trg_add_particle_data_block(struct trg_trajectory *trg_data, } -trg_function_status trg_read_next_traj_block(struct trg_trajectory *trg_data, - trg_close_file_flag close_file) +tng_function_status tng_read_next_traj_block(struct tng_trajectory *tng_data, + tng_close_file_flag close_file) { /* STUB */ return(TRG_SUCCESS); } -trg_function_status trg_write_next_traj_block(struct trg_trajectory *trg_data, - trg_close_file_flag close_file) +tng_function_status tng_write_next_traj_block(struct tng_trajectory *tng_data, + tng_close_file_flag close_file) { /* STUB */ return(TRG_SUCCESS); } -trg_function_status trg_read_traj_block(struct trg_trajectory *trg_data, +tng_function_status tng_read_traj_block(struct tng_trajectory *tng_data, int64_t block_id, - trg_close_file_flag close_file) + tng_close_file_flag close_file) { /* STUB */ return(TRG_SUCCESS); } -trg_function_status trg_write_traj_block(struct trg_trajectory *trg_data, +tng_function_status tng_write_traj_block(struct tng_trajectory *tng_data, int64_t block_id, - trg_close_file_flag close_file) + tng_close_file_flag close_file) { /* STUB */ return(TRG_SUCCESS); } -trg_function_status trg_read_frame_nr(struct trg_trajectory *trg_data, +tng_function_status tng_read_frame_nr(struct tng_trajectory *tng_data, int64_t frame_nr, - trg_close_file_flag close_file) + tng_close_file_flag close_file) { /* STUB */ return(TRG_SUCCESS); } -trg_function_status trg_write_frame_nr(struct trg_trajectory *trg_data, +tng_function_status tng_write_frame_nr(struct tng_trajectory *tng_data, int64_t frame_nr, - trg_close_file_flag close_file) + tng_close_file_flag close_file) { /* STUB */ return(TRG_SUCCESS); } -trg_function_status trg_read_frame_nrs(struct trg_trajectory *trg_data, +tng_function_status tng_read_frame_nrs(struct tng_trajectory *tng_data, int64_t start_frame_nr, int64_t end_frame_nr, - trg_close_file_flag close_file) + tng_close_file_flag close_file) { /* STUB */ return(TRG_SUCCESS); } -trg_function_status trg_write_frame_nrs(struct trg_trajectory *trg_data, +tng_function_status tng_write_frame_nrs(struct tng_trajectory *tng_data, int64_t start_frame_nr, int64_t end_frame_nr, - trg_close_file_flag close_file) + tng_close_file_flag close_file) { /* STUB */ return(TRG_SUCCESS); } -trg_function_status trg_read_frame_set_nr(struct trg_trajectory *trg_data, +tng_function_status tng_read_frame_set_nr(struct tng_trajectory *tng_data, int64_t frame_set_nr) { return(TRG_SUCCESS); } -trg_function_status trg_get_time_str(struct trg_trajectory *trg_data, +tng_function_status tng_get_time_str(struct tng_trajectory *tng_data, char *time) { struct tm *time_data; time_t secs; - secs = trg_data->time; + secs = tng_data->time; time_data = localtime(&secs); // Returns a statically allocated variable. snprintf(time, TRG_MAX_DATE_STR_LEN, diff --git a/src/lib/trg_io.h b/src/lib/tng_io.h index d321e6e..2c79c66 100644 --- a/src/lib/trg_io.h +++ b/src/lib/tng_io.h @@ -22,13 +22,13 @@ typedef enum {TRG_BIG_ENDIAN_32, TRG_LITTLE_ENDIAN_32, - TRG_BYTE_PAIR_SWAP_32} trg_endianness_32; + TRG_BYTE_PAIR_SWAP_32} tng_endianness_32; typedef enum {TRG_BIG_ENDIAN_64, TRG_LITTLE_ENDIAN_64, TRG_QUAD_SWAP_64, TRG_BYTE_PAIR_SWAP_64, - TRG_BYTE_SWAP_64} trg_endianness_64; + TRG_BYTE_SWAP_64} tng_endianness_64; #define min(a,b) \ @@ -41,7 +41,7 @@ typedef enum {TRG_BIG_ENDIAN_64, __typeof__ (b) _b = (b); \ _a > _b ? _a : _b; }) -typedef enum {TRG_NON_TRAJECTORY_BLOCK, TRG_TRAJECTORY_BLOCK} trg_block_type; +typedef enum {TRG_NON_TRAJECTORY_BLOCK, TRG_TRAJECTORY_BLOCK} tng_block_type; typedef enum {TRG_ENDIANNESS_AND_STRING_LENGTH, TRG_GENERAL_INFO, @@ -49,36 +49,36 @@ typedef enum {TRG_ENDIANNESS_AND_STRING_LENGTH, TRG_TRAJECTORY_IDS_AND_NAMES, TRG_TRAJECTORY_FRAME_SET, TRG_BLOCK_TABLE_OF_CONTENTS, - TRG_PARTICLE_MAPPING} trg_non_trajectory_block_ids; + TRG_PARTICLE_MAPPING} tng_non_trajectory_block_ids; typedef enum {TRG_TRAJ_BOX_SHAPE = 10000, TRG_TRAJ_POSITIONS, TRG_TRAJ_VELOCITIES, - TRG_TRAJ_FORCES} trg_trajectory_block_ids; + TRG_TRAJ_FORCES} tng_trajectory_block_ids; typedef enum {TRG_NON_PARTICLE_BLOCK_DATA, - TRG_PARTICLE_BLOCK_DATA} trg_particle_block_data; + TRG_PARTICLE_BLOCK_DATA} tng_particle_block_data; /*typedef enum {TRG_NO_HASH, TRG_OTHER_HASH, TRG_MD5_HASH, TRG_MD6_HASH, TRG_SHA0_HASH, TRG_SHA1_HASH, - TRG_SHA256_HASH, TRG_SHA512_HASH} trg_hash_type;*/ + TRG_SHA256_HASH, TRG_SHA512_HASH} tng_hash_type;*/ -typedef enum {FALSE, TRUE} trg_bool; +typedef enum {FALSE, TRUE} tng_bool; -typedef enum {TRG_KEEP_FILE_OPEN, TRG_CLOSE_FILE} trg_close_file_flag; +typedef enum {TRG_KEEP_FILE_OPEN, TRG_CLOSE_FILE} tng_close_file_flag; -typedef enum {TRG_CONSTANT_N_ATOMS, TRG_VARIABLE_N_ATOMS} trg_variable_n_atoms_flag; +typedef enum {TRG_CONSTANT_N_ATOMS, TRG_VARIABLE_N_ATOMS} tng_variable_n_atoms_flag; -typedef enum {TRG_SUCCESS, TRG_FAILURE, TRG_CRITICAL} trg_function_status; +typedef enum {TRG_SUCCESS, TRG_FAILURE, TRG_CRITICAL} tng_function_status; typedef enum {TRG_NORMAL_WRITE, TRG_COPY_EXISTING} write_mode; typedef enum {TRG_CHAR_DATA, TRG_INT_DATA, TRG_FLOAT_DATA, - TRG_DOUBLE_DATA} trg_data_type; + TRG_DOUBLE_DATA} tng_data_type; @@ -87,35 +87,35 @@ extern "C" { #endif -struct trg_bond { +struct tng_bond { int64_t from_atom_id; /* One of the atoms of the bond */ int64_t to_atom_id; /* The other atom of the bond */ }; -struct trg_atom { - struct trg_residue *residue; /* The molecule containing this atom */ +struct tng_atom { + struct tng_residue *residue; /* The molecule containing this atom */ int64_t id; /* A unique (per molecule) ID number of the atom */ char *atom_type; /* The atom_type (depending on the forcefield) */ char *name; /* The name of the atom */ }; -struct trg_residue { - struct trg_chain *chain; /* The chain containing this residue */ +struct tng_residue { + struct tng_chain *chain; /* The chain containing this residue */ int64_t id; /* A unique (per chain) ID number of the residue */ char *name; /* The name of the residue */ int64_t n_atoms; /* The number of atoms in the residue */ - struct trg_atom *atoms; /* A list of atoms in the residue */ + struct tng_atom *atoms; /* A list of atoms in the residue */ }; -struct trg_chain { - struct trg_molecule *molecule; /* The molecule containing this chain */ +struct tng_chain { + struct tng_molecule *molecule; /* The molecule containing this chain */ int64_t id; /* A unique (per molecule) ID number of the chain */ char *name; /* The name of the chain */ int64_t n_residues; /* The number of residues in the chain */ - struct trg_residue *residues; /* A list of residues in the chain */ + struct tng_residue *residues; /* A list of residues in the chain */ }; -struct trg_molecule { +struct tng_molecule { int64_t id; /* A unique ID number of the molecule */ int64_t quaternary_str; /* Quaternary structure of the molecule. 