diff options
Diffstat (limited to 'src')
| -rw-r--r-- | src/lib/tng_io.c | 3 | ||||
| -rw-r--r-- | src/lib/tng_io.h | 958 |
2 files changed, 543 insertions, 418 deletions
diff --git a/src/lib/tng_io.c b/src/lib/tng_io.c index 3be1863..b542ddd 100644 --- a/src/lib/tng_io.c +++ b/src/lib/tng_io.c @@ -5361,9 +5361,6 @@ tng_function_status tng_trajectory_init(tng_trajectory_t tng_data) tng_data->molecule_cnt_list = 0; tng_data->n_particles = 0; - tng_data->n_id_name_pairs = 0; - tng_data->id_name_pairs = 0; - /* Check the endianness of the computer */ static int32_t endianness_32 = 0x01234567; /* 0x01234567 */ diff --git a/src/lib/tng_io.h b/src/lib/tng_io.h index be8c1b8..96f9b3a 100644 --- a/src/lib/tng_io.h +++ b/src/lib/tng_io.h @@ -1,3 +1,7 @@ +/** @file tng_io.h + * @brief API for input and output of tng trajectory files + */ + #ifndef _TNGIO_H #define _TNGIO_H 1 @@ -95,121 +99,153 @@ extern "C" #endif struct tng_bond { - int64_t from_atom_id; /* One of the atoms of the bond */ - int64_t to_atom_id; /* The other atom of the bond */ + /** One of the atoms of the bond */ + int64_t from_atom_id; + /** The other atom of the bond */ + int64_t to_atom_id; }; struct tng_atom { - tng_residue_t residue; /* The molecule containing this atom */ - int64_t id; /* A unique (per molecule) ID number of the atom */ - char *atom_type; /* The atom_type (depending on the forcefield) */ - char *name; /* The name of the atom */ + /** The residue containing this atom */ + tng_residue_t residue; + /** A unique (per molecule) ID number of the atom */ + int64_t id; + /** The atom_type (depending on the forcefield) */ + char *atom_type; + /** The name of the atom */ + char *name; }; struct tng_residue { - tng_chain_t chain; /* The chain containing this residue */ - int64_t id; /* A unique (per chain) ID number of the residue */ - char *name; /* The name of the residue */ - int64_t n_atoms; /* The number of atoms in the residue */ - tng_atom_t atoms; /* A list of atoms in the residue */ + /** The chain containing this residue */ + tng_chain_t chain; + /** A unique (per chain) ID number of the residue */ + int64_t id; + /** The name of the residue */ + char *name; + /** The number of atoms in the residue */ + int64_t n_atoms; + /** A list of atoms in the residue */ + tng_atom_t atoms; }; struct tng_chain { - tng_molecule_t molecule; /* The molecule containing this chain */ - int64_t id; /* A unique (per molecule) ID number of the - chain */ - char *name; /* The name of the chain */ - int64_t n_residues; /* The number of residues in the chain */ - tng_residue_t residues; /* A list of residues in the chain */ + /** The molecule containing this chain */ + tng_molecule_t molecule; + /** A unique (per molecule) ID number of the chain */ + int64_t id; + /** The name of the chain */ + char *name; + /** The number of residues in the chain */ + int64_t n_residues; + /** A list of residues in the chain */ + tng_residue_t residues; }; struct tng_molecule { - int64_t id; /* A unique ID number of the molecule */ - int64_t quaternary_str; /* Quaternary structure of the molecule. - 1 => monomeric - 2 => dimeric - 3 => trimeric - etc */ - int64_t n_chains; /* The number of chains in the molecule */ - int64_t n_residues; /* The number of residues in the molecule */ - int64_t n_atoms; /* The number of atoms in the molecule */ - int64_t n_bonds; /* The number of bonds in the molecule. - If the bonds are not specified this - value can be 0. */ - char *name; /* The name of the molecule */ - tng_chain_t chains; /* A list of chains in the molecule */ - tng_residue_t residues; /* A list of residues in the molecule */ - tng_atom_t atoms; /* A list of the atoms in the molecule */ - tng_bond_t bonds; /* A list of the bonds in the molecule */ + /** A unique ID number of the molecule */ + int64_t id; + /** Quaternary structure of the molecule. + * 1 => monomeric + * 2 => dimeric + * 3 => trimeric + * etc */ + int64_t quaternary_str; + /** The number of chains in the molecule */ + int64_t n_chains; + /** The number of residues in the molecule */ + int64_t n_residues; + /** The number of atoms in the molecule */ + int64_t n_atoms; + /** The number of bonds in the molecule. If the bonds are not specified this + * value can be 0. */ + int64_t n_bonds; + /** The name of the molecule */ + char *name; + /** A list of chains in the molecule */ + tng_chain_t chains; + /** A list of residues in the molecule */ + tng_residue_t residues; + /** A list of the atoms in the molecule */ + tng_atom_t atoms; + /** A list of the bonds in the molecule */ + tng_bond_t bonds; }; struct tng_gen_block { - int64_t header_contents_size; /* The size of the block header in bytes */ - int64_t block_contents_size; /* The size of the block contents in bytes */ - int64_t id; /* The ID of the block to determine its - type */ - char hash[TNG_HASH_LEN]; /* The MD5 hash of the block to verify - integrity */ - char *name; /* The name of the block */ - int64_t block_version; /* The library version used to write the block */ - char *header_contents; /* The full block header contents */ - char *block_contents; /* The full block contents */ + /** The size of the block header in bytes */ + int64_t header_contents_size; + /** The size of the block contents in bytes */ + int64_t block_contents_size; + /** The ID of the block to determine its type */ + int64_t id; + /** The MD5 hash of the block to verify integrity */ + char hash[TNG_HASH_LEN]; + /** The name of the block */ + char *name; + /** The library version used to write the block */ + int64_t block_version; + /** The full block header contents */ + char *header_contents; + /** The full block contents */ + char *block_contents; }; struct tng_frame_set_toc { - int64_t n_blocks; /* The number of blocks listed in this - table of contents */ - char **block_names; /* A list of block names */ + /** The number of blocks listed in this table of contents */ + int64_t n_blocks; + /** A list of block names */ + char **block_names; }; struct tng_particle_mapping { - int64_t num_first_particle; /* The index number of the first particle - in this mapping block */ - int64_t n_particles; /* The number of particles list in this - mapping block */ - int64_t *real_particle_numbers; /* the mapping of index numbers to the - real particle numbers in the - trajectory */ + /** The index number of the first particle in this mapping block */ + int64_t num_first_particle; + /** The number of particles list in this mapping block */ + int64_t n_particles; + /** the mapping of index numbers to the real particle numbers in the + * trajectory */ + int64_t *real_particle_numbers; }; struct tng_trajectory_frame_set { - struct tng_frame_set_toc contents; /* The table of contents of this frame - set */ - int64_t n_mapping_blocks; /* The number of different particle - mapping blocks present. */ - struct tng_particle_mapping *mappings; /* The atom mappings of this frame - set */ - int64_t first_frame; /* The first frame of this frame set */ - int64_t n_frames; /* The number of frames in this frame - set */ - int64_t *molecule_cnt_list; /* A list of the number of each molecule - type - only used when using variable - number of atoms */ - int64_t n_particles; /* The number of particles/atoms - only - used when using variable number of - atoms */ - int64_t next_frame_set_file_pos; /* The file position of the next frame - set */ - int64_t prev_frame_set_file_pos; /* The file position of the previous - frame set */ - int64_t long_stride_next_frame_set_file_pos; /* The file position of the - frame set one stride step - ahead */ - int64_t long_stride_prev_frame_set_file_pos; /* The file position of the - frame set one stride step - behind */ + /** The table of contents of this frame set */ + struct tng_frame_set_toc contents; + /** The number of different particle mapping blocks present. */ + int64_t n_mapping_blocks; + /** The atom mappings of this frame set */ + struct tng_particle_mapping *mappings; + /** The first frame of this frame set */ + int64_t first_frame; + /** The number of frames in this frame set */ + int64_t n_frames; + /** A list of the number of each molecule type - only used when using + * variable number of atoms */ + int64_t *molecule_cnt_list; + /** The number of particles/atoms - only used when using variable number + * of atoms */ + int64_t n_particles; + /** The file position of the next frame set */ + int64_t next_frame_set_file_pos; + /** The file position of the previous frame set */ + int64_t prev_frame_set_file_pos; + /** The file position of the frame set one stride step ahead */ + int64_t long_stride_next_frame_set_file_pos; + /** The file position of the frame set one stride step behind */ + int64_t long_stride_prev_frame_set_file_pos; /* The data blocks in a frame set are trajectory data blocks */ - int n_particle_data_blocks; /* The number of data blocks - of particle dependent data */ - struct tng_particle_data *tr_particle_data; /* A list of data blocks - containing particle - dependent data */ + /** The number of trajectory data blocks of particle dependent data */ + int n_particle_data_blocks; + /** A list of data blocks containing particle dependent data */ + struct tng_particle_data *tr_particle_data; + /** The number of trajectory data blocks independent of particles */ int n_data_blocks; + /** A list of data blocks containing particle indepdendent data */ struct tng_data *tr_data; }; -/* Data can be either double, float, int or a string */ +/** Data can be either double, float, int or a string */ union data_values { double d; float f; @@ -219,436 +255,516 @@ union data_values { /* FIXME: Should there be a pointer to a tng_gen_block from each data block? */ struct tng_particle_data { - int64_t block_id; /* The block ID of the data block - containing this particle data. - This is used to determine the - kind of data that is stored */ - char *block_name; /* The name of the data block. - This is used to determine the - kind of data that is stored */ - tng_data_type datatype; /* The type of data stored. */ - int64_t first_frame_with_data; /* The first frame number of the - first data point */ - int64_t n_frames; /* The number of frames in this - frame set */ - int64_t n_values_per_frame; /* The number of values stored per - frame */ - int64_t stride_length; /* The number of frames between - each data point - e.g. when - storing sparse data. */ - int64_t codec_id; /* ID of the CODEC used for compression - 0 == no compression. */ - double compression_multiplier; /* The multiplier used for getting - integer values for compression */ - union data_values ***values; /* A 3-dimensional array of values, - sized n_frames x n_particles x - n_values_per_frame */ + /** The block ID of the data block containing this particle data. + * This is used to determine the kind of data that is stored */ + int64_t block_id; + /** The name of the data block. This is used to determine the kind of + * data that is stored */ + char *block_name; + /** The type of data stored. */ + tng_data_type datatype; + /** The first frame number of the first data value */ + int64_t first_frame_with_data; + /** The number of frames in this frame set */ + int64_t n_frames; + /** The number of values stored per frame */ + int64_t n_values_per_frame; + /** The number of frames between each data point - e.g. when + * storing sparse data. */ + int64_t stride_length; + /** ID of the CODEC used for compression 0 == no compression. */ + int64_t codec_id; + /** The multiplier used for getting integer values for compression */ + double compression_multiplier; + /** A 3-dimensional array of values, sized + * n_frames * n_particles * n_values_per_frame */ + union data_values ***values; }; struct tng_data { + /** The ID of the data block */ int64_t block_id; - char *block_name; /* The name of the data block. - This is used to determine the - kind of data that is stored */ - tng_data_type datatype; /* The type of data stored. */ + /** The name of the data block. This is used to determine the kind of + * data that is stored */ + char *block_name; + /** The type of data stored. */ + tng_data_type datatype; + /** The first frame number of the first data value */ int64_t first_frame_with_data; + /** The number of frames in this data block */ int64_t n_frames; + /** The number of values stored per frame */ int64_t n_values_per_frame; + /** The number of frames between each data value, e.g. if storing data + * that is not saved every frame. */ int64_t stride_length; - int64_t codec_id; /* ID of the CODEC used for compression - 0 == no compression. */ + /** ID of the CODEC used for compression. 0 == no compression. */ + int64_t codec_id; + /** Compressed data is stored as integers. This compression multiplier is + * the multiplication factor to convert from integer to float/double */ double compression_multiplier; - union data_values **values; /* A 2-dimensional array of values, - sized n_frames x n_values_per_frame */ + /** A 2-dimensional array of values, sized n_frames * n_values_per_frame */ + union data_values **values; }; struct tng_trajectory { - char *input_file_path; /* The path of the input trajectory file */ - FILE *input_file; /* A handle to the input file */ - long int input_file_pos; /* The reading position of the file */ - long int input_file_len; /* The length of the input file */ - char *output_file_path; /* The path of the output trajectory - file */ - FILE *output_file; /* A handle to the output file */ - long int output_file_pos; /* The writing position of the file */ - - tng_endianness_32 endianness_32; /* The endianness of 32 bit values of - the current computer */ - tng_endianness_64 endianness_64; /* The endianness of 64 bit values of - the current computer */ - - char *program_name; /* The name of the program producing - this trajectory */ - char *forcefield_name; /* The forcefield used in the - simulations */ - char *user_name; /* The name of the user running the - simulations */ - int64_t time; /* The time (n seconds since 1970) when - the file was created */ - char *computer_name; /* The name of the computer on which the - simulations were performed */ - char *pgp_signature; /* The PGP signature of the user creating - the file. */ - char var_num_atoms_flag; /* A flag indicating if the number of atoms - can vary throughout the simulation, e.g. - using a grand canonical ensemble */ - int64_t frame_set_n_frames; /* The number of frames in a frame set. - It is allowed to have frame sets with - fewer frames, but this will help - searching for specific frames */ - int64_t stride_length; /* The number of frame sets in a long - stride step */ - - int64_t n_molecules; /* The number of different kinds of - molecules in the trajectory */ - tng_molecule_t molecules; /* A list of molecules in the trajectory */ - int64_t *molecule_cnt_list; /* A list of the count of each molecule - - if using variable number of particles - this will be specified in each frame - set */ - int64_t n_particles; /* The total number of particles/atoms. If - using variable number of particles this - will be specified in each frame set */ - - int64_t n_id_name_pairs; /* The number of ID-name - pairs */ - struct tng_block_id_name_pair *id_name_pairs; /* A list of ID-name - pairs */ - - int64_t first_trajectory_frame_set_input_file_pos; /* The pos in the src - file of the first - frame set */ - int64_t first_trajectory_frame_set_output_file_pos; /* The pos in the dest - file of the first - frame set */ - int64_t last_trajectory_frame_set_input_file_pos; /* The pos in the src - file of the last - frame set */ - int64_t last_trajectory_frame_set_output_file_pos; /* The pos in the dest - file of the last - frame set */ - struct tng_trajectory_frame_set current_trajectory_frame_set;/* The current- - ly active - frame set */ - long int current_trajectory_frame_set_input_file_pos; /* The pos in the src - file of the current - frame set */ - long int current_trajectory_frame_set_output_file_pos;/* The pos in the dest - file of the current - frame set */ - int64_t n_trajectory_frame_sets; /* The number of frame - sets in the - trajectory */ + /** The path of the input trajectory file */ + char *input_file_path; + /** A handle to the input file */ + FILE *input_file; + /** The reading position of the file */ + long int input_file_pos; + /** The length of the input file */ + long int input_file_len; + /** The path of the output trajectory file */ + char *output_file_path; + /** A handle to the output file */ + FILE *output_file; + /** The writing position of the file */ + long int output_file_pos; + /** The endianness of 32 bit values of the current computer */ + tng_endianness_32 endianness_32; + /** The endianness of 64 bit values of the current computer */ + tng_endianness_64 endianness_64; + + /** The name of the program producing this trajectory */ + char *program_name; + /** The forcefield used in the simulations */ + char *forcefield_name; + /** The name of the user running the simulations */ + char *user_name; + /** The time (n seconds since 1970) when the file was created */ + int64_t time; + /** The name of the computer on which the simulations were performed */ + char *computer_name; + /** The PGP signature of the user creating the file. */ + char *pgp_signature; + /** A flag indicating if the number of atoms can vary throughout the + * simulation, e.g. using a grand canonical ensemble */ + char var_num_atoms_flag; + /** The number of frames in a frame set. It is allowed to have frame sets + * with fewer frames, but this will help searching for specific frames */ + int64_t frame_set_n_frames; + /** The number of frame sets in a long stride step */ + int64_t stride_length; - int64_t n_trajectory_blocks; /* The number of trajectory blocks - in the file */ - int64_t n_non_trajectory_blocks; /* The number of non-trajectory blocks - in the file */ - struct tng_gen_block non_trajectory_blocks[32]; /* A list of non-trajectory - blocks */ + /** The number of different kinds of molecules in the trajectory */ + int64_t n_molecules; + /** A list of molecules in the trajectory */ + tng_molecule_t molecules; + /** A list of the count of each molecule - if using variable number of + * particles this will be specified in each frame set */ + int64_t *molecule_cnt_list; + /** The total number of particles/atoms. If using variable number of + * particles this will be specified in each frame set */ + int64_t n_particles; + + /** The pos in the src file of the first frame set */ + int64_t first_trajectory_frame_set_input_file_pos; + /** The pos in the dest file of the first frame set */ + int64_t first_trajectory_frame_set_output_file_pos; + /** The pos in the src file of the last frame set */ + int64_t last_trajectory_frame_set_input_file_pos; + /** The pos in the dest file of the last frame set */ + int64_t last_trajectory_frame_set_output_file_pos; + /** The currently active frame set */ + struct tng_trajectory_frame_set current_trajectory_frame_set; + /** The pos in the src file of the current frame set */ + long int current_trajectory_frame_set_input_file_pos; + /** The pos in the dest file of the current frame set */ + long int current_trajectory_frame_set_output_file_pos; + /** The number of frame sets in the trajectory */ + int64_t n_trajectory_frame_sets; + + /** The number of trajectory blocks in the file */ + int64_t n_trajectory_blocks; + /** The number of non-trajectory blocks in the file */ + int64_t n_non_trajectory_blocks; + /** A list of non-trajectory blocks */ + struct tng_gen_block non_trajectory_blocks[32]; /* These data blocks are non-trajectory data blocks */ - int n_particle_data_blocks; /* The number of non-frame - dependent particle - dependent data blocks */ - struct tng_particle_data *non_tr_particle_data; /* A list of data blocks - containing particle - dependent data */ - - int n_data_blocks; /* The number of frame and particle - independent data blocks */ - struct tng_data *non_tr_data; /* A list of frame and particle - indepdendent data blocks */ + /** The number of non-frame dependent particle dependent data blocks */ + int n_particle_data_blocks; + /** A list of data blocks containing particle dependent data */ + struct tng_particle_data *non_tr_particle_data; + + /** The number of frame and particle independent data blocks */ + int n_data_blocks; + /** A list of frame and particle indepdendent data blocks */ + struct tng_data *non_tr_data; }; -/* Setup a trajectory data container. - *tng_data is a pointer to pre-allocated memory. - Returns TNG_SUCCESS (0) if successful, TNG_FAILURE (1) if a minor error - has occurred or TNG_CRITICAL (2) if a major error has occured. */ +/** + * @brief Setup a trajectory data container. + * @param tng_data pre-allocated memory to initialise as a trajectory. + * @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_trajectory_init(tng_trajectory_t tng_data); -/* Clean up a trajectory data container. - *tng_data is a pointer to pre-allocated memory containing trajectory data. - All allocated memory in the data structure is freed. - Returns TNG_SUCCESS (0) if successful, TNG_FAILURE (1) if a minor error - has occurred or TNG_CRITICAL (2) if a major error has occured. */ +/** + * @brief Clean up a trajectory data container. + * @param tng_data the trajectory data to destroy. + * @details All allocated memory in the data structure is freed, but not the memory + * of tng_data itself. + * @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_trajectory_destroy(tng_trajectory_t tng_data); -/* Set the name of the input file. - Returns TNG_SUCCESS (0) if successful, TNG_FAILURE (1) if a minor error - has occurred or TNG_CRITICAL (2) if a major error has occured. */ +/** + * @brief Set the name of the input file. + * @param tng_data the trajectory of which to set the input file name. + * @param file_name the name of the input file. + * @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_input_file_set(tng_trajectory_t tng_data, const char *file_name); -/* Set the name of the output file. - Returns TNG_SUCCESS (0) if successful, TNG_FAILURE (1) if a minor error - has occurred or TNG_CRITICAL (2) if a major error has occured. */ +/** + * @brief Set the name of the output file. + * @param tng_data the trajectory of which to set the output file name. + * @param file_name the name of the output file. + * @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_output_file_set(tng_trajectory_t tng_data, const char *file_name); -/* Set the program name used when creating the trajectory. - *tng_data is a pointer to pre-allocated memory containing trajectory data. - *new_name is a pointer to the string