diff options
Diffstat (limited to 'src')
| -rw-r--r-- | src/lib/tng_io.c | 22 | ||||
| -rw-r--r-- | src/lib/tng_io.h | 633 |
2 files changed, 607 insertions, 48 deletions
diff --git a/src/lib/tng_io.c b/src/lib/tng_io.c index 0f7baf6..bd8b6fd 100644 --- a/src/lib/tng_io.c +++ b/src/lib/tng_io.c @@ -6116,7 +6116,7 @@ tng_function_status tng_output_file_set(tng_trajectory_t tng_data, tng_function_status tng_first_program_name_set(tng_trajectory_t tng_data, - const char *new_name) + const char *new_name) { int len; @@ -6144,7 +6144,7 @@ tng_function_status tng_first_program_name_set(tng_trajectory_t tng_data, } tng_function_status tng_last_program_name_set(tng_trajectory_t tng_data, - const char *new_name) + const char *new_name) { int len; @@ -6172,7 +6172,7 @@ tng_function_status tng_last_program_name_set(tng_trajectory_t tng_data, } tng_function_status tng_first_user_name_set(tng_trajectory_t tng_data, - const char *new_name) + const char *new_name) { int len; @@ -6200,7 +6200,7 @@ tng_function_status tng_first_user_name_set(tng_trajectory_t tng_data, } tng_function_status tng_last_user_name_set(tng_trajectory_t tng_data, - const char *new_name) + const char *new_name) { int len; @@ -6228,7 +6228,7 @@ tng_function_status tng_last_user_name_set(tng_trajectory_t tng_data, } tng_function_status tng_first_computer_name_set(tng_trajectory_t tng_data, - const char *new_name) + const char *new_name) { int len; @@ -6256,7 +6256,7 @@ tng_function_status tng_first_computer_name_set(tng_trajectory_t tng_data, } tng_function_status tng_last_computer_name_set(tng_trajectory_t tng_data, - const char *new_name) + const char *new_name) { int len; @@ -6284,7 +6284,7 @@ tng_function_status tng_last_computer_name_set(tng_trajectory_t tng_data, } tng_function_status tng_first_signature_set(tng_trajectory_t tng_data, - const char *signature) + const char *signature) { int len; @@ -6312,7 +6312,7 @@ tng_function_status tng_first_signature_set(tng_trajectory_t tng_data, } tng_function_status tng_last_signature_set(tng_trajectory_t tng_data, - const char *signature) + const char *signature) { int len; @@ -6368,7 +6368,7 @@ tng_function_status tng_forcefield_name_set(tng_trajectory_t tng_data, } tng_function_status tng_medium_stride_length_get(const tng_trajectory_t tng_data, - int64_t *len) + int64_t *len) { *len = tng_data->medium_stride_length; @@ -6376,7 +6376,7 @@ tng_function_status tng_medium_stride_length_get(const tng_trajectory_t tng_data } tng_function_status tng_medium_stride_length_set(tng_trajectory_t tng_data, - int64_t len) + const int64_t len) { if(len >= tng_data->long_stride_length) { @@ -6396,7 +6396,7 @@ tng_function_status tng_long_stride_length_get(const tng_trajectory_t tng_data, } tng_function_status tng_long_stride_length_set(tng_trajectory_t tng_data, - int64_t len) + const int64_t len) { if(len <= tng_data->medium_stride_length) { diff --git a/src/lib/tng_io.h b/src/lib/tng_io.h index 22891e4..c049218 100644 --- a/src/lib/tng_io.h +++ b/src/lib/tng_io.h @@ -184,6 +184,10 @@ extern "C" * has occurred or TNG_CRITICAL (2) if a major error has occured. */ tng_function_status tng_trajectory_init(tng_trajectory_t *tng_data_p); +tng_function_status tng_trajectory_init_(tng_trajectory_t *tng_data_p) +{ + return(tng_trajectory_init(tng_data_p)); +} /** * @brief Clean up a trajectory data container. @@ -194,6 +198,10 @@ tng_function_status tng_trajectory_init(tng_trajectory_t *tng_data_p); * has occurred or TNG_CRITICAL (2) if a major error has occured. */ tng_function_status tng_trajectory_destroy(tng_trajectory_t *tng_data_p); +tng_function_status tng_trajectory_destroy_(tng_trajectory_t *tng_data_p) +{ + return(tng_trajectory_destroy(tng_data_p)); +} /** * @brief Set the name of the input file. @@ -204,6 +212,18 @@ tng_function_status tng_trajectory_destroy(tng_trajectory_t *tng_data_p); */ tng_function_status tng_input_file_set(tng_trajectory_t tng_data, const char *file_name); +tng_function_status 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); +} /** * @brief Set the name of the output file. @@ -214,6 +234,18 @@ tng_function_status tng_input_file_set(tng_trajectory_t tng_data, */ tng_function_status tng_output_file_set(tng_trajectory_t tng_data, const char *file_name); +tng_function_status 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); +} /** * @brief Set the name of the program used when creating the trajectory. @@ -224,6 +256,19 @@ tng_function_status tng_output_file_set(tng_trajectory_t tng_data, */ tng_function_status tng_first_program_name_set(tng_trajectory_t tng_data, const char *new_name); +tng_function_status 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); +} /** * @brief Set the name of the program used when last modifying the trajectory. @@ -234,6 +279,20 @@ tng_function_status tng_first_program_name_set(tng_trajectory_t tng_data, */ tng_function_status tng_last_program_name_set(tng_trajectory_t tng_data, const char *new_name); +tng_function_status 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); +} + /** * @brief Set the name of the user who created the trajectory. @@ -244,6 +303,19 @@ tng_function_status tng_last_program_name_set(tng_trajectory_t tng_data, */ tng_function_status tng_first_user_name_set(tng_trajectory_t tng_data, const char *new_name); +tng_function_status 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); +} /** * @brief Set the name of the user who last modified the trajectory. @@ -254,6 +326,20 @@ tng_function_status tng_first_user_name_set(tng_trajectory_t tng_data, */ tng_function_status tng_last_user_name_set(tng_trajectory_t tng_data, const char *new_name); +tng_function_status 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); +} + /** * @brief Set the name of the computer used when creating the trajectory. @@ -264,6 +350,19 @@ tng_function_status tng_last_user_name_set(tng_trajectory_t tng_data, */ tng_function_status tng_first_computer_name_set(tng_trajectory_t tng_data, const char *new_name); +tng_function_status 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); +} /** * @brief Set the name of the computer used when last modifying the trajectory. @@ -274,6 +373,19 @@ tng_function_status tng_first_computer_name_set(tng_trajectory_t tng_data, */ tng_function_status tng_last_computer_name_set(tng_trajectory_t tng_data, const char *new_name); +tng_function_status 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); +} /** * @brief Set the pgp_signature of the user creating the trajectory. @@ -284,6 +396,19 @@ tng_function_status tng_last_computer_name_set(tng_trajectory_t tng_data, */ tng_function_status tng_first_signature_set(tng_trajectory_t tng_data, const char *signature); +tng_function_status 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); +} /** * @brief Set the pgp_signature of the user last modifying the trajectory. @@ -294,6 +419,19 @@ tng_function_status tng_first_signature_set(tng_trajectory_t tng_data, */ tng_function_status tng_last_signature_set(tng_trajectory_t tng_data, const char *signature); +tng_function_status 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); +} /** * @brief Set the name of the forcefield used in the trajectory. @@ -304,6 +442,19 @@ tng_function_status tng_last_signature_set(tng_trajectory_t tng_data, */ tng_function_status tng_forcefield_name_set(tng_trajectory_t tng_data, const char *new_name); +tng_function_status 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); +} /** * @brief Get the medium stride length of the trajectory. @@ -313,7 +464,12 @@ tng_function_status tng_forcefield_name_set(tng_trajectory_t tng_data, * has occurred or TNG_CRITICAL (2) if a major error has occured. */ tng_function_status tng_medium_stride_length_get(const tng_trajectory_t tng_data, - int64_t *len); + int64_t *len); +tng_function_status tng_medium_stride_length_get_(const tng_trajectory_t tng_data, + int64_t *len) +{ + return(tng_medium_stride_length_get(tng_data, len)); +} /** * @brief Set the medium stride length of the trajectory. @@ -323,7 +479,12 @@ tng_function_status tng_medium_stride_length_get(const tng_trajectory_t tng_data * has occurred or TNG_CRITICAL (2) if a major error has occured. */ tng_function_status tng_medium_stride_length_set(tng_trajectory_t tng_data, - int64_t len); + const int64_t len); +tng_function_status tng_medium_stride_length_set_(tng_trajectory_t tng_data, + const int64_t *len) +{ + return(tng_medium_stride_length_set(tng_data, *len)); +} /** * @brief Get the long stride length of the trajectory. @@ -334,6 +495,11 @@ tng_function_status tng_medium_stride_length_set(tng_trajectory_t tng_data, */ tng_function_status tng_long_stride_length_get(const tng_trajectory_t tng_data, int64_t *len); +tng_function_status tng_long_stride_length_get_(const tng_trajectory_t tng_data, + int64_t *len) +{ + return(tng_long_stride_length_get(tng_data, len)); +} /** * @brief Set the long stride length of the trajectory. @@ -343,7 +509,12 @@ tng_function_status tng_long_stride_length_get(const tng_trajectory_t tng_data, * has occurred or TNG_CRITICAL (2) if a major error has occured. */ tng_function_status tng_long_stride_length_set(tng_trajectory_t tng_data, - int64_t len); + const int64_t len); +tng_function_status tng_long_stride_length_set_(tng_trajectory_t tng_data, + const int64_t *len) +{ + return(tng_long_stride_length_set(tng_data, *len)); +} /** * @brief Get the reading position of the input file. @@ -354,6 +525,11 @@ tng_function_status tng_long_stride_length_set(tng_trajectory_t tng_data, */ tng_function_status tng_input_file_pos_get(const tng_trajectory_t tng_data, int64_t *pos); +tng_function_status tng_input_file_pos_get_(const tng_trajectory_t tng_data, + int64_t *pos) +{ + return(tng_input_file_pos_get(tng_data, pos)); +} /** * @brief Get the writing position of the output file. @@ -364,6 +540,11 @@ tng_function_status tng_input_file_pos_get(const tng_trajectory_t tng_data, */ tng_function_status tng_output_file_pos_get(const tng_trajectory_t tng_data, int64_t *pos); +tng_function_status tng_output_file_pos_get_(const tng_trajectory_t tng_data, + int64_t *pos) +{ + return(tng_output_file_pos_get(tng_data, pos)); +} /** * @brief Get the length of the input file. @@ -374,6 +555,11 @@ tng_function_status tng_output_file_pos_get(const tng_trajectory_t tng_data, */ tng_function_status tng_input_file_len_get(const tng_trajectory_t tng_data, int64_t *len); +tng_function_status tng_input_file_len_get_(const tng_trajectory_t tng_data, + int64_t *len) +{ + return(tng_input_file_len_get(tng_data, len)); +} /** * @brief Get the current number of particles. @@ -386,6 +572,11 @@ tng_function_status tng_input_file_len_get(const tng_trajectory_t tng_data, */ tng_function_status tng_num_particles_get(const tng_trajectory_t tng_data, int64_t *n); +tng_function_status tng_num_particles_get_(const tng_trajectory_t tng_data, + int64_t *n) +{ + return(tng_num_particles_get(tng_data, n)); +} /** * @brief Get the current total number of molecules. @@ -398,6 +589,12 @@ tng_function_status tng_num_particles_get(const tng_trajectory_t tng_data, */ tng_function_status tng_num_molecules_get(const tng_trajectory_t tng_data, int64_t *n); +tng_function_status tng_num_molecules_get_(const tng_trajectory_t tng_data, + int64_t *n) +{ + return(tng_num_molecules_get(tng_data, n)); +} + /** * @brief Get the number of frames per frame set. @@ -407,8 +604,15 @@ tng_function_status tng_num_molecules_get(const tng_trajectory_t tng_data, * @return TNG_SUCCESS (0) if successful, TNG_FAILURE (1) if a minor error * has occurred or TNG_CRITICAL (2) if a major error has occured. */ -tng_function_status tng_num_frames_per_frame_set_get(const tng_trajectory_t tng_data, - int64_t *n); +tng_function_status tng_num_frames_per_frame_set_get + (const tng_trajectory_t tng_data, + int64_t *n); +tng_function_status 