1 => monomeric @@ -129,13 +129,13 @@ struct trg_molecule { If the bonds are not specified this value can be 0. */ char *name; /* The name of the molecule */ - struct trg_chain *chains; /* A list of chains in the molecule */ - struct trg_residue *residues; /* A list of residues in the molecule */ - struct trg_atom *atoms; /* A list of the atoms in the molecule */ - struct trg_bond *bonds; /* A list of the bonds in the molecule */ + struct tng_chain *chains; /* A list of chains in the molecule */ + struct tng_residue *residues; /* A list of residues in the molecule */ + struct tng_atom *atoms; /* A list of the atoms in the molecule */ + struct tng_bond *bonds; /* A list of the bonds in the molecule */ }; -struct trg_gen_block { +struct tng_gen_block { int64_t header_contents_size; /* The size of the block header in bytes */ int64_t block_contents_size; /* The size of the block contents in bytes */ int64_t id; /* The ID of the block to determine its type */ @@ -146,13 +146,13 @@ struct trg_gen_block { char *block_contents; /* The full block contents */ }; -struct trg_frame_set_toc { +struct tng_frame_set_toc { int64_t n_blocks; /* The number of blocks listed in this table of contents */ char **block_names; /* A list of block names */ }; -struct trg_particle_mapping { +struct tng_particle_mapping { int64_t num_first_particle; /* The index number of the first particle in this mapping block */ int64_t n_particles; /* The number of particles list in this @@ -162,11 +162,11 @@ struct trg_particle_mapping { trajectory */ }; -struct trg_trajectory_frame_set { - struct trg_frame_set_toc contents; /* The table of contents of this frame set */ +struct tng_trajectory_frame_set { + struct tng_frame_set_toc contents; /* The table of contents of this frame set */ int64_t n_mapping_blocks; /* The number of different particle mapping blocks present. */ - struct trg_particle_mapping *mappings; /* The atom mappings of this frame set */ + struct tng_particle_mapping *mappings; /* The atom mappings of this frame set */ int64_t first_frame; /* The first frame of this frame set */ int64_t n_frames; /* The number of frames in this frame set */ int64_t *molecule_cnt_list; /* A list of the number of each molecule @@ -186,11 +186,11 @@ struct trg_trajectory_frame_set { /* The data blocks in a frame set are trajectory data blocks */ int n_particle_data_blocks; /* The number of data blocks of particle dependent data */ - struct trg_particle_data *tr_particle_data; /* A list of data blocks + struct tng_particle_data *tr_particle_data; /* A list of data blocks containing particle dependent data */ int n_data_blocks; - struct trg_data *tr_data; + struct tng_data *tr_data; }; /* Data can be either double, float, int or a string */ @@ -201,8 +201,8 @@ union data_values { char *c; }; -/* FIXME: Should there be a pointer to a trg_gen_block from each data block? */ -struct trg_particle_data { +/* FIXME: Should there be a pointer to a tng_gen_block from each data block? */ +struct tng_particle_data { int64_t block_id; /* The block ID of the data block containing this particle data. This is used to determine the @@ -210,7 +210,7 @@ struct trg_particle_data { char *block_name; /* The name of the data block. This is used to determine the kind of data that is stored */ - trg_data_type datatype; /* The type of data stored. */ + tng_data_type datatype; /* The type of data stored. */ int64_t first_frame_with_data; /* The first frame number of the first data point */ int64_t n_frames; /* The number of frames in this @@ -229,12 +229,12 @@ struct trg_particle_data { n_values_per_frame */ }; -struct trg_data { +struct tng_data { int64_t block_id; char *block_name; /* The name of the data block. This is used to determine the kind of data that is stored */ - trg_data_type datatype; /* The type of data stored. */ + tng_data_type datatype; /* The type of data stored. */ int64_t first_frame_with_data; int64_t n_frames; int64_t n_values_per_frame; @@ -248,7 +248,7 @@ struct trg_data { -struct trg_trajectory { +struct tng_trajectory { char *input_file_path; /* The path of the input trajectory file */ FILE *input_file; /* A handle to the input file */ long int input_file_pos; /* The reading position of the file */ @@ -257,9 +257,9 @@ struct trg_trajectory { FILE *output_file; /* A handle to the output file */ long int output_file_pos; /* The writing position of the file */ - trg_endianness_32 endianness_32; /* The endianness of 32 bit values of + tng_endianness_32 endianness_32; /* The endianness of 32 bit values of the current computer */ - trg_endianness_64 endianness_64; /* The endianness of 64 bit values of + tng_endianness_64 endianness_64; /* The endianness of 64 bit values of the current computer */ char *program_name; /* The name of the program producing @@ -285,7 +285,7 @@ struct trg_trajectory { int64_t n_molecules; /* The number of different kinds of molecules in the trajectory */ - struct trg_molecule *molecules; /* A list of molecules in the trajectory */ + struct tng_molecule *molecules; /* A list of molecules in the trajectory */ int64_t *molecule_cnt_list; /* A list of the count of each molecule - if using variable number of particles this will be specified in each frame set */ @@ -295,7 +295,7 @@ struct trg_trajectory { int64_t n_id_name_pairs; /* The number of ID-name pairs */ - struct trg_block_id_name_pair *id_name_pairs; /* A list of ID-name + struct tng_block_id_name_pair *id_name_pairs; /* A list of ID-name pairs */ int64_t first_trajectory_frame_set_input_file_pos; /* The pos in the src @@ -310,7 +310,7 @@ struct trg_trajectory { int64_t last_trajectory_frame_set_output_file_pos; /* The pos in the dest file of the last frame set */ - struct trg_trajectory_frame_set current_trajectory_frame_set; /* The currently + struct tng_trajectory_frame_set current_trajectory_frame_set; /* The currently active frame set */ long int current_trajectory_frame_set_input_file_pos; /* The pos in the src @@ -326,266 +326,266 @@ struct trg_trajectory { in the file */ int64_t n_non_trajectory_blocks; /* The number of non-trajectory blocks in the file */ - struct trg_gen_block non_trajectory_blocks[32]; /* A list of non-trajectory + struct tng_gen_block non_trajectory_blocks[32]; /* A list of non-trajectory blocks */ /* These data blocks are non-trajectory data blocks */ int n_particle_data_blocks; /* The number of non-frame dependent particle dependent data blocks */ - struct trg_particle_data *non_tr_particle_data; /* A list of data blocks containing particle + struct tng_particle_data *non_tr_particle_data; /* A list of data blocks containing particle dependent data */ int n_data_blocks; /* The number of frame and particle independent data blocks */ - struct trg_data *non_tr_data; /* A list of frame and particle indepdendent data blocks */ + struct tng_data *non_tr_data; /* A list of frame and particle indepdendent data blocks */ }; /* Setup a trajectory data container. - *trg_data is a pointer to pre-allocated memory. + *tng_data is a pointer to pre-allocated