containing the wanted name. - Returns TNG_SUCCESS (0) if successful, TNG_FAILURE (1) if a minor error - has occurred or TNG_CRITICAL (2) if a major error has occured. */ +/** + * @brief Set the name of the program used when creating the trajectory. + * @param tng_data the trajectory of which to set the program name. + * @param new_name is a string containing the wanted name. + * @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_program_name_set(tng_trajectory_t tng_data, const char *new_name); -/* Set the name of the forcefield used in the trajectory. - *tng_data is a pointer to pre-allocated memory containing trajectory data. - *new_name is a pointer to the string containing the wanted name. - Returns TNG_SUCCESS (0) if successful, TNG_FAILURE (1) if a minor error - has occurred or TNG_CRITICAL (2) if a major error has occured. */ +/** + * @brief Set the name of the forcefield used in the trajectory. + * @param tng_data the trajectory of which to set the forcefield name. + * @param new_name is a string containing the wanted name. + * @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_forcefield_name_set(tng_trajectory_t tng_data, const char *new_name); -/* Set the name of the user creating the trajectory. - *tng_data is a pointer to pre-allocated memory containing trajectory data. - *new_name is a pointer to the string containing the wanted name. - Returns TNG_SUCCESS (0) if successful, TNG_FAILURE (1) if a minor error - has occurred or TNG_CRITICAL (2) if a major error has occured. */ +/** + * @brief Set the name of the user who created the trajectory. + * @param tng_data the trajectory of which to set the user name. + * @param new_name is a string containing the wanted name. + * @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_user_name_set(tng_trajectory_t tng_data, const char *new_name); -/* Set the name of the computer used when creating the trajectory. - *tng_data is a pointer to pre-allocated memory containing trajectory data. - *new_name is a pointer to the string containing the wanted name. - Returns TNG_SUCCESS (0) if successful, TNG_FAILURE (1) if a minor error - has occurred or TNG_CRITICAL (2) if a major error has occured. */ +/** + * @brief Set the name of the computer used when creating the trajectory. + * @param tng_data the trajectory of which to set the computer name. + * @param new_name is a string containing the wanted name. + * @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_computer_name_set(tng_trajectory_t tng_data, const char *new_name); -/* Set the pgp_signature of the trajectory. - *tng_data is a pointer to pre-allocated memory containing trajectory data. - *signature is a pointer to the string containing the pgp_signature. - Returns TNG_SUCCESS (0) if successful, TNG_FAILURE (1) if a minor error - has occurred or TNG_CRITICAL (2) if a major error has occured. */ +/** + * @brief Set the pgp_signature of the trajectory. + * @param tng_data the trajectory of which to set the computer name. + * @param signature is a string containing the pgp_signature. + * @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_signature_set(tng_trajectory_t tng_data, const char *signature); -/* Setup a molecule container. - *molecule is a pointer to pre-allocated memory. - Returns TNG_SUCCESS (0) if successful, TNG_FAILURE (1) if a minor error - has occurred or TNG_CRITICAL (2) if a major error has occured. */ +/** + * @brief Setup a molecule container. + * @param molecule is the molecule to initialise. Memory must be preallocated. + * @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_molecule_init(tng_molecule_t molecule); -/* Clean up a molecule container. - *molecule is a pointer to pre-allocated memory containing a molecule. - All allocated memory in the data structure is freed. - Returns TNG_SUCCESS (0) if successful, TNG_FAILURE (1) if a minor error - has occurred or TNG_CRITICAL (2) if a major error has occured. */ +/** + * @brief Clean up a molecule container. + * @param molecule is the molecule to destroy. + * @details All allocated memory in the data structure is freed, but not the + * memory of molecule itself. + * @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_molecule_destroy(tng_molecule_t molecule); -/* Setup a data block. - *block is a pointer to pre-allocated memory. - Returns TNG_SUCCESS (0) if successful, TNG_FAILURE (1) if a minor error - has occurred or TNG_CRITICAL (2) if a major error has occured. */ +/** + * @brief Setup a data block. + * @param block is a pointer to pre-allocated memory. + * @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_block_init(struct tng_gen_block *block); -/* Clean up a data block. - *block is a pointer to pre-allocated memory. - All allocated memory in the data structure is freed. - Returns TNG_SUCCESS (0) if successful, TNG_FAILURE (1) if a minor error - has occurred or TNG_CRITICAL (2) if a major error has occured. */ +/** + * @brief Clean up a data block. + * @param block is a pointer to pre-allocated memory. + * @details All allocated memory in the data structure is freed, but not the + * memory of block itself. + * @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_block_destroy(struct tng_gen_block *block); -/* Set the name of a data block. - tng_data is the trajectory data container containing the block.. - *block is a pointer to the block to rename. - *new_name is a string containing the wanted name. - Returns TNG_SUCCESS (0) if successful, TNG_FAILURE (1) if a minor error - has occurred or TNG_CRITICAL (2) if a major error has occured. */ +/** + * @brief Set the name of a data block. + * @param tng_data is the trajectory data container containing