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)); +} /** * @brief Get the current trajectory frame set. @@ -420,6 +624,12 @@ tng_function_status tng_num_frames_per_frame_set_get(const tng_trajectory_t tng_ tng_function_status tng_current_frame_set_get (const tng_trajectory_t tng_data, tng_trajectory_frame_set_t frame_set); +tng_function_status tng_current_frame_set_get_ + (const tng_trajectory_t tng_data, + tng_trajectory_frame_set_t frame_set) +{ + return(tng_current_frame_set_get(tng_data, frame_set)); +} /** @@ -433,6 +643,11 @@ tng_function_status tng_current_frame_set_get */ tng_function_status tng_frame_set_find(tng_trajectory_t tng_data, const int64_t frame); +tng_function_status tng_frame_set_find_(tng_trajectory_t tng_data, + const int64_t *frame) +{ + return(tng_frame_set_find(tng_data, *frame)); +} /** * @brief Get the file position of the next frame set in the input file. @@ -445,6 +660,12 @@ tng_function_status tng_frame_set_find(tng_trajectory_t tng_data, tng_function_status tng_frame_set_next_frame_set_file_pos_get (const tng_trajectory_frame_set_t frame_set, int64_t *pos); +tng_function_status tng_frame_set_next_frame_set_file_pos_get_ + (const tng_trajectory_frame_set_t frame_set, + int64_t *pos) +{ + return(tng_frame_set_next_frame_set_file_pos_get(frame_set, pos)); +} /** * @brief Get the file position of the previous frame set in the input file. @@ -457,6 +678,12 @@ tng_function_status tng_frame_set_next_frame_set_file_pos_get tng_function_status tng_frame_set_prev_frame_set_file_pos_get (const tng_trajectory_frame_set_t frame_set, int64_t *pos); +tng_function_status tng_frame_set_prev_frame_set_file_pos_get_ + (const tng_trajectory_frame_set_t frame_set, + int64_t *pos) +{ + return(tng_frame_set_prev_frame_set_file_pos_get(frame_set, pos)); +} /** * @brief Setup a molecule container. @@ -465,6 +692,10 @@ tng_function_status tng_frame_set_prev_frame_set_file_pos_get * has occurred or TNG_CRITICAL (2) if a major error has occured. */ tng_function_status tng_molecule_init(tng_molecule_t molecule); +tng_function_status tng_molecule_init_(tng_molecule_t molecule) +{ + return(tng_molecule_init(molecule)); +} /** * @brief Clean up a molecule container. @@ -475,7 +706,10 @@ tng_function_status tng_molecule_init(tng_molecule_t molecule); * has occurred or TNG_CRITICAL (2) if a major error has occured. */ tng_function_status tng_molecule_destroy(tng_molecule_t molecule); - +tng_function_status tng_molecule_destroy_(tng_molecule_t molecule) +{ + return(tng_molecule_destroy(molecule)); +} /** * @brief Add a molecule to the trajectory. @@ -488,6 +722,20 @@ tng_function_status tng_molecule_destroy(tng_molecule_t molecule); tng_function_status tng_molecule_add(tng_trajectory_t tng_data, const char *name, tng_molecule_t *molecule); +tng_function_status 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); +} /** * @brief Set the name of a molecule. @@ -500,6 +748,20 @@ tng_function_status tng_molecule_add(tng_trajectory_t tng_data, tng_function_status tng_molecule_name_set(tng_trajectory_t tng_data, tng_molecule_t molecule, const char *new_name); +tng_function_status 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); +} /** * @brief Get the count of a molecule. @@ -512,6 +774,12 @@ tng_function_status tng_molecule_name_set(tng_trajectory_t tng_data, tng_function_status tng_molecule_cnt_get(tng_trajectory_t tng_data, tng_molecule_t molecule, int64_t *cnt); +tng_function_status 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)); +} /** * @brief Set the count of a molecule. @@ -524,6 +792,12 @@ tng_function_status tng_molecule_cnt_get(tng_trajectory_t tng_data, tng_function_status tng_molecule_cnt_set(tng_trajectory_t tng_data, tng_molecule_t molecule, int64_t cnt); +tng_function_status 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)); +} /** * @brief Add a chain to a molecule. @@ -535,9 +809,24 @@ tng_function_status