memory. Returns TRG_SUCCESS (0) if successful, TRG_FAILURE (1) if a minor error has occurred or TRG_CRITICAL (2) if a major error has occured. */ -trg_function_status trg_init_trajectory(struct trg_trajectory *trg_data); +tng_function_status tng_init_trajectory(struct tng_trajectory *tng_data); /* Clean up a trajectory data container. - *trg_data is a pointer to pre-allocated memory containing trajectory data. + *tng_data is a pointer to pre-allocated memory containing trajectory data. All allocated memory in the data structure is freed. Returns TRG_SUCCESS (0) if successful, TRG_FAILURE (1) if a minor error has occurred or TRG_CRITICAL (2) if a major error has occured. */ -trg_function_status trg_destroy_trajectory(struct trg_trajectory *trg_data); +tng_function_status tng_destroy_trajectory(struct tng_trajectory *tng_data); /* Set the name of the input file. Returns TRG_SUCCESS (0) if successful, TRG_FAILURE (1) if a minor error has occurred or TRG_CRITICAL (2) if a major error has occured. */ -trg_function_status trg_set_input_file(struct trg_trajectory *trg_data, +tng_function_status tng_set_input_file(struct tng_trajectory *tng_data, const char *file_name); /* Set the name of the output file. Returns TRG_SUCCESS (0) if successful, TRG_FAILURE (1) if a minor error has occurred or TRG_CRITICAL (2) if a major error has occured. */ -trg_function_status trg_set_output_file(struct trg_trajectory *trg_data, +tng_function_status tng_set_output_file(struct tng_trajectory *tng_data, const char *file_name); /* Set the program name used when creating the trajectory. - *trg_data is a pointer to pre-allocated memory containing trajectory data. + *tng_data is a pointer to pre-allocated memory containing trajectory data. *new_name is a pointer to the string containing the wanted name. Returns TRG_SUCCESS (0) if successful, TRG_FAILURE (1) if a minor error has occurred or TRG_CRITICAL (2) if a major error has occured. */ -trg_function_status trg_set_program_name(struct trg_trajectory *trg_data, +tng_function_status tng_set_program_name(struct tng_trajectory *tng_data, const char *new_name); /* Set the name of the forcefield used in the trajectory. - *trg_data is a pointer to pre-allocated memory containing trajectory data. + *tng_data is a pointer to pre-allocated memory containing trajectory data. *new_name is a pointer to the string containing the wanted name. Returns TRG_SUCCESS (0) if successful, TRG_FAILURE (1) if a minor error has occurred or TRG_CRITICAL (2) if a major error has occured. */ -trg_function_status trg_set_forcefield_name(struct trg_trajectory *trg_data, +tng_function_status tng_set_forcefield_name(struct tng_trajectory *tng_data, const char *new_name); /* Set the name of the user creating the trajectory. - *trg_data is a pointer to pre-allocated memory containing trajectory data. + *tng_data is a pointer to pre-allocated memory containing trajectory data. *new_name is a pointer to the string containing the wanted name. Returns TRG_SUCCESS (0) if successful, TRG_FAILURE (1) if a minor error has occurred or TRG_CRITICAL (2) if a major error has occured. */ -trg_function_status trg_set_user_name(struct trg_trajectory *trg_data, +tng_function_status tng_set_user_name(struct tng_trajectory *tng_data, const char *new_name); /* Set the name of the computer used when creating the trajectory. - *trg_data is a pointer to pre-allocated memory containing trajectory data. + *tng_data is a pointer to pre-allocated memory containing trajectory data. *new_name is a pointer to the string containing the wanted name. Returns TRG_SUCCESS (0) if successful, TRG_FAILURE (1) if a minor error has occurred or TRG_CRITICAL (2) if a major error has occured. */ -trg_function_status trg_set_computer_name(struct trg_trajectory *trg_data, +tng_function_status tng_set_computer_name(struct tng_trajectory *tng_data, const char *new_name); /* Set the pgp_signature of the trajectory. - *trg_data is a pointer to pre-allocated memory containing trajectory data. + *tng_data is a pointer to pre-allocated memory containing trajectory data. *signature is a pointer to the string containing the pgp_signature. Returns TRG_SUCCESS (0) if successful, TRG_FAILURE (1) if a minor error has occurred or TRG_CRITICAL (2) if a major error has occured. */ -trg_function_status trg_set_signature(struct trg_trajectory *trg_data, +tng_function_status tng_set_signature(struct tng_trajectory *tng_data, const char *signature); /* Setup a molecule container. *molecule is a pointer to pre-allocated memory. Returns TRG_SUCCESS (0) if successful, TRG_FAILURE (1) if a minor error has occurred or TRG_CRITICAL (2) if a major error has occured. */ -trg_function_status trg_init_molecule(struct trg_molecule *molecule); +tng_function_status tng_init_molecule(struct tng_molecule *molecule); /* Clean up a molecule container. *molecule is a pointer to pre-allocated memory containing a molecule. All allocated memory in the data structure is freed. Returns TRG_SUCCESS (0) if successful, TRG_FAILURE (1) if a minor error has occurred or TRG_CRITICAL (2) if a major error has occured. */ -trg_function_status trg_destroy_molecule(struct trg_molecule *molecule); +tng_function_status tng_destroy_molecule(struct tng_molecule *molecule); /* Setup a data block. *block is a pointer to pre-allocated memory. Returns TRG_SUCCESS (0) if successful, TRG_FAILURE (1) if a minor error has occurred or TRG_CRITICAL (2) if a major error has occured. */ -trg_function_status trg_init_block(struct trg_gen_block *block); +tng_function_status tng_init_block(struct tng_gen_block *block); /* Clean up a data block. *block is a pointer to pre-allocated memory. All allocated memory in the data structure is freed. Returns TRG_SUCCESS (0) if successful, TRG_FAILURE (1) if a minor error has occurred or TRG_CRITICAL (2) if a major error has occured. */ -trg_function_status trg_destroy_block(struct trg_gen_block *block); +tng_function_status tng_destroy_block(struct tng_gen_block *block); /* Set the name of a data block. - *trg_data is a pointer to the trajectory containing the block. + *tng_data is a pointer to the trajectory containing the block. *block is a pointer to the block to rename. *new_name is a string containing the wanted name. Returns TRG_SUCCESS (0) if successful, TRG_FAILURE (1) if a minor error has occurred or TRG_CRITICAL (2) if a major error has occured. */ -trg_function_status trg_set_block_name(struct trg_trajectory *trg_data, - struct trg_gen_block *block, +tng_function_status tng_set_block_name(struct tng_trajectory *tng_data, + struct tng_gen_block *block, const char *new_name); /* Add a molecule to the trajectory. - *trg_data is a pointer to the trajectory containing the block. + *tng_data is a pointer to the trajectory containing the block. *name is a pointer to the string containing the name of the new molecule. **molecule is a pointer to a pointer to the newly created