the block.. + * @param block is a pointer to the block to rename. + * @param new_name is a string containing the wanted name. + * @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_block_name_set(tng_trajectory_t tng_data, struct tng_gen_block *block, const char *new_name); -/* Add a molecule to the trajectory. - tng_data is the trajectory data container containing the block.. - *name is a pointer to the string containing the name of the new molecule. - **molecule is a pointer to a pointer to the newly created molecule. - Returns TNG_SUCCESS (0) if successful, TNG_FAILURE (1) if a minor error - has occurred or TNG_CRITICAL (2) if a major error has occured. */ +/** + * @brief Add a molecule to the trajectory. + * @param tng_data is the trajectory data container containing the block.. + * @param name is a pointer to the string containing the name of the new molecule. + * @param molecule is a pointer to the newly created molecule. + * @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_molecule_add(tng_trajectory_t tng_data, const char *name, tng_molecule_t *molecule); -/* Set the name of a molecule. - tng_data is the trajectory data container containing the molecule.. - *molecule is a pointer to the molecule to rename. - *new_name is a string containing the wanted name. - Returns TNG_SUCCESS (0) if successful, TNG_FAILURE (1) if a minor error - has occurred or TNG_CRITICAL (2) if a major error has occured. */ +/** + * @brief Set the name of a molecule. + * @param tng_data is the trajectory data container containing the molecule.. + * @param molecule is the molecule to rename. + * @param new_name is a string containing the wanted name. + * @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_molecule_name_set(tng_trajectory_t tng_data, tng_molecule_t molecule, const char *new_name); -/* Set the count of a molecule. - tng_data is the trajectory data container containing the molecule.. - *molecule is a pointer to the molecule to rename. - *cnt is a pointer to the variable to be populated with the count. - Returns TNG_SUCCESS (0) if successful, TNG_FAILURE (1) if a minor error - has occurred or TNG_CRITICAL (2) if a major error has occured. */ +/** + * @brief Get the count of a molecule. + * @param tng_data is the trajectory data container containing the molecule.. + * @param molecule is the molecule of which to get the count. + * @param cnt is a pointer to the variable to be populated with the count. + * @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_molecule_cnt_get(tng_trajectory_t tng_data, tng_molecule_t molecule, int64_t *cnt); -/* Set the count of a molecule. - tng_data is the trajectory data container containing the molecule.. - *molecule is a pointer to the molecule to rename. - cnt is the number of instances of this molecule. - Returns TNG_SUCCESS (0) if successful, TNG_FAILURE (1) if a minor error - has occurred or TNG_CRITICAL (2) if a major error has occured. */ +/** + * @brief Set the count of a molecule. + * @param tng_data is the trajectory data container containing the molecule.. + * @param molecule is the molecule of which to set the count. + * @param cnt is the number of instances of this molecule. + * @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_molecule_cnt_set(tng_trajectory_t tng_data, tng_molecule_t molecule, int64_t cnt); -/* Add a chain to a molecule. - tng_data is the trajectory data container containing the molecule.. - *molecule is a pointer to the molecule to add a chain to. - *name is a pointer to a string containing the name of the chain. - **chain is a pointer to a pointer to the newly created chain. - Returns TNG_SUCCESS (0) if successful, TNG_FAILURE (1) if a minor error - has occurred or TNG_CRITICAL (2) if a major error has occured. */ +/** + * @brief Add a chain to a molecule. + * @param tng_data is the trajectory data container containing the molecule.. + * @param molecule is the molecule to add a chain to. + * @param name is a string containing the name of the chain. + * @param chain is a pointer to the newly created chain. + * @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_molecule_chain_add(tng_trajectory_t tng_data, tng_molecule_t molecule, const char *name, tng_chain_t *chain); -/* Set the name of a chain. - tng_data is the trajectory data container containing the atom.. - *chain is a pointer to the chain to rename. - *new_name is a string containing the wanted name. - Returns TNG_SUCCESS (0) if successful, TNG_FAILURE (1) if a minor error - has occurred or TNG_CRITICAL (2) if a major error has occured. */ +/** + * @brief Set the name of a chain. + * @param tng_data is the trajectory data container containing the atom.. + * @param chain is the chain to rename. + * @param new_name is a string containing the wanted name. + * @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_chain_name_set(tng_trajectory_t tng_data, tng_chain_t chain, const char *new_name); -/* Add a residue to a chain. - tng_data is the trajectory data container containing the chain.. - *chain is a pointer to the chain to add a residue to. - *name is a pointer to a string containing the name of the residue. - **residue is a pointer to a pointer to the newly created residue. - Returns TNG_SUCCESS (0) if successful, TNG_FAILURE (1) if a minor error - has occurred or TNG_CRITICAL (2) if a major error has occured. */ +/** + * @brief Add a residue to a chain. + * @param tng_data is the trajectory data container containing the chain.. + * @param chain is the chain to add a residue to. + * @param name is a string containing the name of the residue. + * @param residue is a pointer to the newly created