diff options
| -rw-r--r-- | src/lib/CMakeLists.txt | 11 | ||||
| -rw-r--r-- | src/lib/tng_io.c | 1109 | ||||
| -rw-r--r-- | src/lib/tng_io_fortran.c | 1123 | ||||
| -rw-r--r-- | src/tests/CMakeLists.txt | 2 |
4 files changed, 1130 insertions, 1115 deletions
diff --git a/src/lib/CMakeLists.txt b/src/lib/CMakeLists.txt index 416e546..b1378ec 100644 --- a/src/lib/CMakeLists.txt +++ b/src/lib/CMakeLists.txt @@ -1,13 +1,14 @@ -add_library(tng_io tng_io.c md5.c) +if(TNG_BUILD_FORTRAN) + add_library(tng_io tng_io.c md5.c tng_io_fortran.c) +else() + add_library(tng_io tng_io.c md5.c) +endif() + if(HAVE_INTTYPES_H) set_property(TARGET tng_io APPEND PROPERTY COMPILE_DEFINITIONS USE_STD_INTTYPES_H) endif() -if(TNG_BUILD_FORTRAN) - set_property(TARGET tng_io APPEND PROPERTY COMPILE_DEFINITIONS TNG_BUILD_FORTRAN) -endif() - if(ZLIB_FOUND) set_property(TARGET tng_io APPEND PROPERTY COMPILE_DEFINITIONS USE_ZLIB) target_link_libraries(tng_io tng_compress ${ZLIB_LIBRARIES}) diff --git a/src/lib/tng_io.c b/src/lib/tng_io.c index 74a5228..2a80848 100644 --- a/src/lib/tng_io.c +++ b/src/lib/tng_io.c @@ -15422,1112 +15422,3 @@ tng_function_status DECLSPECDLLEXPORT tng_util_box_shape_with_time_write return(stat); } -#ifdef TNG_BUILD_FORTRAN -/* The following is for calling the library from fortran */ - -tng_function_status DECLSPECDLLEXPORT tng_trajectory_init_(tng_trajectory_t *tng_data_p) -{ - return(tng_trajectory_init(tng_data_p)); -} - -tng_function_status DECLSPECDLLEXPORT tng_trajectory_destroy_(tng_trajectory_t *tng_data_p) -{ - return(tng_trajectory_destroy(tng_data_p)); -} - -tng_function_status DECLSPECDLLEXPORT tng_trajectory_init_from_src_(tng_trajectory_t src, - tng_trajectory_t *dest_p) -{ - return(tng_trajectory_init_from_src(src, dest_p)); -} - -tng_function_status DECLSPECDLLEXPORT tng_input_file_get_(const tng_trajectory_t tng_data, - char *file_name, const int max_len) -{ - return(tng_input_file_get(tng_data, file_name, max_len)); -} - -tng_function_status DECLSPECDLLEXPORT tng_input_file_set_(tng_trajectory_t tng_data, - const char *file_name, int name_len) -{ - char *name = malloc(name_len + 1); - tng_function_status stat; - - strncpy(name, file_name, name_len); - name[name_len] = 0; - stat = tng_input_file_set(tng_data, name); - free(name); - return(stat); -} - -tng_function_status DECLSPECDLLEXPORT tng_output_file_get_(const tng_trajectory_t tng_data, - char *file_name, const int max_len) -{ - return(tng_output_file_get(tng_data, file_name, max_len)); -} - -tng_function_status DECLSPECDLLEXPORT tng_output_file_set_(tng_trajectory_t tng_data, - const char *file_name, int name_len) -{ - char *name = malloc(name_len + 1); - tng_function_status stat; - - strncpy(name, file_name, name_len); - name[name_len] = 0; - stat = tng_output_file_set(tng_data, name); - free(name); - return(stat); -} - -tng_function_status DECLSPECDLLEXPORT tng_first_program_name_get_(const tng_trajectory_t tng_data, - char *name, const int max_len) -{ - return(tng_first_program_name_get(tng_data, name, max_len)); -} - -tng_function_status DECLSPECDLLEXPORT tng_output_file_endianness_get_ - (tng_trajectory_t tng_data, tng_file_endianness *endianness) -{ - return(tng_output_file_endianness_get(tng_data, endianness)); -} - -tng_function_status DECLSPECDLLEXPORT tng_output_file_endianness_set_ - (tng_trajectory_t tng_data, const tng_file_endianness *endianness) -{ - return(tng_output_file_endianness_set(tng_data, *endianness)); -} - -tng_function_status DECLSPECDLLEXPORT tng_first_program_name_set_(tng_trajectory_t tng_data, - const char *new_name, - int name_len) -{ - char *name = malloc(name_len + 1); - tng_function_status stat; - - strncpy(name, new_name, name_len); - name[name_len] = 0; - stat = tng_first_program_name_set(tng_data, name); - free(name); - return(stat); -} - -tng_function_status DECLSPECDLLEXPORT tng_last_program_name_get_(const tng_trajectory_t tng_data, - char *name, const int max_len) -{ - return(tng_last_program_name_get(tng_data, name, max_len)); -} - -tng_function_status DECLSPECDLLEXPORT tng_last_program_name_set_(tng_trajectory_t tng_data, - const char *new_name, - int name_len) -{ - char *name = malloc(name_len + 1); - tng_function_status stat; - - strncpy(name, new_name, name_len); - name[name_len] = 0; - stat = tng_last_program_name_set(tng_data, name); - free(name); - return(stat); -} - -tng_function_status DECLSPECDLLEXPORT tng_first_user_name_get_(const tng_trajectory_t tng_data, - char *name, const int max_len) -{ - return(tng_first_user_name_get(tng_data, name, max_len)); -} - -tng_function_status DECLSPECDLLEXPORT tng_first_user_name_set_(tng_trajectory_t tng_data, - const char *new_name, - int name_len) -{ - char *name = malloc(name_len + 1); - tng_function_status stat; - - strncpy(name, new_name, name_len); - name[name_len] = 0; - stat = tng_first_user_name_set(tng_data, name); - free(name); - return(stat); -} - -tng_function_status DECLSPECDLLEXPORT tng_last_user_name_get_(const tng_trajectory_t tng_data, - char *name, const int max_len) -{ - return(tng_last_user_name_get(tng_data, name, max_len)); -} - -tng_function_status DECLSPECDLLEXPORT tng_last_user_name_set_(tng_trajectory_t tng_data, - const char *new_name, - int name_len) -{ - char *name = malloc(name_len + 1); - tng_function_status stat; - - strncpy(name, new_name, name_len); - name[name_len] = 0; - stat = tng_last_user_name_set(tng_data, name); - free(name); - return(stat); -} - -tng_function_status DECLSPECDLLEXPORT tng_first_computer_name_get_(const tng_trajectory_t tng_data, - char *name, const int max_len) -{ - return(tng_first_computer_name_get(tng_data, name, max_len)); -} - -tng_function_status DECLSPECDLLEXPORT tng_first_computer_name_set_(tng_trajectory_t tng_data, - const char *new_name, - int name_len) -{ - char *name = malloc(name_len + 1); - tng_function_status stat; - - strncpy(name, new_name, name_len); - name[name_len] = 0; - stat = tng_first_computer_name_set(tng_data, name); - free(name); - return(stat); -} - -tng_function_status DECLSPECDLLEXPORT tng_last_computer_name_get_(const tng_trajectory_t tng_data, - char *name, const int max_len) -{ - return(tng_last_computer_name_get(tng_data, name, max_len)); -} - -tng_function_status DECLSPECDLLEXPORT tng_last_computer_name_set_(tng_trajectory_t tng_data, - const char *new_name, - int name_len) -{ - char *name = malloc(name_len + 1); - tng_function_status stat; - - strncpy(name, new_name, name_len); - name[name_len] = 0; - stat = tng_last_computer_name_set(tng_data, name); - free(name); - return(stat); -} - -tng_function_status DECLSPECDLLEXPORT tng_first_signature_get_ - (const tng_trajectory_t tng_data, - char *signature, const int max_len) -{ - return(tng_first_signature_get(tng_data, signature, max_len)); -} - -tng_function_status DECLSPECDLLEXPORT tng_first_signature_set_(tng_trajectory_t tng_data, - const char *signature, - int sign_len) -{ - char *sign = malloc(sign_len + 1); - tng_function_status stat; - - strncpy(sign, signature, sign_len); - sign[sign_len] = 0; - stat = tng_first_signature_set(tng_data, sign); - free(sign); - return(stat); -} - -tng_function_status DECLSPECDLLEXPORT tng_last_signature_get_ - (const tng_trajectory_t tng_data, - char *signature, const int max_len) -{ - return(tng_last_signature_get(tng_data, signature, max_len)); -} - -tng_function_status DECLSPECDLLEXPORT tng_last_signature_set_ - (tng_trajectory_t tng_data, - const char *signature, - int sign_len) -{ - char *sign = malloc(sign_len + 1); - tng_function_status stat; - - strncpy(sign, signature, sign_len); - sign[sign_len] = 0; - stat = tng_last_signature_set(tng_data, sign); - free(sign); - return(stat); -} - -tng_function_status DECLSPECDLLEXPORT tng_forcefield_name_get_ - (const tng_trajectory_t tng_data, - char *name, const int max_len) -{ - return(tng_forcefield_name_get(tng_data, name, max_len)); -} - -tng_function_status DECLSPECDLLEXPORT tng_forcefield_name_set_ - (tng_trajectory_t tng_data, - const char *new_name, - int name_len) -{ - char *name = malloc(name_len + 1); - tng_function_status stat; - - strncpy(name, new_name, name_len); - name[name_len] = 0; - stat = tng_forcefield_name_set(tng_data, name); - free(name); - return(stat); -} - -tng_function_status DECLSPECDLLEXPORT tng_medium_stride_length_get_ - (const tng_trajectory_t tng_data, - int64_t *len) -{ - return(tng_medium_stride_length_get(tng_data, len)); -} - -tng_function_status DECLSPECDLLEXPORT tng_medium_stride_length_set_ - (tng_trajectory_t tng_data, - const int64_t *len) -{ - return(tng_medium_stride_length_set(tng_data, *len)); -} - -tng_function_status DECLSPECDLLEXPORT tng_long_stride_length_get_ - (const tng_trajectory_t tng_data, - int64_t *len) -{ - return(tng_long_stride_length_get(tng_data, len)); -} - -tng_function_status DECLSPECDLLEXPORT tng_long_stride_length_set_ - (tng_trajectory_t tng_data, - const int64_t *len) -{ - return(tng_long_stride_length_set(tng_data, *len)); -} - -tng_function_status DECLSPECDLLEXPORT tng_time_per_frame_get_ - (const tng_trajectory_t tng_data, - double *time) -{ - return(tng_time_per_frame_get(tng_data, time)); -} - -tng_function_status DECLSPECDLLEXPORT tng_time_per_frame_set_ - (tng_trajectory_t tng_data, - const double *time) -{ - return(tng_time_per_frame_set(tng_data, *time)); -} - -tng_function_status DECLSPECDLLEXPORT tng_input_file_len_get_ - (const tng_trajectory_t tng_data, - int64_t *len) -{ - return(tng_input_file_len_get(tng_data, len)); -} - -tng_function_status DECLSPECDLLEXPORT tng_num_frames_get_ - (const tng_trajectory_t tng_data, - int64_t *n) -{ - return(tng_num_frames_get(tng_data, n)); -} - -tng_function_status DECLSPECDLLEXPORT tng_num_particles_get_ - (const tng_trajectory_t tng_data, - int64_t *n) -{ - return(tng_num_particles_get(tng_data, n)); -} - -tng_function_status DECLSPECDLLEXPORT tng_num_molecules_get_ - (const tng_trajectory_t tng_data, - int64_t *n) -{ - return(tng_num_molecules_get(tng_data, n)); -} - -tng_function_status DECLSPECDLLEXPORT tng_distance_unit_exponential_get_ - (const tng_trajectory_t tng_data, - int64_t *exp) -{ - return(tng_distance_unit_exponential_get(tng_data, exp)); -} - -tng_function_status DECLSPECDLLEXPORT tng_distance_unit_exponential_set_ - (const tng_trajectory_t tng_data, - const int64_t *exp) -{ - return(tng_distance_unit_exponential_set(tng_data, *exp)); -} - -tng_function_status DECLSPECDLLEXPORT tng_num_frames_per_frame_set_get_ - (const tng_trajectory_t tng_data, - int64_t *n) -{ - return(tng_num_frames_per_frame_set_get(tng_data, n)); -} - -tng_function_status DECLSPECDLLEXPORT tng_num_frames_per_frame_set_set_ - (const tng_trajectory_t tng_data, - int64_t *n) -{ - return(tng_num_frames_per_frame_set_set(tng_data, *n)); -} - -tng_function_status DECLSPECDLLEXPORT tng_num_frame_sets_get_ - (const tng_trajectory_t tng_data, - int64_t *n) -{ - return(tng_num_frame_sets_get(tng_data, n)); -} - -tng_function_status DECLSPECDLLEXPORT tng_current_frame_set_get_ - (tng_trajectory_t tng_data, - tng_trajectory_frame_set_t *frame_set_p) -{ - return(tng_current_frame_set_get(tng_data, frame_set_p)); -} - -tng_function_status DECLSPECDLLEXPORT tng_frame_set_nr_find_(tng_trajectory_t tng_data, - const int64_t *nr) -{ - return(tng_frame_set_nr_find(tng_data, *nr)); -} - -tng_function_status DECLSPECDLLEXPORT tng_frame_set_of_frame_find_ - (tng_trajectory_t tng_data, - const int64_t *frame) -{ - return(tng_frame_set_of_frame_find(tng_data, *frame)); -} - -tng_function_status DECLSPECDLLEXPORT tng_frame_set_next_frame_set_file_pos_get_ - (const tng_trajectory_t tng_data, - const tng_trajectory_frame_set_t frame_set, - int64_t *pos) -{ - return(tng_frame_set_next_frame_set_file_pos_get(tng_data, frame_set, pos)); -} - -tng_function_status DECLSPECDLLEXPORT tng_frame_set_prev_frame_set_file_pos_get_ - (const tng_trajectory_t tng_data, - const tng_trajectory_frame_set_t frame_set, - int64_t *pos) -{ - return(tng_frame_set_prev_frame_set_file_pos_get(tng_data, frame_set, pos)); -} - -tng_function_status DECLSPECDLLEXPORT tng_frame_set_frame_range_get_ - (const tng_trajectory_t tng_data, - const tng_trajectory_frame_set_t frame_set, - int64_t *first_frame, - int64_t *last_frame) -{ - return(tng_frame_set_frame_range_get(tng_data, frame_set, first_frame, - last_frame)); -} - -tng_function_status DECLSPECDLLEXPORT tng_molecule_init_(const tng_trajectory_t tng_data, - tng_molecule_t molecule) -{ - return(tng_molecule_init(tng_data, molecule)); -} - -tng_function_status DECLSPECDLLEXPORT tng_molecule_destroy_ - (const tng_trajectory_t tng_data, - tng_molecule_t molecule) -{ - return(tng_molecule_destroy(tng_data, molecule)); -} - -tng_function_status DECLSPECDLLEXPORT tng_molecule_add_(tng_trajectory_t tng_data, - const char *name, - tng_molecule_t *molecule, - int name_len) -{ - char *n = malloc(name_len + 1); - tng_function_status stat; - - strncpy(n, name, name_len); - n[name_len] = 0; - stat = tng_molecule_add(tng_data, n, molecule); - free(n); - return(stat); -} - -tng_function_status DECLSPECDLLEXPORT tng_molecule_name_set_(tng_trajectory_t tng_data, - tng_molecule_t molecule, - const char *new_name, - int name_len) -{ - char *name = malloc(name_len + 1); - tng_function_status stat; - - strncpy(name, new_name, name_len); - name[name_len] = 0; - stat = tng_molecule_name_set(tng_data, molecule, name); - free(name); - return(stat); -} - -tng_function_status DECLSPECDLLEXPORT tng_molecule_cnt_get_(tng_trajectory_t tng_data, - tng_molecule_t molecule, - int64_t *cnt) -{ - return(tng_molecule_cnt_get(tng_data, molecule, cnt)); -} - -tng_function_status DECLSPECDLLEXPORT tng_molecule_cnt_set_(tng_trajectory_t tng_data, - tng_molecule_t molecule, - int64_t *cnt) -{ - return(tng_molecule_cnt_set(tng_data, molecule, *cnt)); -} - -tng_function_status DECLSPECDLLEXPORT tng_molecule_find_(tng_trajectory_t tng_data, - const char *name, - int64_t nr, - tng_molecule_t *molecule, - int name_len) -{ - char *n = malloc(name_len + 1); - tng_function_status stat; - - strncpy(n, name, name_len); - n[name_len] = 0; - stat = tng_molecule_find(tng_data, n, id, molecule); - free(n); - return(stat); -} - -tng_function_status DECLSPECDLLEXPORT tng_molecule_chain_find_(tng_trajectory_t tng_data, - tng_molecule_t molecule, - const char *name, - int64_t id, - tng_chain_t *chain, - int name_len) -{ - char *n = malloc(name_len + 1); - tng_function_status stat; - - strncpy(n, name, name_len); - n[name_len] = 0; - stat = tng_molecule_chain_find(tng_data, molecule, n, id, chain); - free(n); - return(stat); -} - -tng_function_status DECLSPECDLLEXPORT tng_molecule_chain_add_(tng_trajectory_t tng_data, - tng_molecule_t molecule, - const char *name, - tng_chain_t *chain, - int name_len) -{ - char *n = malloc(name_len + 1); - tng_function_status stat; - - strncpy(n, name, name_len); - n[name_len] = 0; - stat = tng_molecule_chain_add(tng_data, molecule, n, chain); - free(n); - return(stat); -} - -tng_function_status DECLSPECDLLEXPORT tng_chain_name_set_(tng_trajectory_t tng_data, - tng_chain_t chain, - const char *new_name, - int name_len) -{ - char *name = malloc(name_len + 1); - tng_function_status stat; - - strncpy(name, new_name, name_len); - name[name_len] = 0; - stat = tng_chain_name_set(tng_data, chain, name); - free(name); - return(stat); -} - -tng_function_status DECLSPECDLLEXPORT tng_chain_residue_add_(tng_trajectory_t tng_data, - tng_chain_t chain, - const char *name, - tng_residue_t *residue, - int name_len) -{ - char *n = malloc(name_len + 1); - tng_function_status stat; - - strncpy(n, name, name_len); - n[name_len] = 