molecule. Returns TRG_SUCCESS (0) if successful, TRG_FAILURE (1) if a minor error has occurred or TRG_CRITICAL (2) if a major error has occured. */ -trg_function_status trg_add_molecule(struct trg_trajectory *trg_data, +tng_function_status tng_add_molecule(struct tng_trajectory *tng_data, const char *name, - struct trg_molecule **molecule); + struct tng_molecule **molecule); /* Set the name of a molecule. - *trg_data is a pointer to the trajectory containing the molecule. + *tng_data is a pointer to the trajectory containing the molecule. *molecule is a pointer to the molecule to rename. *new_name is a string containing the wanted name. Returns TRG_SUCCESS (0) if successful, TRG_FAILURE (1) if a minor error has occurred or TRG_CRITICAL (2) if a major error has occured. */ -trg_function_status trg_set_molecule_name(struct trg_trajectory *trg_data, - struct trg_molecule *molecule, +tng_function_status tng_set_molecule_name(struct tng_trajectory *tng_data, + struct tng_molecule *molecule, const char *new_name); /* Set the count of a molecule. - *trg_data is a pointer to the trajectory containing the molecule. + *tng_data is a pointer to the trajectory containing the molecule. *molecule is a pointer to the molecule to rename. *cnt is a pointer to the variable to be populated with the count. Returns TRG_SUCCESS (0) if successful, TRG_FAILURE (1) if a minor error has occurred or TRG_CRITICAL (2) if a major error has occured. */ -trg_function_status trg_get_molecule_cnt(struct trg_trajectory *trg_data, - struct trg_molecule *molecule, +tng_function_status tng_get_molecule_cnt(struct tng_trajectory *tng_data, + struct tng_molecule *molecule, int64_t *cnt); /* Set the count of a molecule. - *trg_data is a pointer to the trajectory containing the molecule. + *tng_data is a pointer to the trajectory containing the molecule. *molecule is a pointer to the molecule to rename. cnt is the number of instances of this molecule. Returns TRG_SUCCESS (0) if successful, TRG_FAILURE (1) if a minor error has occurred or TRG_CRITICAL (2) if a major error has occured. */ -trg_function_status trg_set_molecule_cnt(struct trg_trajectory *trg_data, - struct trg_molecule *molecule, +tng_function_status tng_set_molecule_cnt(struct tng_trajectory *tng_data, + struct tng_molecule *molecule, int64_t cnt); /* Add a chain to a molecule. - *trg_data is a pointer to the trajectory containing the molecule. + *tng_data is a pointer to the trajectory containing the molecule. *molecule is a pointer to the molecule to add a chain to. *name is a pointer to a string containing the name of the chain. **chain is a pointer to a pointer to the newly created chain. Returns TRG_SUCCESS (0) if successful, TRG_FAILURE (1) if a minor error has occurred or TRG_CRITICAL (2) if a major error has occured. */ -trg_function_status trg_add_chain_to_molecule(struct trg_trajectory *trg_data, - struct trg_molecule *molecule, +tng_function_status tng_add_chain_to_molecule(struct tng_trajectory *tng_data, + struct tng_molecule *molecule, const char *name, - struct trg_chain **chain); + struct tng_chain **chain); /* Set the name of a chain. - *trg_data is a pointer to the trajectory containing the atom. + *tng_data is a pointer to the trajectory containing the atom. *chain is a pointer to the chain to rename. *new_name is a string containing the wanted name. Returns TRG_SUCCESS (0) if successful, TRG_FAILURE (1) if a minor error has occurred or TRG_CRITICAL (2) if a major error has occured. */ -trg_function_status trg_set_chain_name(struct trg_trajectory *trg_data, - struct trg_chain *chain, +tng_function_status tng_set_chain_name(struct tng_trajectory *tng_data, + struct tng_chain *chain, const char *new_name); /* Add a residue to a chain. - *trg_data is a pointer to the trajectory containing the chain. + *tng_data is a pointer to the trajectory containing the chain. *chain is a pointer to the chain to add a residue to. *name is a pointer to a string containing the name of the residue. **residue is a pointer to a pointer to the newly created residue. Returns TRG_SUCCESS (0) if successful, TRG_FAILURE (1) if a minor error has occurred or TRG_CRITICAL (2) if a major error has occured. */ -trg_function_status trg_add_residue_to_chain(struct trg_trajectory *trg_data, - struct trg_chain *chain, +tng_function_status tng_add_residue_to_chain(struct tng_trajectory *tng_data, + struct tng_chain *chain, const char *name, - struct trg_residue **residue); + struct tng_residue **residue); /* Set the name of a residue. - *trg_data is a pointer to the trajectory containing the atom. + *tng_data is a pointer to the trajectory containing the atom. *residue is a pointer to the residue to rename. *new_name is a string containing the wanted name. Returns TRG_SUCCESS (0) if successful, TRG_FAILURE (1) if a minor error has occurred or TRG_CRITICAL (2) if a major error has occured. */ -trg_function_status trg_set_residue_name(struct trg_trajectory *trg_data, - struct trg_residue *residue, +tng_function_status tng_set_residue_name(struct tng_trajectory *tng_data, + struct tng_residue *residue, const char *new_name); /* Add an atom to a residue. - *trg_data is a pointer to the trajectory containing the residue. + *tng_data is a pointer to the trajectory containing the residue. *residue is a pointer to the residue to add an atom to. *atom_name is a pointer to a string containing the name of the atom. *atom_type is a pointer to a string containing the atom type of the atom. **atom is a pointer to a pointer to the newly created atom. Returns TRG_SUCCESS (0) if successful, TRG_FAILURE (1) if a minor error has occurred or TRG_CRITICAL (2) if a major error has occured. */ -trg_function_status trg_add_atom_to_residue(struct trg_trajectory *trg_data, - struct trg_residue *residue, +tng_function_status tng_add_atom_to_residue(struct tng_trajectory *tng_data, + struct tng_residue *residue, const char *atom_name, const char *atom_type, - struct trg_atom **atom); + struct tng_atom **atom); /* Set the name of an atom. - *trg_data is a pointer to the trajectory containing the atom. + *tng_data is a pointer to the trajectory containing the atom. *atom is a pointer to the atom to rename. *new_name is a string containing the wanted name. Returns TRG_SUCCESS (0) if successful, TRG_FAILURE (1) if a minor error has occurred or TRG_CRITICAL (2) if a major error has occured. */ -trg_function_status trg_set_atom_name(struct trg_trajectory *trg_data, - struct trg_atom *atom, +tng_function_status tng_set_atom_name(struct tng_trajectory *tng_data, + struct tng_atom *atom, const char *new_name); /* Set the atom type of an atom. - *trg_data is a pointer to the trajectory containing the atom. + *tng_data is a pointer to the trajectory containing the atom. *atom is a pointer to the atom to change. *new_name is a string containing the atom type. Returns TRG_SUCCESS (0) if successful, TRG_FAILURE (1) if a minor