tng_molecule_cnt_set(tng_trajectory_t tng_data, * has occurred or TNG_CRITICAL (2) if a major error has occured. */ tng_function_status tng_molecule_chain_add(tng_trajectory_t tng_data, - tng_molecule_t molecule, - const char *name, - tng_chain_t *chain); + tng_molecule_t molecule, + const char *name, + tng_chain_t *chain); +tng_function_status 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); +} /** * @brief Set the name of a chain. @@ -550,6 +839,20 @@ tng_function_status tng_molecule_chain_add(tng_trajectory_t tng_data, tng_function_status tng_chain_name_set(tng_trajectory_t tng_data, tng_chain_t chain, const char *new_name); +tng_function_status 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); +} /** * @brief Add a residue to a chain. @@ -561,9 +864,24 @@ tng_function_status tng_chain_name_set(tng_trajectory_t tng_data, * has occurred or TNG_CRITICAL (2) if a major error has occured. */ tng_function_status tng_chain_residue_add(tng_trajectory_t tng_data, - tng_chain_t chain, - const char *name, - tng_residue_t *residue); + tng_chain_t chain, + const char *name, + tng_residue_t *residue); +tng_function_status 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); +} /** * @brief Set the name of a residue. @@ -576,6 +894,20 @@ tng_function_status tng_chain_residue_add(tng_trajectory_t tng_data, tng_function_status tng_residue_name_set(tng_trajectory_t tng_data, tng_residue_t residue, const char *new_name); +tng_function_status 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); +} /** * @brief Add an atom to a residue. @@ -588,10 +920,31 @@ tng_function_status tng_residue_name_set(tng_trajectory_t tng_data, * has occurred or TNG_CRITICAL (2) if a major error has occured. */ tng_function_status 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); + tng_residue_t residue, + const char *atom_name, + const char *atom_type, + tng_atom_t *atom); +tng_function_status 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); +} /** * @brief Set the name of an atom. @@ -604,6 +957,20 @@ tng_function_status tng_residue_atom_add(tng_trajectory_t tng_data, tng_function_status tng_atom_name_set(tng_trajectory_t tng_data, tng_atom_t atom, const char *new_name); +tng_function_status 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); +} /** * @brief Set the atom type of an atom. @@ -616,6 +983,20 @@ tng_function_status tng_atom_name_set(tng_trajectory_t tng_data, tng_function_status tng_atom_type_set(tng_trajectory_t tng_data, tng_atom_t atom, const char *new_type); +tng_function_status 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); +} /** * @brief Add a particle mapping table. @@ -641,7 +1022,16 @@ tng_function_status tng_particle_mapping_add const int64_t first_particle_number, const int64_t n_particles, const int64_t *mapping_table); - +tng_function_status 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)); +} + /** * @brief Read the header blocks from the input_file of tng_data. * @details The trajectory blocks must be read separately and iteratively in chunks @@ -658,6 +1048,11 @@ tng_function_status tng_particle_mapping_add */ tng_function_status tng_file_headers_read(tng_trajectory_t tng_data, const tng_hash_mode hash_mode); +tng_function_status tng_file_headers_read_(tng_trajectory_t tng_data, + const tng_hash_mode *hash_mode) +{ + return(tng_file_headers_read(tng_data, *hash_mode)); +} /** * @brief Write the header blocks to the output_file of tng_data. @@ -674,6 +1069,11 @@ tng_function_status tng_file_headers_read(tng_trajectory_t tng_data, */ tng_function_status tng_file_headers_write(tng_trajectory_t tng_data, const tng_hash_mode hash_mode); +tng_function_status tng_file_headers_write_(tng_trajectory_t tng_data, + const tng_hash_mode *hash_mode) +{ + return(tng_file_headers_write(tng_data, *hash_mode)); +} /** @@ -695,6 +1095,12 @@ tng_function_status tng_file_headers_write(tng_trajectory_t tng_data, tng_function_status tng_block_read_next(tng_trajectory_t