0; - stat = tng_chain_residue_add(tng_data, chain, n, residue); - free(n); - return(stat); -} - -tng_function_status DECLSPECDLLEXPORT tng_residue_name_set_(tng_trajectory_t tng_data, - tng_residue_t residue, - const char *new_name, - int name_len) -{ - char *name = malloc(name_len + 1); - tng_function_status stat; - - strncpy(name, new_name, name_len); - name[name_len] = 0; - stat = tng_residue_name_set(tng_data, residue, name); - free(name); - return(stat); -} - -tng_function_status DECLSPECDLLEXPORT tng_residue_atom_add_(tng_trajectory_t tng_data, - tng_residue_t residue, - const char *atom_name, - const char *atom_type, - tng_atom_t *atom, - int name_len, - int type_len) -{ - char *name = malloc(name_len + 1); - char *type = malloc(type_len + 1); - tng_function_status stat; - - strncpy(name, atom_name, name_len); - strncpy(type, atom_type, type_len); - name[name_len] = 0; - type[type_len] = 0; - stat = tng_residue_atom_add(tng_data, residue, name, type, atom); - free(name); - free(type); - return(stat); -} - -tng_function_status DECLSPECDLLEXPORT tng_atom_name_set_(tng_trajectory_t tng_data, - tng_atom_t atom, - const char *new_name, - int name_len) -{ - char *name = malloc(name_len + 1); - tng_function_status stat; - - strncpy(name, new_name, name_len); - name[name_len] = 0; - stat = tng_atom_name_set(tng_data, atom, name); - free(name); - return(stat); -} - -tng_function_status DECLSPECDLLEXPORT tng_atom_type_set_(tng_trajectory_t tng_data, - tng_atom_t atom, - const char *new_type, - int type_len) -{ - char *type = malloc(type_len + 1); - tng_function_status stat; - - strncpy(type, new_type, type_len); - type[type_len] = 0; - stat = tng_atom_type_set(tng_data, atom, type); - free(type); - return(stat); -} - -tng_function_status DECLSPECDLLEXPORT tng_molecule_name_of_particle_nr_get_ - (const tng_trajectory_t tng_data, - const int64_t nr, - char *name, - int max_len) -{ - return(tng_molecule_name_of_particle_nr_get(tng_data, nr, name, max_len)); -} - -tng_function_status DECLSPECDLLEXPORT tng_chain_name_of_particle_nr_get_ - (const tng_trajectory_t tng_data, - const int64_t nr, - char *name, - int max_len) -{ - return(tng_chain_name_of_particle_nr_get(tng_data, nr, name, max_len)); -} - -tng_function_status DECLSPECDLLEXPORT tng_residue_name_of_particle_nr_get_ - (const tng_trajectory_t tng_data, - const int64_t nr, - char *name, - int max_len) -{ - return(tng_residue_name_of_particle_nr_get(tng_data, nr, name, max_len)); -} - -tng_function_status DECLSPECDLLEXPORT tng_atom_name_of_particle_nr_get_ - (const tng_trajectory_t tng_data, - const int64_t nr, - char *name, - int max_len) -{ - return(tng_atom_name_of_particle_nr_get(tng_data, nr, name, max_len)); -} - -tng_function_status DECLSPECDLLEXPORT tng_atom_type_of_particle_nr_get_ - (const tng_trajectory_t tng_data, - const int64_t nr, - char *type, - int max_len) -{ - return(tng_atom_type_of_particle_nr_get(tng_data, nr, type, max_len)); -} - -tng_function_status DECLSPECDLLEXPORT tng_particle_mapping_add_ - (tng_trajectory_t tng_data, - const int64_t *first_particle_number, - const int64_t *n_particles, - const int64_t *mapping_table) -{ - return(tng_particle_mapping_add(tng_data, *first_particle_number, - *n_particles, mapping_table)); -} - -tng_function_status DECLSPECDLLEXPORT tng_file_headers_read_(tng_trajectory_t tng_data, - const char *hash_mode) -{ - return(tng_file_headers_read(tng_data, *hash_mode)); -} - -tng_function_status DECLSPECDLLEXPORT tng_file_headers_write_ - (tng_trajectory_t tng_data, - const char *hash_mode) -{ - return(tng_file_headers_write(tng_data, *hash_mode)); -} - -tng_function_status DECLSPECDLLEXPORT tng_block_read_next_ - (tng_trajectory_t tng_data, - tng_gen_block_t block_data, - const char *hash_mode) -{ - return(tng_block_read_next(tng_data, block_data, *hash_mode)); -} - -tng_function_status DECLSPECDLLEXPORT tng_frame_set_read_next_ - (tng_trajectory_t tng_data, - const char *hash_mode) -{ - return(tng_frame_set_read_next(tng_data, *hash_mode)); -} - -tng_function_status DECLSPECDLLEXPORT tng_frame_set_write_(tng_trajectory_t tng_data, - const char *hash_mode) -{ - return(tng_frame_set_write(tng_data, *hash_mode)); -} - -tng_function_status DECLSPECDLLEXPORT tng_frame_set_new_(tng_trajectory_t tng_data, - const int64_t *first_frame, - const int64_t *n_frames) -{ - return(tng_frame_set_new(tng_data, *first_frame, *n_frames)); -} - -tng_function_status DECLSPECDLLEXPORT tng_frame_set_with_time_new_ - (tng_trajectory_t tng_data, - const int64_t *first_frame, - const int64_t *n_frames, - const double *first_frame_time) -{ - return(tng_frame_set_new(tng_data, *first_frame, *n_frames, - *first_frame_time)); -} - -tng_function_status DECLSPECDLLEXPORT tng_frame_set_first_frame_time_set_ - (tng_trajectory_t tng_data, - const double *first_frame_time) -{ - return(tng_frame_set_first_frame_time_set(tng_data, *first_frame_time)); -} - -tng_function_status DECLSPECDLLEXPORT tng_data_block_add_ - (tng_trajectory_t tng_data, - const int64_t *id, - const char *block_name, - const char *datatype, - const char *block_type_flag, - int64_t *n_frames, - const int64_t *n_values_per_frame, - const int64_t *stride_length, - const int64_t *codec_id, - void *new_data, - int name_len) -{ - char *name = malloc(name_len + 1); - tng_function_status stat; - - strncpy(name, block_name, name_len); - name[name_len] = 0; - stat = tng_data_block_add(tng_data, *id, name, *datatype, *block_type_flag, - *n_frames, *n_values_per_frame, *stride_length, - *codec_id, new_data); - free(name); - return(stat); -} - -tng_function_status DECLSPECDLLEXPORT tng_particle_data_block_add_ - (tng_trajectory_t tng_data, - const int64_t *id, - const char *block_name, - const char *datatype, - const char *block_type_flag, - int64_t *n_frames, - const int64_t *n_values_per_frame, - const int64_t *stride_length, - const int64_t *first_particle_number, - const int64_t *n_particles, - const int64_t *codec_id, - void *new_data, - int name_len) -{ - char *name = malloc(name_len + 1); - tng_function_status stat; - - strncpy(name, block_name, name_len); - name[name_len] = 0; - stat = tng_particle_data_block_add(tng_data, *id, name, *datatype, - *block_type_flag, *n_frames, - *n_values_per_frame, *stride_length, - *first_particle_number, *n_particles, - *codec_id, new_data); - free(name); - return(stat); -} - -tng_function_status DECLSPECDLLEXPORT tng_frame_data_write_ - (tng_trajectory_t tng_data, - const int64_t *frame_nr, - const int64_t *block_id, - const void *data, - const char *hash_mode) -{ - return(tng_frame_data_write(tng_data, *frame_nr, *block_id, data, - *hash_mode)); -} - -tng_function_status DECLSPECDLLEXPORT tng_frame_particle_data_write_ - (tng_trajectory_t tng_data, - const int64_t *frame_nr, - const int64_t *block_id, - const int64_t *val_first_particle, - const int64_t *val_n_particles, - const void *data, - const char *hash_mode) -{ - return(tng_frame_particle_data_write(tng_data, *frame_nr, *block_id, - *val_first_particle, *val_n_particles, - data, *hash_mode)); -} - -tng_function_status DECLSPECDLLEXPORT tng_data_values_free_ - (const tng_trajectory_t tng_data, - union data_values **values, - const int64_t *n_frames, - const int64_t *n_values_per_frame, - const char *type) -{ - return(tng_data_values_free(tng_data, values, *n_frames, - *n_values_per_frame, *type)); -} - -tng_function_status DECLSPECDLLEXPORT tng_particle_data_values_free_ - (const tng_trajectory_t tng_data, - union data_values ***values, - const int64_t *n_frames, - const int64_t *n_particles, - const int64_t *n_values_per_frame, - const char *type) -{ - return(tng_particle_data_values_free(tng_data, values, *n_frames, *n_particles, - *n_values_per_frame, *type)); -} - -tng_function_status DECLSPECDLLEXPORT tng_data_get_ - (tng_trajectory_t tng_data, - const int64_t *block_id, - union data_values ***values, - int64_t *n_frames, - int64_t *n_values_per_frame, - char *type) -{ - return(tng_data_get(tng_data, *block_id, values, n_frames, - n_values_per_frame, type)); -} - -tng_function_status DECLSPECDLLEXPORT tng_data_interval_get_ - (tng_trajectory_t tng_data, - const int64_t *block_id, - const int64_t *start_frame_nr, - const int64_t *end_frame_nr, - const char *hash_mode, - union data_values ***values, - int64_t *n_values_per_frame, - char *type) -{ - return(tng_data_interval_get(tng_data, *block_id, *start_frame_nr, - *end_frame_nr, *hash_mode, values, - n_values_per_frame, type)); -} - -tng_function_status DECLSPECDLLEXPORT tng_particle_data_get_ - (tng_trajectory_t tng_data, - const int64_t *block_id, - union data_values ****values, - int64_t *n_frames, - int64_t *n_particles, - int64_t *n_values_per_frame, - char *type) -{ - return(tng_particle_data_get(tng_data, *block_id, values, n_frames, - n_particles, n_values_per_frame, type)); -} - -tng_function_status DECLSPECDLLEXPORT tng_particle_data_interval_get_ - (tng_trajectory_t tng_data, - const int64_t *block_id, - const int64_t *start_frame_nr, - const int64_t *end_frame_nr, - const char *hash_mode, - union data_values ****values, - int64_t *n_particles, - int64_t *n_values_per_frame, - char *type) -{ - return(tng_particle_data_interval_get(tng_data, *block_id, *start_frame_nr, - *end_frame_nr, *hash_mode, values, - n_particles, n_values_per_frame, - type)); -} - -tng_function_status DECLSPECDLLEXPORT tng_time_get_str_ - (const tng_trajectory_t tng_data, - char *time, int64_t str_len) -{ - return(tng_time_get_str(tng_data, time)); -} - -tng_function_status DECLSPECDLLEXPORT tng_util_trajectory_open_ - (const char *filename, const char *mode, - tng_trajectory_t *tng_data_p) -{ - return(tng_util_trajectory_open(filename, mode, tng_data_p)); -} - -tng_function_status DECLSPECDLLEXPORT tng_util_trajectory_close_ - (tng_trajectory_t *tng_data_p) -{ - return(tng_util_trajectory_close(tng_data_p)); -} - -tng_function_status DECLSPECDLLEXPORT tng_util_pos_read_ - (tng_trajectory_t tng_data, - float **positions, - int64_t *stride_length) -{ - return(tng_util_pos_read(tng_data, positions, stride_length)); -} - -tng_function_status DECLSPECDLLEXPORT tng_util_vel_read_ - (tng_trajectory_t tng_data, - float **velocities, - int64_t *stride_length) -{ - return(tng_util_vel_read(tng_data, velocities, stride_length)); -} - -tng_function_status DECLSPECDLLEXPORT tng_util_force_read_ - (tng_trajectory_t tng_data, - float **forces, - int64_t *stride_length) -{ - return(tng_util_force_read(tng_data, forces, stride_length)); -} - -tng_function_status DECLSPECDLLEXPORT tng_util_box_shape_read_ - (tng_trajectory_t tng_data, - float **box_shape, - int64_t *stride_length) -{ - return(tng_util_box_shape_read(tng_data, box_shape, stride_length)); -} - -tng_function_status DECLSPECDLLEXPORT tng_util_pos_read_range_ - (tng_trajectory_t tng_data, - const int64_t *first_frame, - const int64_t *last_frame, - float **positions, - int64_t *stride_length) -{ - return(tng_util_pos_read_range(tng_data, *first_frame, *last_frame, - positions, stride_length)); -} - -tng_function_status DECLSPECDLLEXPORT tng_util_vel_read_range_ - (tng_trajectory_t tng_data, - const int64_t *first_frame, - const int64_t *last_frame, - float **velocities, - int64_t *stride_length) -{ - return(tng_util_vel_read_range(tng_data, *first_frame, *last_frame, - velocities, stride_length)); -} - -tng_function_status DECLSPECDLLEXPORT tng_util_force_read_range_ - (tng_trajectory_t tng_data, - const int64_t *first_frame, - const int64_t *last_frame, - float **forces, - int64_t *stride_length) -{ - return(tng_util_force_read_range(tng_data, *first_frame, *last_frame, - forces, stride_length)); -} - -tng_function_status DECLSPECDLLEXPORT tng_util_box_shape_read_range_ - (tng_trajectory_t tng_data, - const int64_t *first_frame, - const int64_t *last_frame, - float **box_shape, - int64_t *stride_length) -{ - return(tng_util_box_shape_read_range(tng_data, *first_frame, *last_frame, - box_shape, stride_length)); -} - -tng_function_status DECLSPECDLLEXPORT tng_util_generic_write_frequency_set_ - (tng_trajectory_t tng_data, - const int64_t *f, - const int64_t *n_values_per_frame, - const int64_t *block_id, - const char *block_name, - const char *particle_dependency, - const char *compression) -{ - return(tng_util_generic_write_frequency_set(tng_data, *f, - *n_values_per_frame, *block_id, - block_name, - *particle_dependency, - *compression)); -} - -tng_function_status DECLSPECDLLEXPORT tng_util_pos_write_frequency_set_ - (tng_trajectory_t tng_data, - const int64_t *f) -{ - return(tng_util_pos_write_frequency_set(tng_data, *f)); -} - -tng_function_status DECLSPECDLLEXPORT tng_util_vel_write_frequency_set_ - (tng_trajectory_t tng_data, - const int64_t *f) -{ - return(tng_util_vel_write_frequency_set(tng_data, *f)); -} - -tng_function_status DECLSPECDLLEXPORT tng_util_force_write_frequency_set_ - (tng_trajectory_t tng_data, - const int64_t *f) -{ - return(tng_util_force_write_frequency_set(tng_data, *f)); -} - -tng_function_status DECLSPECDLLEXPORT tng_util_box_shape_write_frequency_set_ - (tng_trajectory_t tng_data, - const int64_t *f) -{ - return(tng_util_box_shape_write_frequency_set(tng_data, *f)); -} - -tng_function_status DECLSPECDLLEXPORT tng_util_generic_write_ - (tng_trajectory_t tng_data, - const int64_t *frame_nr, - const float *values, - const int64_t *n_values_per_frame, - const int64_t *block_id, - const char *block_name, - const char *particle_dependency, - const char *compression) -{ - return(tng_util_generic_write(tng_data, *frame_nr, values, - *n_values_per_frame, *block_id, block_name, - *particle_dependency, *compression)); -} - -tng_function_status DECLSPECDLLEXPORT tng_util_pos_write_ - (tng_trajectory_t tng_data, - const int64_t *frame_nr, - const float *positions) -{ - return(tng_util_vel_write(tng_data, *frame_nr, positions)); -} - -tng_function_status DECLSPECDLLEXPORT tng_util_vel_write_ - (tng_trajectory_t tng_data, - const int64_t *frame_nr, - const float *velocities) -{ - return(tng_util_vel_write(tng_data, *frame_nr, velocities)); -} - -tng_function_status DECLSPECDLLEXPORT tng_util_force_write_ - (tng_trajectory_t tng_data, - const int64_t *frame_nr, - const float *forces) -{ - return(tng_util_force_write(tng_data, *frame_nr, forces)); -} - -tng_function_status DECLSPECDLLEXPORT tng_util_box_shape_write_ - (tng_trajectory_t tng_data, - const int64_t *frame_nr, - const float *box_shape) -{ - return(tng_util_box_shape_write(tng_data, *frame_nr, box_shape)); -} - -tng_function_status DECLSPECDLLEXPORT tng_util_pos_with_time_write_ - (tng_trajectory_t tng_data, - const int64_t *frame_nr, - const int64_t *time, - const float *positions) -{ - return(tng_util_pos_with_time_write(tng_data, *frame_nr, *time, - positions)); -} - -tng_function_status DECLSPECDLLEXPORT tng_util_vel_with_time_write_ - (tng_trajectory_t tng_data, - const int64_t *frame_nr, - const int64_t *time, - const float *velocities) -{ - return(tng_util_vel_with_time_write(tng_data, *frame_nr, *time, - velocities)); -} - -tng_function_status DECLSPECDLLEXPORT tng_util_force_with_time_write_ - (tng_trajectory_t tng_data, - const int64_t *frame_nr, - const int64_t *time, - const float *forces) -{ - return(tng_util_force_with_time_write(tng_data, *frame_nr, *time, - forces)); -} - -tng_function_status DECLSPECDLLEXPORT tng_util_box_shape_with_time_write_ - (tng_trajectory_t tng_data, - const int64_t *frame_nr, - const int64_t *time, - const float *box_shape) -{ - return(tng_util_box_shape_with_time_write(tng_data, *frame_nr, *time, - box_shape)); -} - -#endif diff --git a/src/lib/tng_io_fortran.c