error has occurred or TRG_CRITICAL (2) if a major error has occured. */ -trg_function_status trg_set_atom_type(struct trg_trajectory *trg_data, - struct trg_atom *atom, +tng_function_status tng_set_atom_type(struct tng_trajectory *tng_data, + struct tng_atom *atom, const char *new_type); -/* Read the header blocks from the input_file of trg_data. +/* Read the header blocks from the input_file of tng_data. The trajectory blocks must be read separately and iteratively in chunks to fit in memory. - *trg_data is a pointer to trajectory data. trg_data->input_file_path specifies which + *tng_data is a pointer to trajectory data. tng_data->input_file_path specifies which file to read from. If the file (input_file) is not open it will be opened. If close_file == TRG_CLOSE_FILE (1) the input_file will be closed after reading the data. Returns TRG_SUCCESS (0) if successful, TRG_FAILURE (1) if a minor error has occurred or TRG_CRITICAL (2) if a major error has occured. */ -trg_function_status trg_read_file_headers(struct trg_trajectory *trg_data, - trg_close_file_flag close_file); +tng_function_status tng_read_file_headers(struct tng_trajectory *tng_data, + tng_close_file_flag close_file); -/* Write the header blocks to the output_file of trg_data. +/* Write the header blocks to the output_file of tng_data. The trajectory blocks must be written separately and iteratively in chunks to fit in memory. - *trg_data is a pointer to trajectory data. trg_data->output_file_path specifies which + *tng_data is a pointer to trajectory data. tng_data->output_file_path specifies which file to write to. If the file (output_file) is not open it will be opened. If close_file == TRG_CLOSE_FILE (1) the output_file will be closed after writing the data. Returns TRG_SUCCESS (0) if successful, TRG_FAILURE (1) if a minor error has occurred or TRG_CRITICAL (2) if a major error has occured. */ -trg_function_status trg_write_file_headers(struct trg_trajectory *trg_data, - trg_close_file_flag close_file); +tng_function_status tng_write_file_headers(struct tng_trajectory *tng_data, + tng_close_file_flag close_file); -/* Read one (the next) block (of any kind) from the input_file of trg_data. - *trg_data is a pointer to trajectory data. trg_data->input_file_path specifies which +/* Read one (the next) block (of any kind) from the input_file of tng_data. + *tng_data is a pointer to trajectory data. tng_data->input_file_path specifies which file to read from. If the file (input_file) is not open it will be opened. *block_data is a pointer to the struct which will be populated with the data. If block_data->input_file_pos > 0 it is the position from where the reading @@ -593,12 +593,12 @@ trg_function_status trg_write_file_headers(struct trg_trajectory *trg_data, If close_file == TRG_CLOSE_FILE (1) the input_file will be closed after reading the data. Returns TRG_SUCCESS (0) if successful, TRG_FAILURE (1) if a minor error has occurred or TRG_CRITICAL (2) if a major error has occured. */ -trg_function_status trg_read_next_block(struct trg_trajectory *trg_data, - struct trg_gen_block *block_data, - trg_close_file_flag close_file); +tng_function_status tng_read_next_block(struct tng_trajectory *tng_data, + struct tng_gen_block *block_data, + tng_close_file_flag close_file); -/* Write one block (of any kind) to the output_file of trg_data. - *trg_data is a pointer to trajectory data. trg_data->output_file_path specifies which +/* Write one block (of any kind) to the output_file of tng_data. + *tng_data is a pointer to trajectory data. tng_data->output_file_path specifies which file to read from. If the file (output_file) is not open it will be opened. *block_data is a pointer to the struct containing the data. If block_data->output_file_pos > 0 it is the position from where the writing @@ -606,36 +606,36 @@ trg_function_status trg_read_next_block(struct trg_trajectory *trg_data, If close_file == TRG_CLOSE_FILE (1) the input_file will be closed after writing the data. Returns TRG_SUCCESS (0) if successful, TRG_FAILURE (1) if a minor error has occurred or TRG_CRITICAL (2) if a major error has occured. */ -// trg_function_status trg_write_block(struct trg_trajectory *trg_data, -// struct trg_gen_block *block_data, -// trg_close_file_flag close_file); +// tng_function_status tng_write_block(struct tng_trajectory *tng_data, +// struct tng_gen_block *block_data, +// tng_close_file_flag close_file); /* Read one (the next) frame set, including toc, mapping and related data blocks - from the input_file of trg_data. - *trg_data is a pointer to trajectory data. trg_data->input_file_path specifies which + from the input_file of tng_data. + *tng_data is a pointer to trajectory data. tng_data->input_file_path specifies which file to read from. If the file (input_file) is not open it will be opened. If close_file == TRG_CLOSE_FILE (1) the input_file will be closed after reading the data. Returns TRG_SUCCESS (0) if successful, TRG_FAILURE (1) if a minor error has occurred or TRG_CRITICAL (2) if a major error has occured. */ -trg_function_status trg_read_next_frame_set(struct trg_trajectory *trg_data, - trg_close_file_flag close_file); +tng_function_status tng_read_next_frame_set(struct tng_trajectory *tng_data, + tng_close_file_flag close_file); /* Write one (the next) frame set, including toc, mapping and related data blocks - to the output_file of trg_data. - *trg_data is a pointer to trajectory data. trg_data->output_file_path specifies which + to the output_file of tng_data. + *tng_data is a pointer to trajectory data. tng_data->output_file_path specifies which file to write to. If the file (output_file) is not open it will be opened. If close_file == TRG_CLOSE_FILE (1) the output_file will be closed after writing the data. Returns TRG_SUCCESS (0) if successful, TRG_FAILURE (1) if a minor error has occurred or TRG_CRITICAL (2) if a major error has occured. */ -trg_function_status trg_write_frame_set(struct trg_trajectory *trg_data, - trg_close_file_flag close_file); +tng_function_status tng_write_frame_set(struct tng_trajectory *tng_data, + tng_close_file_flag close_file); -trg_function_status trg_new_frame_set(struct trg_trajectory *trg_data, +tng_function_status tng_new_frame_set(struct tng_trajectory *tng_data, const int64_t first_frame, const int64_t n_frames); -trg_function_status trg_add_particle_data_block(struct trg_trajectory *trg_data, +tng_function_status tng_add_particle_data_block(struct tng_trajectory *tng_data, const int64_t id, const char *block_name, const char datatype, @@ -648,110 +648,110 @@ trg_function_status trg_add_particle_data_block(struct trg_trajectory *trg_data, void *new_data); -/* Read one (the next) trajectory block from the input_file of trg_data. - *trg_data is a pointer to trajectory data. trg_data->input_file_path specifies which +/* Read one (the next) trajectory block from the input_file of tng_data. + *tng_data is a