tng_data, tng_gen_block_t block_data, const tng_hash_mode hash_mode); +tng_function_status tng_block_read_next_(tng_trajectory_t tng_data, + tng_gen_block_t block_data, + const tng_hash_mode *hash_mode) +{ + return(tng_block_read_next(tng_data, block_data, *hash_mode)); +} /** @@ -712,6 +1118,11 @@ tng_function_status tng_block_read_next(tng_trajectory_t tng_data, */ tng_function_status tng_frame_set_read_next(tng_trajectory_t tng_data, const tng_hash_mode hash_mode); +tng_function_status tng_frame_set_read_next_(tng_trajectory_t tng_data, + const tng_hash_mode *hash_mode) +{ + return(tng_frame_set_read_next(tng_data, *hash_mode)); +} /** * @brief Write one frame set, including mapping and related data blocks @@ -727,6 +1138,11 @@ tng_function_status tng_frame_set_read_next(tng_trajectory_t tng_data, */ tng_function_status tng_frame_set_write(tng_trajectory_t tng_data, const tng_hash_mode hash_mode); +tng_function_status tng_frame_set_write_(tng_trajectory_t tng_data, + const tng_hash_mode *hash_mode) +{ + return(tng_frame_set_write(tng_data, *hash_mode)); +} /** * @brief Create and initialise a frame set. @@ -740,6 +1156,12 @@ tng_function_status tng_frame_set_write(tng_trajectory_t tng_data, tng_function_status tng_frame_set_new(tng_trajectory_t tng_data, const int64_t first_frame, const int64_t n_frames); +tng_function_status 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)); +} /** * @brief Add a non-particle dependent data block. @@ -763,15 +1185,38 @@ tng_function_status tng_frame_set_new(tng_trajectory_t tng_data, * has occurred or TNG_CRITICAL (2) if a major error has occured. */ tng_function_status tng_data_block_add(tng_trajectory_t tng_data, - const int64_t id, + const int64_t id, + const char *block_name, + const char datatype, + const tng_block_type 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); +tng_function_status tng_data_block_add_(tng_trajectory_t tng_data, + const int64_t *id, const char *block_name, - const char datatype, - const tng_block_type 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); + const char *datatype, + const tng_block_type *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); +} /** @@ -810,6 +1255,34 @@ tng_function_status tng_particle_data_block_add(tng_trajectory_t tng_data, const int64_t n_particles, const int64_t codec_id, void *new_data); +tng_function_status tng_particle_data_block_add_ + (tng_trajectory_t tng_data, + const int64_t *id, + const char *block_name, + const char *datatype, + const tng_block_type *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); +} /** * @brief Write data of one trajectory frame to the output_file of tng_data. @@ -827,10 +1300,19 @@ tng_function_status tng_particle_data_block_add(tng_trajectory_t tng_data, * has occurred or TNG_CRITICAL (2) if a major error has occured. */ tng_function_status tng_frame_data_write(tng_trajectory_t tng_data, - const int64_t frame_nr, - const int64_t block_id, - const void *data, - const tng_hash_mode hash_mode); + const int64_t frame_nr, + const int64_t block_id, + const void *data, + const tng_hash_mode hash_mode); +tng_function_status tng_frame_data_write_(tng_trajectory_t tng_data, + const int64_t *frame_nr, + const int64_t *block_id, + const void *data, + const tng_hash_mode *hash_mode) +{ + return(tng_frame_data_write(tng_data, *frame_nr, *block_id, data, + *hash_mode)); +} /** * @brief Write particle data of one trajectory frame to the output_file of @@ -852,7 +1334,15 @@ tng_function_status tng_frame_particle_data_write(tng_trajectory_t tng_data, const int64_t frame_nr, const int64_t block_id, const void **data, - const tng_hash_mode hash_mode); + const tng_hash_mode hash_mode); +tng_function_status tng_frame_particle_data_write_(tng_trajectory_t tng_data, + const int64_t *frame_nr, + const int64_t *block_id, + const void **data, + const tng_hash_mode *hash_mode) +{ + return(tng_frame_particle_data_write(tng_data, *frame_nr, *block_id, data, *hash_mode)); +} /** * @brief