b/src/lib/tng_io_fortran.c new file mode 100644 index 0000000..9b5a94f --- /dev/null +++ b/src/lib/tng_io_fortran.c @@ -0,0 +1,1123 @@ +/* This code is part of the tng binary trajectory format. + * + * VERSION 1.1 + * + * Written by Magnus Lundborg + * Copyright (c) 2012, The GROMACS development team. + * Check out http://www.gromacs.org for more information. + * + * + * This program is free software; you can redistribute it and/or + * modify it under the terms of the GNU Lesser General Public License + * as published by the Free Software Foundation; either version 2.1 + * of the License, or (at your option) any later version. + */ + +#include "tng_io.h" + +/* The following is for calling the library from fortran */ + +tng_function_status DECLSPECDLLEXPORT tng_trajectory_init_(tng_trajectory_t *tng_data_p) +{ + return(tng_trajectory_init(tng_data_p)); +} + +tng_function_status DECLSPECDLLEXPORT tng_trajectory_destroy_(tng_trajectory_t *tng_data_p) +{ + return(tng_trajectory_destroy(tng_data_p)); +} + +tng_function_status DECLSPECDLLEXPORT tng_trajectory_init_from_src_(tng_trajectory_t src, + tng_trajectory_t *dest_p) +{ + return(tng_trajectory_init_from_src(src, dest_p)); +} + +tng_function_status DECLSPECDLLEXPORT tng_input_file_get_(const tng_trajectory_t tng_data, + char *file_name, const int max_len) +{ + return(tng_input_file_get(tng_data, file_name, max_len)); +} + +tng_function_status DECLSPECDLLEXPORT tng_input_file_set_(tng_trajectory_t tng_data, + const char *file_name, int name_len) +{ + char *name = malloc(name_len + 1); + tng_function_status stat; + + strncpy(name, file_name, name_len); + name[name_len] = 0; + stat = tng_input_file_set(tng_data, name); + free(name); + return(stat); +} + +tng_function_status DECLSPECDLLEXPORT tng_output_file_get_(const tng_trajectory_t tng_data, + char *file_name, const int max_len) +{ + return(tng_output_file_get(tng_data, file_name, max_len)); +} + +tng_function_status DECLSPECDLLEXPORT tng_output_file_set_(tng_trajectory_t tng_data, + const char *file_name, int name_len) +{ + char *name = malloc(name_len + 1); + tng_function_status stat; + + strncpy(name, file_name, name_len); + name[name_len] = 0; + stat = tng_output_file_set(tng_data, name); + free(name); + return(stat); +} + +tng_function_status DECLSPECDLLEXPORT tng_first_program_name_get_(const tng_trajectory_t tng_data, + char *name, const int max_len) +{ + return(tng_first_program_name_get(tng_data, name, max_len)); +} + +tng_function_status DECLSPECDLLEXPORT tng_output_file_endianness_get_ + (tng_trajectory_t tng_data, tng_file_endianness *endianness) +{ + return(tng_output_file_endianness_get(tng_data, endianness)); +} + +tng_function_status DECLSPECDLLEXPORT tng_output_file_endianness_set_ + (tng_trajectory_t tng_data, const tng_file_endianness *endianness) +{ + return(tng_output_file_endianness_set(tng_data, *endianness)); +} + +tng_function_status DECLSPECDLLEXPORT tng_first_program_name_set_(tng_trajectory_t tng_data, + const char *new_name, + int name_len) +{ + char *name = malloc(name_len + 1); + tng_function_status stat; + + strncpy(name, new_name, name_len); + name[name_len] = 0; + stat = tng_first_program_name_set(tng_data, name); + free(name); + return(stat); +} + +tng_function_status DECLSPECDLLEXPORT tng_last_program_name_get_(const tng_trajectory_t tng_data, + char *name, const int max_len) +{ + return(tng_last_program_name_get(tng_data, name, max_len)); +} + +tng_function_status DECLSPECDLLEXPORT tng_last_program_name_set_(tng_trajectory_t tng_data, + const char *new_name, + int name_len) +{ + char *name = malloc(name_len + 1); + tng_function_status stat; + + strncpy(name, new_name, name_len); + name[name_len] = 0; + stat = tng_last_program_name_set(tng_data, name); + free(name); + return(stat); +} + +tng_function_status DECLSPECDLLEXPORT tng_first_user_name_get_(const tng_trajectory_t tng_data, + char *name, const int max_len) +{ + return(tng_first_user_name_get(tng_data, name, max_len)); +} + +tng_function_status DECLSPECDLLEXPORT tng_first_user_name_set_(tng_trajectory_t tng_data, + const char *new_name, + int name_len) +{ + char *name = malloc(name_len + 1); + tng_function_status stat; + + strncpy(name, new_name, name_len); + name[name_len] = 0; + stat = tng_first_user_name_set(tng_data, name); + free(name); + return(stat); +} + +tng_function_status DECLSPECDLLEXPORT tng_last_user_name_get_(const tng_trajectory_t tng_data, + char *name, const int max_len) +{ + return(tng_last_user_name_get(tng_data, name, max_len)); +} + +tng_function_status DECLSPECDLLEXPORT tng_last_user_name_set_(tng_trajectory_t tng_data, + const char *new_name, + int name_len) +{ + char *name = malloc(name_len + 1); + tng_function_status stat; + + strncpy(name, new_name, name_len); + name[name_len] = 0; + stat = tng_last_user_name_set(tng_data, name); + free(name); + return(stat); +} + +tng_function_status DECLSPECDLLEXPORT tng_first_computer_name_get_(const tng_trajectory_t tng_data, + char *name, const int max_len) +{ + return(tng_first_computer_name_get(tng_data, name, max_len)); +} + +tng_function_status DECLSPECDLLEXPORT tng_first_computer_name_set_(tng_trajectory_t tng_data, + const char *new_name, + int name_len) +{ + char *name = malloc(name_len + 1); + tng_function_status stat; + + strncpy(name, new_name, name_len); + name[name_len] = 0; + stat = tng_first_computer_name_set(tng_data, name); + free(name); + return(stat); +} + +tng_function_status DECLSPECDLLEXPORT tng_last_computer_name_get_(const tng_trajectory_t tng_data, + char *name, const int max_len) +{ + return(tng_last_computer_name_get(tng_data, name, max_len)); +} + +tng_function_status DECLSPECDLLEXPORT tng_last_computer_name_set_(tng_trajectory_t tng_data, + const char *new_name, + int name_len) +{ + char *name = malloc(name_len + 1); + tng_function_status stat; + + strncpy(name, new_name, name_len); + name[name_len] = 0; + stat = tng_last_computer_name_set(tng_data, name); + free(name); + return(stat); +} + +tng_function_status DECLSPECDLLEXPORT tng_first_signature_get_ + (const tng_trajectory_t tng_data, + char *signature, const int max_len) +{ + return(tng_first_signature_get(tng_data, signature, max_len)); +} + +tng_function_status DECLSPECDLLEXPORT tng_first_signature_set_(tng_trajectory_t tng_data, + const char *signature, + int sign_len) +{ + char *sign = malloc(sign_len + 1); + tng_function_status stat; + + strncpy(sign, signature, sign_len); + sign[sign_len] = 0; + stat = tng_first_signature_set(tng_data, sign); + free(sign); + return(stat); +} + +tng_function_status DECLSPECDLLEXPORT tng_last_signature_get_ + (const tng_trajectory_t tng_data, + char *signature, const int max_len) +{ + return(tng_last_signature_get(tng_data, signature, max_len)); +} + +tng_function_status DECLSPECDLLEXPORT tng_last_signature_set_ + (tng_trajectory_t tng_data, + const char *signature, + int sign_len) +{ + char *sign = malloc(sign_len + 1); + tng_function_status stat; + + strncpy(sign, signature, sign_len); + sign[sign_len] = 0; + stat = tng_last_signature_set(tng_data, sign); + free(sign); + return(stat); +} + +tng_function_status DECLSPECDLLEXPORT tng_forcefield_name_get_ + (const tng_trajectory_t tng_data, + char *name, const int max_len) +{ + return(tng_forcefield_name_get(tng_data, name, max_len)); +} + +tng_function_status DECLSPECDLLEXPORT tng_forcefield_name_set_ + (tng_trajectory_t tng_data, + const char *new_name, + int name_len) +{ + char *name = malloc(name_len + 1); + tng_function_status stat; + + strncpy(name, new_name, name_len); + name[name_len] = 0; + stat = tng_forcefield_name_set(tng_data, name); + free(name); + return(stat); +} + +tng_function_status DECLSPECDLLEXPORT tng_medium_stride_length_get_ + (const tng_trajectory_t tng_data, + int64_t *len) +{ + return(tng_medium_stride_length_get(tng_data, len)); +} + +tng_function_status DECLSPECDLLEXPORT tng_medium_stride_length_set_ + (tng_trajectory_t tng_data, + const int64_t *len) +{ + return(tng_medium_stride_length_set(tng_data, *len)); +} + +tng_function_status DECLSPECDLLEXPORT tng_long_stride_length_get_ + (const tng_trajectory_t tng_data, + int64_t *len) +{ + return(tng_long_stride_length_get(tng_data, len)); +} + +tng_function_status DECLSPECDLLEXPORT tng_long_stride_length_set_ + (tng_trajectory_t tng_data, + const int64_t *len) +{ + return(tng_long_stride_length_set(tng_data, *len)); +} + +tng_function_status DECLSPECDLLEXPORT tng_time_per_frame_get_ + (const tng_trajectory_t tng_data, + double *time) +{ + return(tng_time_per_frame_get(tng_data, time)); +} + +tng_function_status DECLSPECDLLEXPORT tng_time_per_frame_set_ + (tng_trajectory_t tng_data, + const double *time) +{ + return(tng_time_per_frame_set(tng_data, *time)); +} + +tng_function_status DECLSPECDLLEXPORT tng_input_file_len_get_ + (const tng_trajectory_t tng_data, + int64_t *len) +{ + return(tng_input_file_len_get(tng_data, len)); +} + +tng_function_status DECLSPECDLLEXPORT tng_num_frames_get_ + (const tng_trajectory_t tng_data, + int64_t *n) +{ + return(tng_num_frames_get(tng_data, n)); +} + +tng_function_status DECLSPECDLLEXPORT tng_num_particles_get_ + (const tng_trajectory_t tng_data, + int64_t *n) +{ + return(tng_num_particles_get(tng_data, n)); +} + +tng_function_status DECLSPECDLLEXPORT tng_num_molecules_get_ + (const tng_trajectory_t tng_data, + int64_t *n) +{ + return(tng_num_molecules_get(tng_data, n)); +} + +tng_function_status DECLSPECDLLEXPORT tng_distance_unit_exponential_get_ + (const tng_trajectory_t tng_data, + int64_t *exp) +{ + return(tng_distance_unit_exponential_get(tng_data, exp)); +} + +tng_function_status DECLSPECDLLEXPORT tng_distance_unit_exponential_set_ + (const tng_trajectory_t tng_data, + const int64_t *exp) +{ + return(tng_distance_unit_exponential_set(tng_data, *exp)); +} + +tng_function_status DECLSPECDLLEXPORT tng_num_frames_per_frame_set_get_ + (const tng_trajectory_t tng_data, + int64_t *n) +{ + return(tng_num_frames_per_frame_set_get(tng_data, n)); +} + +tng_function_status DECLSPECDLLEXPORT tng_num_frames_per_frame_set_set_ + (const tng_trajectory_t tng_data, + int64_t *n) +{ + return(tng_num_frames_per_frame_set_set(tng_data, *n)); +} + +tng_function_status DECLSPECDLLEXPORT tng_num_frame_sets_get_ + (const tng_trajectory_t tng_data, + int64_t *n) +{ + return(tng_num_frame_sets_get(tng_data, n)); +} + +tng_function_status DECLSPECDLLEXPORT tng_current_frame_set_get_ + (tng_trajectory_t tng_data, + tng_trajectory_frame_set_t *frame_set_p) +{ + return(tng_current_frame_set_get(tng_data, frame_set_p)); +} + +tng_function_status DECLSPECDLLEXPORT tng_frame_set_nr_find_(tng_trajectory_t tng_data, + const int64_t *nr) +{ + return(tng_frame_set_nr_find(tng_data, *nr)); +} + +tng_function_status DECLSPECDLLEXPORT tng_frame_set_of_frame_find_ + (tng_trajectory_t tng_data, + const int64_t *frame) +{ + return(tng_frame_set_of_frame_find(tng_data, *frame)); +} + +tng_function_status DECLSPECDLLEXPORT tng_frame_set_next_frame_set_file_pos_get_ + (const tng_trajectory_t tng_data, + const tng_trajectory_frame_set_t frame_set, + int64_t *pos) +{ + return(tng_frame_set_next_frame_set_file_pos_get(tng_data, frame_set, pos)); +} + +tng_function_status DECLSPECDLLEXPORT tng_frame_set_prev_frame_set_file_pos_get_ + (const tng_trajectory_t tng_data, + const tng_trajectory_frame_set_t frame_set, + int64_t *pos) +{ + return(tng_frame_set_prev_frame_set_file_pos_get(tng_data, frame_set, pos)); +} + +tng_function_status DECLSPECDLLEXPORT tng_frame_set_frame_range_get_ + (const tng_trajectory_t tng_data, + const tng_trajectory_frame_set_t frame_set, + int64_t *first_frame, + int64_t *last_frame) +{ + return(tng_frame_set_frame_range_get(tng_data, frame_set, first_frame, + last_frame)); +} + +tng_function_status DECLSPECDLLEXPORT tng_molecule_init_(const tng_trajectory_t tng_data, + tng_molecule_t molecule) +{ + return(tng_molecule_init(tng_data, molecule)); +} + +tng_function_status DECLSPECDLLEXPORT tng_molecule_destroy_ + (const tng_trajectory_t tng_data, + tng_molecule_t molecule) +{ + return(tng_molecule_destroy(tng_data, molecule)); +} + +tng_function_status DECLSPECDLLEXPORT tng_molecule_add_(tng_trajectory_t tng_data, + const char *name, + tng_molecule_t *molecule, + int name_len) +{ + char *n = malloc(name_len + 1); + tng_function_status stat; + + strncpy(n, name, name_len); + n[name_len] = 0; + stat = tng_molecule_add(tng_data, n, molecule); + free(n); + return(stat); +} + +tng_function_status DECLSPECDLLEXPORT tng_molecule_name_set_(tng_trajectory_t tng_data, + tng_molecule_t molecule, + const char *new_name, + int name_len) +{ + char *name = malloc(name_len + 1); + tng_function_status stat; + + strncpy(name, new_name, name_len); + name[name_len] = 0; + stat = tng_molecule_name_set(tng_data, molecule, name); + free(name); + return(stat); +} + +tng_function_status DECLSPECDLLEXPORT tng_molecule_cnt_get_(tng_trajectory_t tng_data, + tng_molecule_t molecule, + int64_t *cnt) +{ + return(tng_molecule_cnt_get(tng_data, molecule, cnt)); +} + +tng_function_status DECLSPECDLLEXPORT tng_molecule_cnt_set_(tng_trajectory_t tng_data, + tng_molecule_t molecule, + int64_t *cnt) +{ + return(tng_molecule_cnt_set(tng_data, molecule, *cnt)); +} + +tng_function_status DECLSPECDLLEXPORT tng_molecule_find_(tng_trajectory_t tng_data, + const char *name, + int64_t nr, + tng_molecule_t *molecule, + int name_len) +{ + char *n = malloc(name_len + 1); + tng_function_status stat; + + strncpy(n, name, name_len); + n[name_len] = 0; + stat = tng_molecule_find(tng_data, n, nr, molecule); + free(n); + return(stat); +} + +tng_function_status DECLSPECDLLEXPORT tng_molecule_chain_find_(tng_trajectory_t tng_data, + tng_molecule_t molecule, + const char *name, + int64_t id, + tng_chain_t *chain, + int name_len) +{ + char *n = malloc(name_len + 1); + tng_function_status stat; + + strncpy(n, name, name_len); + n[name_len] = 0; + stat = tng_molecule_chain_find(tng_data, molecule, n, id, chain); + free(n); + return(stat); +} + +tng_function_status DECLSPECDLLEXPORT tng_molecule_chain_add_(tng_trajectory_t tng_data, + tng_molecule_t molecule, + const char *name, + tng_chain_t *chain, + int name_len) +{ + char *n = malloc(name_len + 1); + tng_function_status stat; + + strncpy(n, name, name_len); + n[name_len] = 0; + stat = tng_molecule_chain_add(tng_data, molecule, n, chain); + free(n); + return(stat); +} + +tng_function_status DECLSPECDLLEXPORT tng_chain_name_set_(tng_trajectory_t tng_data, + tng_chain_t chain, + const char *new_name, + int name_len) +{ + char *name = malloc(name_len + 1); + tng_function_status stat; + + strncpy(name, new_name, name_len); + name[name_len] = 0; + stat = tng_chain_name_set(tng_data, chain, name); + free(name); + return(stat); +} + +tng_function_status DECLSPECDLLEXPORT tng_chain_residue_add_(tng_trajectory_t tng_data, + tng_chain_t chain, + const char *name, + tng_residue_t *residue, + int name_len) +{ + char *n = malloc(name_len + 1); + tng_function_status stat; + + strncpy(n, name, name_len); + n[name_len] = 0; + stat = tng_chain_residue_add(tng_data, chain, n, residue); + free(n); + return(stat); +} + +tng_function_status DECLSPECDLLEXPORT tng_residue_name_set_(tng_trajectory_t tng_data, + tng_residue_t residue, + const char *new_name, + int name_len) +{ + char *name = malloc(name_len + 1); + tng_function_status stat; + + strncpy(name, new_name, name_len); + name[name_len] = 0; + stat = tng_residue_name_set(tng_data, residue, name); + free(name); + return(stat); +} + +tng_function_status DECLSPECDLLEXPORT tng_residue_atom_add_(tng_trajectory_t tng_data, + tng_residue_t