pointer to trajectory data. tng_data->input_file_path specifies which file to read from. If the file (input_file) is not open it will be opened. If close_file == TRG_CLOSE_FILE (1) the input_file will be closed after reading the data. Returns TRG_SUCCESS (0) if successful, TRG_FAILURE (1) if a minor error has occurred or TRG_CRITICAL (2) if a major error has occured. */ -trg_function_status trg_read_next_traj_block(struct trg_trajectory *trg_data, - trg_close_file_flag close_file); +tng_function_status tng_read_next_traj_block(struct tng_trajectory *tng_data, + tng_close_file_flag close_file); -/* Write one (the next) trajectory block to the output_file of trg_data. - *trg_data is a pointer to trajectory data. trg_data->output_file_path specifies which +/* Write one (the next) trajectory block to the output_file of tng_data. + *tng_data is a pointer to trajectory data. tng_data->output_file_path specifies which file to write to. If the file (output_file) is not open it will be opened. If close_file == TRG_CLOSE_FILE (1) the output_file will be closed after writing the data. Returns TRG_SUCCESS (0) if successful, TRG_FAILURE (1) if a minor error has occurred or TRG_CRITICAL (2) if a major error has occured. */ -trg_function_status trg_write_next_traj_block(struct trg_trajectory *trg_data, - trg_close_file_flag close_file); +tng_function_status tng_write_next_traj_block(struct tng_trajectory *tng_data, + tng_close_file_flag close_file); -/* Read one trajectory block from the input_file of trg_data. - *trg_data is a pointer to trajectory data. trg_data->input_file_path specifies which +/* Read one trajectory block from the input_file of tng_data. + *tng_data is a pointer to trajectory data. tng_data->input_file_path specifies which file to read from. If the file (input_file) is not open it will be opened. block_id is the ID of the block to read. If close_file == TRG_CLOSE_FILE (1) the input_file will be closed after reading the data. Returns TRG_SUCCESS (0) if successful, TRG_FAILURE (1) if a minor error has occurred or TRG_CRITICAL (2) if a major error has occured. */ -trg_function_status trg_read_traj_block(struct trg_trajectory *trg_data, +tng_function_status tng_read_traj_block(struct tng_trajectory *tng_data, int64_t block_id, - trg_close_file_flag close_file); + tng_close_file_flag close_file); -/* Write one trajectory block to the output_file of trg_data. - *trg_data is a pointer to trajectory data. trg_data->output_file_path specifies which +/* Write one trajectory block to the output_file of tng_data. + *tng_data is a pointer to trajectory data. tng_data->output_file_path specifies which file to write to. If the file (output_file) is not open it will be opened. block_id is the ID of the block to write. If close_file == TRG_CLOSE_FILE (1) the output_file will be closed after writing the data. Returns TRG_SUCCESS (0) if successful, TRG_FAILURE (1) if a minor error has occurred or TRG_CRITICAL (2) if a major error has occured. */ -trg_function_status trg_write_traj_block(struct trg_trajectory *trg_data, +tng_function_status tng_write_traj_block(struct tng_trajectory *tng_data, int64_t block_id, - trg_close_file_flag close_file); + tng_close_file_flag close_file); /* Read a requested frame set. - *trg_data is a pointer to trajectory data. trg_data->current_trajectory_frame_set + *tng_data is a pointer to trajectory data. tng_data->current_trajectory_frame_set will be the read frame set. frame_set_nr is the number of the frame set to return (starting from 0). Returns TRG_SUCCESS (0) if successful, TRG_FAILURE (1) if a minor error has occurred or TRG_CRITICAL (2) if a major error has occured. */ -trg_function_status trg_read_frame_set_nr(struct trg_trajectory *trg_data, +tng_function_status tng_read_frame_set_nr(struct tng_trajectory *tng_data, int64_t frame_set_nr); -/* Read one trajectory frame from the input_file of trg_data. - *trg_data is a pointer to trajectory data. trg_data->input_file_path specifies which +/* Read one trajectory frame from the input_file of tng_data. + *tng_data is a pointer to trajectory data. tng_data->input_file_path specifies which file to read from. If the file (input_file) is not open it will be opened. frame_nr is the index number of the frame to read. If close_file == TRG_CLOSE_FILE (1) the input_file will be closed after reading the data. Returns TRG_SUCCESS (0) if successful, TRG_FAILURE (1) if a minor error has occurred or TRG_CRITICAL (2) if a major error has occured. */ -trg_function_status trg_read_frame_nr(struct trg_trajectory *trg_data, +tng_function_status tng_read_frame_nr(struct tng_trajectory *tng_data, int64_t frame_nr, - trg_close_file_flag close_file); + tng_close_file_flag close_file); -/* Write one trajectory frame to the output_file of trg_data. - *trg_data is a pointer to trajectory data. trg_data->output_file_path specifies which +/* Write one trajectory frame to the output_file of tng_data. + *tng_data is a pointer to trajectory data. tng_data->output_file_path specifies which file to write to. If the file (output_file) is not open it will be opened. frame_nr is the index number of the frame to write. If close_file == TRG_CLOSE_FILE (1) the output_file will be closed after writing the data. Returns TRG_SUCCESS (0) if successful, TRG_FAILURE (1) if a minor error has occurred or TRG_CRITICAL (2) if a major error has occured. */ -trg_function_status trg_write_frame_nr(struct trg_trajectory *trg_data, +tng_function_status tng_write_frame_nr(struct tng_trajectory *tng_data, int64_t frame_nr, - trg_close_file_flag close_file); + tng_close_file_flag close_file); -/* Read a number of consecutive trajectory frames from the input_file of trg_data. - *trg_data is a pointer to trajectory data. trg_data->input_file_path specifies which +/* Read a number of consecutive trajectory frames from the input_file of tng_data. + *tng_data is a pointer to trajectory data. tng_data->input_file_path specifies which file to read from. If the file (input_file) is not open it will be opened. start_frame_nr is the index number of the first frame to read. end_frame_nr is the index number of the last frame to read. If close_file == TRG_CLOSE_FILE (1) the input_file will be closed after reading the data. Returns TRG_SUCCESS (0) if successful, TRG_FAILURE (1) if a minor error has occurred or TRG_CRITICAL (2) if a major error has occured. */ -trg_function_status trg_read_frame_nrs(struct trg_trajectory *trg_data, +tng_function_status tng_read_frame_nrs(struct tng_trajectory *tng_data, int64_t start_frame_nr, int64_t end_frame_nr, - trg_close_file_flag close_file); + tng_close_file_flag close_file); -/* Write a number of consecutive trajectory frames to the output_file of trg_data. - *trg_data is a pointer to trajectory data. trg_data->output_file_path specifies which +/* Write a number of consecutive trajectory frames to the output_file of tng_data. + *tng_data is a pointer