residue. + * @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_chain_residue_add(tng_trajectory_t tng_data, tng_chain_t chain, const char *name, tng_residue_t *residue); -/* Set the name of a residue. - tng_data is the trajectory data container containing the residue.due. - *residue is a pointer to the residue to rename. - *new_name is a string containing the wanted name. - Returns TNG_SUCCESS (0) if successful, TNG_FAILURE (1) if a minor error - has occurred or TNG_CRITICAL (2) if a major error has occured. */ +/** + * @brief Set the name of a residue. + * @param tng_data is the trajectory data container containing the residue. + * @param residue is the residue to rename. + * @param new_name is a string containing the wanted name. + * @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_residue_name_set(tng_trajectory_t tng_data, tng_residue_t residue, const char *new_name); -/* Add an atom to a residue. - *tng_data is a pointer to the trajectory containing the residue. - *residue is a pointer to the residue to add an atom to. - *atom_name is a pointer to a string containing the name of the atom. - *atom_type is a pointer to a string containing the atom type of the atom. - **atom is a pointer to a pointer to the newly created atom. - Returns TNG_SUCCESS (0) if successful, TNG_FAILURE (1) if a minor error - has occurred or TNG_CRITICAL (2) if a major error has occured. */ +/** + * @brief Add an atom to a residue. + * @param tng_data is the trajectory containing the residue. + * @param residue is the residue to add an atom to. + * @param atom_name is a string containing the name of the atom. + * @param atom_type is a string containing the atom type of the atom. + * @param atom is a pointer to the newly created atom. + * @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_residue_atom_add(tng_trajectory_t tng_data, tng_residue_t residue, const char *atom_name, const char *atom_type, tng_atom_t *atom); -/* Set the name of an atom. - tng_data is the trajectory data container containing the atom.. - *atom is a pointer to the atom to rename. - *new_name is a string containing the wanted name. - Returns TNG_SUCCESS (0) if successful, TNG_FAILURE (1) if a minor error - has occurred or TNG_CRITICAL (2) if a major error has occured. */ +/** + * @brief Set the name of an atom. + * @param tng_data is the trajectory data container containing the atom.. + * @param atom is the atom to rename. + * @param new_name is a string containing the wanted name. + * @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_atom_name_set(tng_trajectory_t tng_data, tng_atom_t atom, const char *new_name); -/* Set the atom type of an atom. - tng_data is the trajectory data container containing the atom.. - *atom is a pointer to the atom to change. - *new_name is a string containing the atom type. - Returns TNG_SUCCESS (0) if successful, TNG_FAILURE (1) if a minor error - has occurred or TNG_CRITICAL (2) if a major error has occured. */ +/** + * @brief Set the atom type of an atom. + * @param tng_data is the trajectory data container containing the atom.. + * @param atom is the atom to change. + * @param new_name is a string containing the atom type. + * @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_atom_type_set(tng_trajectory_t tng_data, tng_atom_t atom, const char *new_type); -/* Read the header blocks from the input_file of tng_data. - The trajectory blocks must be read separately and iteratively in chunks - to fit in memory. - tng_data is a trajectory data container. tng_data->input_file_path specifies - which file to read from. If the file (input_file) is not open it will be - opened. - If hash_mode == TNG_USE_HASH the written md5 hash in the file will be - compared to the md5 hash of the read contents to ensure valid data. - Returns TNG_SUCCESS (0) if successful, TNG_FAILURE (1) if a minor error - has occurred or TNG_CRITICAL (2) if a major error has occured. */ +/** + * @brief Read the header blocks from the input_file of tng_data. + * @details The trajectory blocks must be read separately and iteratively in chunks + * to fit in memory. + * @param tng_data is a trajectory data container. + * @details tng_data->input_file_path specifies + * which file to read from. If the file (input_file) is not open it will be + * opened. + * @details If hash_mode == TNG_USE_HASH the written md5 hash in the file will be + * compared to the md5 hash of the read contents to ensure valid 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_file_headers_read(tng_trajectory_t tng_data, const tng_hash_mode hash_mode); -/* Write the header blocks to the output_file of tng_data. - The trajectory blocks must be written separately and iteratively in chunks - to fit in memory. - tng_data is a trajectory data container. tng_data->output_file_path - specifies which file to write to. If the file (output_file) is not open it - will be opened. - If hash_mode == TNG_USE_HASH an md5 hash for each header block will be generated. - Returns TNG_SUCCESS (0) if successful, TNG_FAILURE (1) if a minor error - has occurred or TNG_CRITICAL (2) if a major error has occured. */ +/** + * @brief Write the header blocks to the output_file of tng_data. + * @details The trajectory blocks must be written separately and iteratively in chunks + * to fit in memory. + * @param tng_data is a trajectory data container. + * @details tng_data->output_file_path + * specifies which file to write to. If the file (output_file) is not open it + * will be opened. + * @details If hash_mode == TNG_USE_HASH an md5 hash for each header block will be generated. + * @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_file_headers_write(tng_trajectory_t