residue, + const char *atom_name, + const char *atom_type, + tng_atom_t *atom, + int name_len, + int type_len) +{ + char *name = malloc(name_len + 1); + char *type = malloc(type_len + 1); + tng_function_status stat; + + strncpy(name, atom_name, name_len); + strncpy(type, atom_type, type_len); + name[name_len] = 0; + type[type_len] = 0; + stat = tng_residue_atom_add(tng_data, residue, name, type, atom); + free(name); + free(type); + return(stat); +} + +tng_function_status DECLSPECDLLEXPORT tng_atom_name_set_(tng_trajectory_t tng_data, + tng_atom_t atom, + const char *new_name, + int name_len) +{ + char *name = malloc(name_len + 1); + tng_function_status stat; + + strncpy(name, new_name, name_len); + name[name_len] = 0; + stat = tng_atom_name_set(tng_data, atom, name); + free(name); + return(stat); +} + +tng_function_status DECLSPECDLLEXPORT tng_atom_type_set_(tng_trajectory_t tng_data, + tng_atom_t atom, + const char *new_type, + int type_len) +{ + char *type = malloc(type_len + 1); + tng_function_status stat; + + strncpy(type, new_type, type_len); + type[type_len] = 0; + stat = tng_atom_type_set(tng_data, atom, type); + free(type); + return(stat); +} + +tng_function_status DECLSPECDLLEXPORT tng_molecule_name_of_particle_nr_get_ + (const tng_trajectory_t tng_data, + const int64_t nr, + char *name, + int max_len) +{ + return(tng_molecule_name_of_particle_nr_get(tng_data, nr, name, max_len)); +} + +tng_function_status DECLSPECDLLEXPORT tng_chain_name_of_particle_nr_get_ + (const tng_trajectory_t tng_data, + const int64_t nr, + char *name, + int max_len) +{ + return(tng_chain_name_of_particle_nr_get(tng_data, nr, name, max_len)); +} + +tng_function_status DECLSPECDLLEXPORT tng_residue_name_of_particle_nr_get_ + (const tng_trajectory_t tng_data, + const int64_t nr, + char *name, + int max_len) +{ + return(tng_residue_name_of_particle_nr_get(tng_data, nr, name, max_len)); +} + +tng_function_status DECLSPECDLLEXPORT tng_atom_name_of_particle_nr_get_ + (const tng_trajectory_t tng_data, + const int64_t nr, + char *name, + int max_len) +{ + return(tng_atom_name_of_particle_nr_get(tng_data, nr, name, max_len)); +} + +tng_function_status DECLSPECDLLEXPORT tng_atom_type_of_particle_nr_get_ + (const tng_trajectory_t tng_data, + const int64_t nr, + char *type, + int max_len) +{ + return(tng_atom_type_of_particle_nr_get(tng_data, nr, type, max_len)); +} + +tng_function_status DECLSPECDLLEXPORT tng_particle_mapping_add_ + (tng_trajectory_t tng_data, + const int64_t *first_particle_number, + const int64_t *n_particles, + const int64_t *mapping_table) +{ + return(tng_particle_mapping_add(tng_data, *first_particle_number, + *n_particles, mapping_table)); +} + +tng_function_status DECLSPECDLLEXPORT tng_file_headers_read_(tng_trajectory_t tng_data, + const char *hash_mode) +{ + return(tng_file_headers_read(tng_data, *hash_mode)); +} + +tng_function_status DECLSPECDLLEXPORT tng_file_headers_write_ + (tng_trajectory_t tng_data, + const char *hash_mode) +{ + return(tng_file_headers_write(tng_data, *hash_mode)); +} + +tng_function_status DECLSPECDLLEXPORT tng_block_read_next_ + (tng_trajectory_t tng_data, + tng_gen_block_t block_data, + const char *hash_mode) +{ + return(tng_block_read_next(tng_data, block_data, *hash_mode)); +} + +tng_function_status DECLSPECDLLEXPORT tng_frame_set_read_next_ + (tng_trajectory_t tng_data, + const char *hash_mode) +{ + return(tng_frame_set_read_next(tng_data, *hash_mode)); +} + +tng_function_status DECLSPECDLLEXPORT tng_frame_set_write_(tng_trajectory_t tng_data, + const char *hash_mode) +{ + return(tng_frame_set_write(tng_data, *hash_mode)); +} + +tng_function_status DECLSPECDLLEXPORT tng_frame_set_new_(tng_trajectory_t tng_data, + const int64_t *first_frame, + const int64_t *n_frames) +{ + return(tng_frame_set_new(tng_data, *first_frame, *n_frames)); +} + +tng_function_status DECLSPECDLLEXPORT tng_frame_set_with_time_new_ + (tng_trajectory_t tng_data, + const int64_t *first_frame, + const int64_t *n_frames, + const double *first_frame_time) +{ + return(tng_frame_set_with_time_new(tng_data, *first_frame, *n_frames, + *first_frame_time)); +} + +tng_function_status DECLSPECDLLEXPORT tng_frame_set_first_frame_time_set_ + (tng_trajectory_t tng_data, + const double *first_frame_time) +{ + return(tng_frame_set_first_frame_time_set(tng_data, *first_frame_time)); +} + +tng_function_status DECLSPECDLLEXPORT tng_data_block_add_ + (tng_trajectory_t tng_data, + const int64_t *id, + const char *block_name, + const char *datatype, + const char *block_type_flag, + int64_t *n_frames, + const int64_t *n_values_per_frame, + const int64_t *stride_length, + const int64_t *codec_id, + void *new_data, + int name_len) +{ + char *name = malloc(name_len + 1); + tng_function_status stat; + + strncpy(name, block_name, name_len); + name[name_len] = 0; + stat = tng_data_block_add(tng_data, *id, name, *datatype, *block_type_flag, + *n_frames, *n_values_per_frame, *stride_length, + *codec_id, new_data); + free(name); + return(stat); +} + +tng_function_status DECLSPECDLLEXPORT tng_particle_data_block_add_ + (tng_trajectory_t tng_data, + const int64_t *id, + const char *block_name, + const char *datatype, + const char *block_type_flag, + int64_t *n_frames, + const int64_t *n_values_per_frame, + const int64_t *stride_length, + const int64_t *first_particle_number, + const int64_t *n_particles, + const int64_t *codec_id, + void *new_data, + int name_len) +{ + char *name = malloc(name_len + 1); + tng_function_status stat; + + strncpy(name, block_name, name_len); + name[name_len] = 0; + stat = tng_particle_data_block_add(tng_data, *id, name, *datatype, + *block_type_flag, *n_frames, + *n_values_per_frame, *stride_length, + *first_particle_number, *n_particles, + *codec_id, new_data); + free(name); + return(stat); +} + +tng_function_status DECLSPECDLLEXPORT tng_frame_data_write_ + (tng_trajectory_t tng_data, + const int64_t *frame_nr, + const int64_t *block_id, + const void *data, + const char *hash_mode) +{ + return(tng_frame_data_write(tng_data, *frame_nr, *block_id, data, + *hash_mode)); +} + +tng_function_status DECLSPECDLLEXPORT tng_frame_particle_data_write_ + (tng_trajectory_t tng_data, + const int64_t *frame_nr, + const int64_t *block_id, + const int64_t *val_first_particle, + const int64_t *val_n_particles, + const void *data, + const char *hash_mode) +{ + return(tng_frame_particle_data_write(tng_data, *frame_nr, *block_id, + *val_first_particle, *val_n_particles, + data, *hash_mode)); +} + +tng_function_status DECLSPECDLLEXPORT tng_data_values_free_ + (const tng_trajectory_t tng_data, + union data_values **values, + const int64_t *n_frames, + const int64_t *n_values_per_frame, + const char *type) +{ + return(tng_data_values_free(tng_data, values, *n_frames, + *n_values_per_frame, *type)); +} + +tng_function_status DECLSPECDLLEXPORT tng_particle_data_values_free_ + (const tng_trajectory_t tng_data, + union data_values ***values, + const int64_t *n_frames, + const int64_t *n_particles, + const int64_t *n_values_per_frame, + const char *type) +{ + return(tng_particle_data_values_free(tng_data, values, *n_frames, *n_particles, + *n_values_per_frame, *type)); +} + +tng_function_status DECLSPECDLLEXPORT tng_data_get_ + (tng_trajectory_t tng_data, + const int64_t *block_id, + union data_values ***values, + int64_t *n_frames, + int64_t *n_values_per_frame, + char *type) +{ + return(tng_data_get(tng_data, *block_id, values, n_frames, + n_values_per_frame, type)); +} + +tng_function_status DECLSPECDLLEXPORT tng_data_interval_get_ + (tng_trajectory_t tng_data, + const int64_t *block_id, + const int64_t *start_frame_nr, + const int64_t *end_frame_nr, + const char *hash_mode, + union data_values ***values, + int64_t *n_values_per_frame, + char *type) +{ + return(tng_data_interval_get(tng_data, *block_id, *start_frame_nr, + *end_frame_nr, *hash_mode, values, + n_values_per_frame, type)); +} + +tng_function_status DECLSPECDLLEXPORT tng_particle_data_get_ + (tng_trajectory_t tng_data, + const int64_t *block_id, + union data_values ****values, + int64_t *n_frames, + int64_t *n_particles, + int64_t *n_values_per_frame, + char *type) +{ + return(tng_particle_data_get(tng_data, *block_id, values, n_frames, + n_particles, n_values_per_frame, type)); +} + +tng_function_status DECLSPECDLLEXPORT tng_particle_data_interval_get_ + (tng_trajectory_t tng_data, + const int64_t *block_id, + const int64_t *start_frame_nr, + const int64_t *end_frame_nr, + const char *hash_mode, + union data_values ****values, + int64_t *n_particles, + int64_t *n_values_per_frame, + char *type) +{ + return(tng_particle_data_interval_get(tng_data, *block_id, *start_frame_nr, + *end_frame_nr, *hash_mode, values, + n_particles, n_values_per_frame, + type)); +} + +tng_function_status DECLSPECDLLEXPORT tng_time_get_str_ + (const tng_trajectory_t tng_data, + char *time, int64_t str_len) +{ + return(tng_time_get_str(tng_data, time)); +} + +tng_function_status DECLSPECDLLEXPORT tng_util_trajectory_open_ + (const char *filename, const char *mode, + tng_trajectory_t *tng_data_p) +{ + return(tng_util_trajectory_open(filename, *mode, tng_data_p)); +} + +tng_function_status DECLSPECDLLEXPORT tng_util_trajectory_close_ + (tng_trajectory_t *tng_data_p) +{ + return(tng_util_trajectory_close(tng_data_p)); +} + +tng_function_status DECLSPECDLLEXPORT tng_util_pos_read_ + (tng_trajectory_t tng_data, + float **positions, + int64_t *stride_length) +{ + return(tng_util_pos_read(tng_data, positions, stride_length)); +} + +tng_function_status DECLSPECDLLEXPORT tng_util_vel_read_ + (tng_trajectory_t tng_data, + float **velocities, + int64_t *stride_length) +{ + return(tng_util_vel_read(tng_data, velocities, stride_length)); +} + +tng_function_status DECLSPECDLLEXPORT tng_util_force_read_ + (tng_trajectory_t tng_data, + float **forces, + int64_t *stride_length) +{ + return(tng_util_force_read(tng_data, forces, stride_length)); +} + +tng_function_status DECLSPECDLLEXPORT tng_util_box_shape_read_ + (tng_trajectory_t tng_data, + float **box_shape, + int64_t *stride_length) +{ + return(tng_util_box_shape_read(tng_data, box_shape, stride_length)); +} + +tng_function_status DECLSPECDLLEXPORT tng_util_pos_read_range_ + (tng_trajectory_t tng_data, + const int64_t *first_frame, + const int64_t *last_frame, + float **positions, + int64_t *stride_length) +{ + return(tng_util_pos_read_range(tng_data, *first_frame, *last_frame, + positions, stride_length)); +} + +tng_function_status DECLSPECDLLEXPORT tng_util_vel_read_range_ + (tng_trajectory_t tng_data, + const int64_t *first_frame, + const int64_t *last_frame, + float **velocities, + int64_t *stride_length) +{ + return(tng_util_vel_read_range(tng_data, *first_frame, *last_frame, + velocities, stride_length)); +} + +tng_function_status DECLSPECDLLEXPORT tng_util_force_read_range_ + (tng_trajectory_t tng_data, + const int64_t *first_frame, + const int64_t *last_frame, + float **forces, + int64_t *stride_length) +{ + return(tng_util_force_read_range(tng_data, *first_frame, *last_frame, + forces, stride_length)); +} + +tng_function_status DECLSPECDLLEXPORT tng_util_box_shape_read_range_ + (tng_trajectory_t tng_data, + const int64_t *first_frame, + const int64_t *last_frame, + float **box_shape, + int64_t *stride_length) +{ + return(tng_util_box_shape_read_range(tng_data, *first_frame, *last_frame, + box_shape, stride_length)); +} + +tng_function_status DECLSPECDLLEXPORT tng_util_generic_write_frequency_set_ + (tng_trajectory_t tng_data, + const int64_t *f, + const int64_t *n_values_per_frame, + const int64_t *block_id, + const char *block_name, + const char *particle_dependency, + const char *compression) +{ + return(tng_util_generic_write_frequency_set(tng_data, *f, + *n_values_per_frame, *block_id, + block_name, + *particle_dependency, + *compression)); +} + +tng_function_status DECLSPECDLLEXPORT tng_util_pos_write_frequency_set_ + (tng_trajectory_t tng_data, + const int64_t *f) +{ + return(tng_util_pos_write_frequency_set(tng_data, *f)); +} + +tng_function_status DECLSPECDLLEXPORT tng_util_vel_write_frequency_set_ + (tng_trajectory_t tng_data, + const int64_t *f) +{ + return(tng_util_vel_write_frequency_set(tng_data, *f)); +} + +tng_function_status DECLSPECDLLEXPORT tng_util_force_write_frequency_set_ + (tng_trajectory_t tng_data, + const int64_t *f) +{ + return(tng_util_force_write_frequency_set(tng_data, *f)); +} + +tng_function_status DECLSPECDLLEXPORT tng_util_box_shape_write_frequency_set_ + (tng_trajectory_t tng_data, + const int64_t *f) +{ + return(tng_util_box_shape_write_frequency_set(tng_data, *f)); +} + +tng_function_status DECLSPECDLLEXPORT tng_util_generic_write_ + (tng_trajectory_t tng_data, + const int64_t *frame_nr, + const float *values, + const int64_t *n_values_per_frame, + const int64_t *block_id, + const char *block_name, + const char *particle_dependency, + const char *compression) +{ + return(tng_util_generic_write(tng_data, *frame_nr, values, + *n_values_per_frame, *block_id, block_name, + *particle_dependency, *compression)); +} + +tng_function_status DECLSPECDLLEXPORT tng_util_pos_write_ + (tng_trajectory_t tng_data, + const int64_t *frame_nr, + const float *positions) +{ + return(tng_util_vel_write(tng_data, *frame_nr, positions)); +} + +tng_function_status DECLSPECDLLEXPORT tng_util_vel_write_ + (tng_trajectory_t tng_data, + const int64_t *frame_nr, + const float *velocities) +{ + return(tng_util_vel_write(tng_data, *frame_nr, velocities)); +} + +tng_function_status DECLSPECDLLEXPORT tng_util_force_write_ + (tng_trajectory_t tng_data, + const int64_t *frame_nr, + const float *forces) +{ + return(tng_util_force_write(tng_data, *frame_nr, forces)); +} + +tng_function_status DECLSPECDLLEXPORT tng_util_box_shape_write_ + (tng_trajectory_t tng_data, + const int64_t *frame_nr, + const float *box_shape) +{ + return(tng_util_box_shape_write(tng_data, *frame_nr, box_shape)); +} + +tng_function_status DECLSPECDLLEXPORT tng_util_pos_with_time_write_ + (tng_trajectory_t tng_data, + const int64_t *frame_nr, + const int64_t *time, + const float *positions) +{ + return(tng_util_pos_with_time_write(tng_data, *frame_nr, *time, + positions)); +} + +tng_function_status DECLSPECDLLEXPORT tng_util_vel_with_time_write_ + (tng_trajectory_t tng_data, + const int64_t *frame_nr, + const int64_t *time, + const float *velocities) +{ + return(tng_util_vel_with_time_write(tng_data, *frame_nr, *time, + velocities)); +} + +tng_function_status DECLSPECDLLEXPORT tng_util_force_with_time_write_ + (tng_trajectory_t tng_data, + const int64_t *frame_nr, + const int64_t *time, + const float *forces) +{ + return(tng_util_force_with_time_write(tng_data, *frame_nr, *time, + forces)); +} + +tng_function_status DECLSPECDLLEXPORT tng_util_box_shape_with_time_write_ + (tng_trajectory_t tng_data, + const int64_t *frame_nr, + const int64_t *time, + const float *box_shape) +{ + return(tng_util_box_shape_with_time_write(tng_data, *frame_nr, *time, + box_shape)); +} diff --git a/src/tests/CMakeLists.txt b/src/tests/CMakeLists.txt index 4abc7d3..bbd8203 100644 --- a/src/tests/CMakeLists.txt +++ b/src/tests/CMakeLists.txt @@ -79,8 +79,8 @@ if(TNG_BUILD_EXAMPLES) if(OPENMP_FOUND) add_executable(md_openmp_f md_openmp.f) target_link_libraries(md_openmp_f tng_io ${OpenMP_LIBS}) + set_property(TARGET md_openmp_f PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_RUNTIME_OUTPUT_DIRECTORY}/examples) endif() endif() - set_property(TARGET md_openmp_f PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_RUNTIME_OUTPUT_DIRECTORY}/examples) endif() endif() |