to trajectory data. tng_data->output_file_path specifies which file to write to. If the file (input_file) is not open it will be opened. start_frame_nr is the index number of the first frame to write. end_frame_nr is the index number of the last frame to write. If close_file == TRG_CLOSE_FILE (1) the output_file will be closed after writing the data. Returns TRG_SUCCESS (0) if successful, TRG_FAILURE (1) if a minor error has occurred or TRG_CRITICAL (2) if a major error has occured. */ -trg_function_status trg_write_frame_nrs(struct trg_trajectory *trg_data, +tng_function_status tng_write_frame_nrs(struct tng_trajectory *tng_data, int64_t start_frame_nr, int64_t end_frame_nr, - trg_close_file_flag close_file); + tng_close_file_flag close_file); /* Get the date and time of initial file creation in ISO format (string). - *trg_data is a pointer to trajectory data. + *tng_data is a pointer to trajectory data. *time is a pointer to the string in which the date will be stored. Memory must be reserved beforehand. Returns TRG_SUCCESS (0) if successful, TRG_FAILURE (1) if a minor error has occurred or TRG_CRITICAL (2) if a major error has occured. */ -trg_function_status trg_get_time_str(struct trg_trajectory *trg_data, char *time); +tng_function_status tng_get_time_str(struct tng_trajectory *tng_data, char *time); #ifdef __cplusplus } /* end extern "C" */ diff --git a/src/tests/CMakeLists.txt b/src/tests/CMakeLists.txt index ea5a644..9b9afe5 100644 --- a/src/tests/CMakeLists.txt +++ b/src/tests/CMakeLists.txt @@ -1,5 +1,5 @@ include_directories(${TRAJECTORY_SOURCE_DIR}/src/lib) link_directories(${TRAJECTORY_BINARY_DIR}/src/lib) -add_executable(trg_testing trg_io_testing.c) -target_link_libraries(trg_testing trg_io)
\ No newline at end of file +add_executable(tng_testing tng_io_testing.c) +target_link_libraries(tng_testing tng_io)
\ No newline at end of file diff --git a/src/tests/trg_io_testing.c b/src/tests/tng_io_testing.c index 08a2b90..85a7294 100644 --- a/src/tests/trg_io_testing.c +++ b/src/tests/tng_io_testing.c @@ -1,92 +1,92 @@ #include <inttypes.h> #include <stdlib.h> #include <string.h> -#include "trg_io.h" +#include "tng_io.h" -static trg_function_status trg_setup_test_molecules(struct trg_trajectory *traj) +static tng_function_status tng_setup_test_molecules(struct tng_trajectory *traj) { - struct trg_molecule *molecule; - struct trg_chain *chain; - struct trg_residue *residue; - struct trg_atom *atom; + struct tng_molecule *molecule; + struct tng_chain *chain; + struct tng_residue *residue; + struct tng_atom *atom; int64_t cnt; // int i; - trg_add_molecule(traj, "water", &molecule); - trg_add_chain_to_molecule(traj, molecule, "W", &chain); - trg_add_residue_to_chain(traj, chain, "WAT", &residue); - if(trg_add_atom_to_residue(traj, residue, "O", "O", &atom) == TRG_CRITICAL) + tng_add_molecule(traj, "water", &molecule); + tng_add_chain_to_molecule(traj, molecule, "W", &chain); + tng_add_residue_to_chain(traj, chain, "WAT", &residue); + if(tng_add_atom_to_residue(traj, residue, "O", "O", &atom) == TRG_CRITICAL) { return(TRG_CRITICAL); } - if(trg_add_atom_to_residue(traj, residue, "HO1", "H", &atom) == TRG_CRITICAL) + if(tng_add_atom_to_residue(traj, residue, "HO1", "H", &atom) == TRG_CRITICAL) { return(TRG_CRITICAL); } - if(trg_add_atom_to_residue(traj, residue, "HO2", "H", &atom) == TRG_CRITICAL) + if(tng_add_atom_to_residue(traj, residue, "HO2", "H", &atom) == TRG_CRITICAL) { return(TRG_CRITICAL); } - trg_set_molecule_cnt(traj, molecule, 200); - trg_get_molecule_cnt(traj, molecule, &cnt); + tng_set_molecule_cnt(traj, molecule, 200); + tng_get_molecule_cnt(traj, molecule, &cnt); printf("Created %"PRId64" %s molecules.\n", cnt, molecule->name); // traj->molecule_cnt_list[traj->n_molecules-1] = 5; -// trg_set_molecule_name(traj, &traj->molecules[1], "ligand"); -// trg_set_molecule_name(traj, &traj->molecules[2], "water"); -// trg_set_molecule_name(traj, &traj->molecules[3], "dummy"); +// tng_set_molecule_name(traj, &traj->molecules[1], "ligand"); +// tng_set_molecule_name(traj, &traj->molecules[2], "water"); +// tng_set_molecule_name(traj, &traj->molecules[3], "dummy"); // traj->molecules[0].id = 0; // traj->molecules[1].id = 1; // traj->molecules[2].id = 2; // traj->molecules[3].id = 3; -// if(trg_add_atom_to_molecule(traj, &traj->molecules[0], "atom1", "type1") == TRG_CRITICAL) +// if(tng_add_atom_to_molecule(traj, &traj->molecules[0], "atom1", "type1") == TRG_CRITICAL) // { // return(TRG_CRITICAL); // } -// if(trg_add_atom_to_molecule(traj, &traj->molecules[0], "atom2", "type1") == TRG_CRITICAL) +// if(tng_add_atom_to_molecule(traj, &traj->molecules[0], "atom2", "type1") == TRG_CRITICAL) // { // return(TRG_CRITICAL); // } -// if(trg_add_atom_to_molecule(traj, &traj->molecules[0], "atom3", "type1") == TRG_CRITICAL) +// if(tng_add_atom_to_molecule(traj, &traj->molecules[0], "atom3", "type1") == TRG_CRITICAL) // { // return(TRG_CRITICAL); // } -// if(trg_add_atom_to_molecule(traj, &traj->molecules[0], "atom4", "type2") == TRG_CRITICAL) +// if(tng_add_atom_to_molecule(traj, &traj->molecules[0], "atom4", "type2") == TRG_CRITICAL) // { // return(TRG_CRITICAL); // } -// if(trg_add_atom_to_molecule(traj, &traj->molecules[0], "atom5", "type2") == TRG_CRITICAL) +// if(tng_add_atom_to_molecule(traj, &traj->molecules[0], "atom5", "type2") == TRG_CRITICAL) // { // return(TRG_CRITICAL); // } -// if(trg_add_atom_to_molecule(traj, &traj->molecules[0], "atom6", "type2") == TRG_CRITICAL) +// if(tng_add_atom_to_molecule(traj, &traj->molecules[0], "atom6", "type2") == TRG_CRITICAL) // { // return(TRG_CRITICAL); // } -// if(trg_add_atom_to_molecule(traj, &traj->molecules[0], "atom7", "type3") == TRG_CRITICAL) +// if(tng_add_atom_to_molecule(traj, &traj->molecules[0], "atom7", "type3") == TRG_CRITICAL) // { // return(TRG_CRITICAL); // } -// if(trg_add_atom_to_molecule(traj, &traj->molecules[1], "C1", "C") == TRG_CRITICAL) +// if(tng_add_atom_to_molecule(traj, &traj->molecules[1], "C1", "C") == TRG_CRITICAL) // { // return(TRG_CRITICAL); // } -// if(trg_add_atom_to_molecule(traj, &traj->molecules[1], "O1", "O") == TRG_CRITICAL) +// if(tng_add_atom_to_molecule(traj, &traj->molecules[1], "O1", "O") == TRG_CRITICAL) // { // return(TRG_CRITICAL); // } -// if(trg_add_atom_to_molecule(traj, &traj->molecules[1], "H11", "H") == TRG_CRITICAL) +// if(tng_add_atom_to_molecule(traj, &traj->molecules[1], "H11", "H") == TRG_CRITICAL) // { // return(TRG_CRITICAL); // } -// if(trg_add_atom_to_molecule(traj, &traj->molecules[1], "H12", "H") == TRG_CRITICAL) +// if(tng_add_atom_to_molecule(traj, &traj->molecules[1], "H12", "H") == TRG_CRITICAL) // { // return(TRG_CRITICAL); // } -// if(trg_add_atom_to_molecule(traj, &traj->molecules[1], "H13", "H") == TRG_CRITICAL) +// if(tng_add_atom_to_molecule(traj, &traj->molecules[1], "H13", "H") == TRG_CRITICAL) // { // return(TRG_CRITICAL); // } @@ -94,17 +94,17 @@ static trg_function_status