Free data is an array of values (2D). @@ -867,6 +1357,13 @@ tng_function_status tng_data_values_free(union data_values **values, const int64_t n_frames, const int64_t n_values_per_frame, const tng_data_type type); +tng_function_status tng_data_values_free_(union data_values **values, + const int64_t *n_frames, + const int64_t *n_values_per_frame, + const tng_data_type *type) +{ + return(tng_data_values_free(values, *n_frames, *n_values_per_frame, *type)); +} /** * @brief Free data is an array of values (3D). @@ -883,6 +1380,15 @@ tng_function_status tng_particle_data_values_free(union data_values ***values, const int64_t n_particles, const int64_t n_values_per_frame, const tng_data_type type); +tng_function_status tng_particle_data_values_free_(union data_values ***values, + const int64_t *n_frames, + const int64_t *n_particles, + const int64_t *n_values_per_frame, + const tng_data_type *type) +{ + return(tng_particle_data_values_free(values, *n_frames, *n_particles, + *n_values_per_frame, *type)); +} /** * @brief Retrieve non-particle data, from the last read frame set. @@ -909,6 +1415,16 @@ tng_function_status tng_data_get(tng_trajectory_t tng_data, int64_t *n_frames, int64_t *n_values_per_frame, tng_data_type *type); +tng_function_status 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, + tng_data_type *type) +{ + return(tng_data_get(tng_data, *block_id, values, n_frames, + n_values_per_frame, type)); +} /** * @brief Read and retrieve non-particle data, in a specific interval. @@ -936,6 +1452,18 @@ tng_function_status tng_data_interval_get(tng_trajectory_t tng_data, union data_values ***values, int64_t *n_values_per_frame, tng_data_type *type); +tng_function_status 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, + union data_values ***values, + int64_t *n_values_per_frame, + tng_data_type *type) +{ + return(tng_data_interval_get(tng_data, *block_id, *start_frame_nr, + *end_frame_nr, values, n_values_per_frame, + type)); +} /** * @brief Retrieve particle data, from the last read frame set. @@ -968,6 +1496,18 @@ tng_function_status tng_particle_data_get(tng_trajectory_t tng_data, int64_t *n_particles, int64_t *n_values_per_frame, tng_data_type *type); +tng_function_status 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, + tng_data_type *type) +{ + return(tng_particle_data_get(tng_data, *block_id, values, n_frames, + n_particles, n_values_per_frame, type)); +} + /** * @brief Read and retrieve particle data, in a specific interval. @@ -994,13 +1534,26 @@ tng_function_status tng_particle_data_get(tng_trajectory_t tng_data, * has occurred or TNG_CRITICAL (2) if a major error has occured. */ tng_function_status 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, - union data_values ****values, - int64_t *n_particles, - int64_t *n_values_per_frame, - tng_data_type *type); + const int64_t block_id, + const int64_t start_frame_nr, + const int64_t end_frame_nr, + union data_values ****values, + int64_t *n_particles, + int64_t *n_values_per_frame, + tng_data_type *type); +tng_function_status 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, + union data_values ****values, + int64_t *n_particles, + int64_t *n_values_per_frame, + tng_data_type *type) +{ + return(tng_particle_data_interval_get(tng_data, *block_id, *start_frame_nr, + *end_frame_nr, values, n_particles, + n_values_per_frame, type)); +} /** @brief Get the date and time of initial file creation in ISO format (string). * @param tng_data is a trajectory data container. @@ -1011,6 +1564,12 @@ tng_function_status tng_particle_data_interval_get(tng_trajectory_t tng_data, */ tng_function_status tng_time_get_str(const tng_trajectory_t tng_data, char *time); +tng_function_status tng_time_get_str_(const tng_trajectory_t tng_data, + char *time, int64_t str_len) +{ + return(tng_time_get_str(tng_data, time)); +} + #ifdef __cplusplus } /* end extern "C" */ |