trg_setup_test_molecules(struct trg_trajectory *traj) return(TRG_SUCCESS); } -static trg_function_status trg_test_read_and_write_file - (struct trg_trajectory *traj) +static tng_function_status tng_test_read_and_write_file + (struct tng_trajectory *traj) { - trg_function_status stat; + tng_function_status stat; - stat = trg_read_file_headers(traj, TRG_KEEP_FILE_OPEN); + stat = tng_read_file_headers(traj, TRG_KEEP_FILE_OPEN); if(stat == TRG_CRITICAL) { return(stat); } - stat = trg_write_file_headers(traj, TRG_KEEP_FILE_OPEN); + stat = tng_write_file_headers(traj, TRG_KEEP_FILE_OPEN); if(stat == TRG_CRITICAL) { return(stat); @@ -113,42 +113,42 @@ static trg_function_status trg_test_read_and_write_file while(stat != TRG_CRITICAL && traj->input_file_pos < traj->input_file_len && traj->current_trajectory_frame_set.next_frame_set_file_pos != -1UL) { - stat = trg_read_next_frame_set(traj, TRG_KEEP_FILE_OPEN); + stat = tng_read_next_frame_set(traj, TRG_KEEP_FILE_OPEN); if(stat == TRG_CRITICAL) { return(stat); } - stat = trg_write_frame_set(traj, TRG_KEEP_FILE_OPEN); + stat = tng_write_frame_set(traj, TRG_KEEP_FILE_OPEN); } return(stat); } -static trg_function_status trg_test_write_and_read_traj(struct trg_trajectory *traj) +static tng_function_status tng_test_write_and_read_traj(struct tng_trajectory *traj) { int i, j, k, nr, tot_n_mols, cnt; float *data, *molpos; - trg_function_status stat; + tng_function_status stat; /* Create molecules */ - if(trg_setup_test_molecules(traj) == TRG_CRITICAL) + if(tng_setup_test_molecules(traj) == TRG_CRITICAL) { return(TRG_CRITICAL); } - if(trg_init_block(&traj->non_trajectory_blocks[traj->n_non_trajectory_blocks]) == TRG_CRITICAL) + if(tng_init_block(&traj->non_trajectory_blocks[traj->n_non_trajectory_blocks]) == TRG_CRITICAL) { return(TRG_CRITICAL); } traj->non_trajectory_blocks[traj->n_non_trajectory_blocks].id = TRG_MOLECULES; - if(trg_set_block_name(traj, + if(tng_set_block_name(traj, &traj->non_trajectory_blocks[traj->n_non_trajectory_blocks++], "MOLECULES") == TRG_CRITICAL) { return(TRG_CRITICAL); } - if(trg_write_file_headers(traj, TRG_KEEP_FILE_OPEN) == TRG_CRITICAL) + if(tng_write_file_headers(traj, TRG_KEEP_FILE_OPEN) == TRG_CRITICAL) { return(TRG_CRITICAL); } @@ -204,7 +204,7 @@ static trg_function_status trg_test_write_and_read_traj(struct trg_trajectory *t data[cnt++] = molpos[nr + 2] - 1; } } - if(trg_new_frame_set(traj, i * traj->frame_set_n_frames, + if(tng_new_frame_set(traj, i * traj->frame_set_n_frames, traj->frame_set_n_frames) != TRG_SUCCESS) { printf("Error creating frame set %d. %s: %d\n", @@ -214,7 +214,7 @@ static trg_function_status trg_test_write_and_read_traj(struct trg_trajectory *t return(TRG_CRITICAL); } - if(trg_add_particle_data_block(traj, TRG_TRAJ_POSITIONS, + if(tng_add_particle_data_block(traj, TRG_TRAJ_POSITIONS, "POSITIONS", TRG_FLOAT_DATA, traj->frame_set_n_frames, 3, @@ -227,7 +227,7 @@ static trg_function_status trg_test_write_and_read_traj(struct trg_trajectory *t free(data); return(TRG_CRITICAL); } - if(trg_write_frame_set(traj, TRG_KEEP_FILE_OPEN) != TRG_SUCCESS) + if(tng_write_frame_set(traj, TRG_KEEP_FILE_OPEN) != TRG_SUCCESS) { printf("Error writing frame set. %s: %d\n", __FILE__, __LINE__); free(molpos); @@ -236,24 +236,24 @@ static trg_function_status trg_test_write_and_read_traj(struct trg_trajectory *t } } -// trg_add_ids_names_pair(traj, TRG_TRAJ_VELOCITIES, "BOX SHAPE"); -// trg_add_ids_names_pair(traj, TRG_TRAJ_POSITIONS, "TRAJECTORY POSITIONS"); -// trg_add_ids_names_pair(traj, TRG_TRAJ_VELOCITIES, "TRAJECTORY VELOCITIES"); -// trg_add_ids_names_pair(traj, TRG_TRAJ_FORCES, "TRAJECTORY FORCES"); -// trg_add_ids_names_pair(traj, 11000, "TEST DATA"); +// tng_add_ids_names_pair(traj, TRG_TRAJ_VELOCITIES, "BOX SHAPE"); +// tng_add_ids_names_pair(traj, TRG_TRAJ_POSITIONS, "TRAJECTORY POSITIONS"); +// tng_add_ids_names_pair(traj, TRG_TRAJ_VELOCITIES, "TRAJECTORY VELOCITIES"); +// tng_add_ids_names_pair(traj, TRG_TRAJ_FORCES, "TRAJECTORY FORCES"); +// tng_add_ids_names_pair(traj, 11000, "TEST DATA"); free(molpos); free(data); - trg_destroy_trajectory(traj); - trg_set_input_file(traj, "/tmp/trg_test.trg"); + tng_destroy_trajectory(traj); + tng_set_input_file(traj, "/tmp/tng_test.tng"); - stat = trg_read_file_headers(traj, TRG_KEEP_FILE_OPEN); + stat = tng_read_file_headers(traj, TRG_KEEP_FILE_OPEN); while(stat != TRG_CRITICAL && traj->input_file_pos < traj->input_file_len && traj->current_trajectory_frame_set.next_frame_set_file_pos != -1ULL) { - stat = trg_read_next_frame_set(traj, TRG_KEEP_FILE_OPEN); + stat = tng_read_next_frame_set(traj, TRG_KEEP_FILE_OPEN); if(stat == TRG_CRITICAL) { return(stat); @@ -265,31 +265,31 @@ static trg_function_status trg_test_write_and_read_traj(struct trg_trajectory *t int main() { - struct trg_trajectory traj; + struct tng_trajectory traj; char time_str[TRG_MAX_DATE_STR_LEN]; - if(trg_init_trajectory(&traj) != TRG_SUCCESS) + if(tng_init_trajectory(&traj) != TRG_SUCCESS) { - trg_destroy_trajectory(&traj); + tng_destroy_trajectory(&traj); printf("Test Init trajectory:\t\t\t\tFailed. %s: %d.\n", __FILE__, __LINE__); exit(1); } printf("Test Init trajectory:\t\t\t\tSucceeded.\n"); - trg_get_time_str(&traj, time_str); + tng_get_time_str(&traj, time_str); printf("Creation time: %s\n", time_str); - trg_set_input_file(&traj, "trg_example.trg"); - trg_set_output_file(&traj, "/tmp/trg_example_test.trg"); + tng_set_input_file(&traj, "tng_example.tng"); + tng_set_output_file(&traj, "/tmp/tng_example_test.tng"); -// if(trg_test_endianness(&traj) != TRG_SUCCESS) +// if(tng_test_endianness(&traj) != TRG_SUCCESS) // { // printf("Test failed: Endianness. %s: %d\n", __FILE__, __LINE__); // } - if(trg_test_read_and_write_file(&traj) == TRG_CRITICAL) + if(tng_test_read_and_write_file(&traj) == TRG_CRITICAL) { printf("Test Read and write file:\t\t\tFailed. %s: %d\n", __FILE__, __LINE__); @@ -299,8 +299,8 @@ int main() printf("Test Read and write file:\t\t\tSucceeded.\n"); } - if(trg_destroy_trajectory(&traj) == TRG_CRITICAL || - trg_init_trajectory(&traj) == TRG_CRITICAL) + if(tng_destroy_trajectory(&traj) == TRG_CRITICAL || + tng_init_trajectory(&traj) == TRG_CRITICAL) { printf("Test Destroy and init trajectory:\t\tFailed. %s: %d\n", __FILE__, __LINE__); @@ -311,9 +311,9 @@ int main() } - trg_set_output_file(&traj, "/tmp/trg_test.trg"); + tng_set_output_file(&traj, "/tmp/tng_test.tng"); - if(trg_test_write_and_read_traj(&traj) == TRG_CRITICAL) + if(tng_test_write_and_read_traj(&traj) == TRG_CRITICAL) { printf("Test Write and read file:\t\t\tFailed. %s: %d\n", __FILE__, __LINE__); @@ -323,7 +323,7 @@ int main() printf("Test Write and read file:\t\t\tSucceeded.\n"); } - if(trg_destroy_trajectory(&traj) == TRG_CRITICAL) + if(tng_destroy_trajectory(&traj) == TRG_CRITICAL) { printf("Test Destroy trajectory:\t\t\tFailed. %s: %d.\n", __FILE__, __LINE__); 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