tng_data, const tng_hash_mode hash_mode); -/* Read one (the next) block (of any kind) from the input_file of tng_data. - tng_data is a trajectory data container. tng_data->input_file_path specifies - which file to read from. If the file (input_file) is not open it will be - opened. - *block_data is a pointer to the struct which will be populated with the - data. If block_data->input_file_pos > 0 it is the position from where the - reading starts otherwise it starts from the current position. - If hash_mode == TNG_USE_HASH the written md5 hash in the file will be - compared to the md5 hash of the read contents to ensure valid data. - Returns TNG_SUCCESS (0) if successful, TNG_FAILURE (1) if a minor - error has occurred or TNG_CRITICAL (2) if a major error has occured. */ +/** + * @brief Read one (the next) block (of any kind) from the input_file of tng_data. + * @param tng_data is a trajectory data container. + * @details tng_data->input_file_path specifies + * which file to read from. If the file (input_file) is not open it will be + * opened. + * @param block_data is a pointer to the struct which will be populated with the + * data. + * @details If block_data->input_file_pos > 0 it is the position from where the + * reading starts otherwise it starts from the current position. + * @details If hash_mode == TNG_USE_HASH the written md5 hash in the file will be + * compared to the md5 hash of the read contents to ensure valid 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_block_read_next(tng_trajectory_t tng_data, struct tng_gen_block *block_data, const tng_hash_mode hash_mode); -/* Read one (the next) frame set, including toc, mapping and related data blocks - from the input_file of tng_data. - tng_data is a trajectory data container. tng_data->input_file_path specifies - which file to read from. If the file (input_file) is not open it will be - opened. - If hash_mode == TNG_USE_HASH the written md5 hash in the file will be - compared to the md5 hash of the read contents to ensure valid data. - Returns TNG_SUCCESS (0) if successful, TNG_FAILURE (1) if a minor error - has occurred or TNG_CRITICAL (2) if a major error has occured. */ +/** + * @brief Read one (the next) frame set, including toc, mapping and related data blocks + * from the input_file of tng_data. + * @param tng_data is a trajectory data container. + * @details tng_data->input_file_path specifies + * which file to read from. If the file (input_file) is not open it will be + * opened. + * @details If hash_mode == TNG_USE_HASH the written md5 hash in the file will be + * compared to the md5 hash of the read contents to ensure valid 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_frame_set_read_next(tng_trajectory_t tng_data, const tng_hash_mode hash_mode); -/* Write one frame set, including toc, mapping and related data blocks - to the output_file of tng_data. - tng_data is a trajectory data container. tng_data->output_file_path specifies - which file to write to. If the file (output_file) is not open it will be - opened. - If hash_mode == TNG_USE_HASH an md5 hash for each block will be generated. - Returns TNG_SUCCESS (0) if successful, TNG_FAILURE (1) if a minor error - has occurred or TNG_CRITICAL (2) if a major error has occured. */ +/** + * @brief Write one frame set, including toc, mapping and related data blocks + * to the output_file of tng_data. + * @param tng_data is a trajectory data container. + * @details tng_data->output_file_path specifies + * which file to write to. If the file (output_file) is not open it will be + * opened. + * @details If hash_mode == TNG_USE_HASH an md5 hash for each block will be generated. + * @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_frame_set_write(tng_trajectory_t tng_data, const tng_hash_mode hash_mode); +/** + * @brief Create and initialise a frame set. + * @param tng_data is the trajectory data container in which to add the frame + * set + * @param first_frame is the first frame of the frame set. + * @param n_frames is the number of frames in the frame set. + * @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_frame_set_new(tng_trajectory_t tng_data, const int64_t first_frame, const int64_t n_frames); @@ -671,8 +787,9 @@ tng_function_status tng_particle_data_block_add(tng_trajectory_t tng_data, which file to read from. If the file (input_file) is not open it will be opened. block_id is the ID of the block to read. - Returns TNG_SUCCESS (0) if successful, TNG_FAILURE (1) if a minor error - has occurred or TNG_CRITICAL (2) if a major error has occured. */ + * @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_traj_block_read(tng_trajectory_t tng_data, int64_t block_id); @@ -681,8 +798,9 @@ tng_function_status tng_traj_block_read(tng_trajectory_t tng_data, which file to write to. If the file (output_file) is not open it will be opened. block_id is the ID of the block to write. - Returns TNG_SUCCESS (0) if successful, TNG_FAILURE (1) if a minor error - has occurred or TNG_CRITICAL (2) if a major error has occured. */ + * @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_traj_block_write(tng_trajectory_t tng_data, int64_t block_id); @@ -690,8 +808,9 @@ tng_function_status tng_traj_block_write(tng_trajectory_t tng_data, tng_data is a trajectory data container. tng_data->current_trajectory_frame_set will be the read frame set. frame_set_nr is the number of the frame set to return (starting from 0). - Returns TNG_SUCCESS (0) if successful, TNG_FAILURE (1) if a minor error - has occurred or TNG_CRITICAL (2) if a major error has occured. */ + * @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_frame_set_read_nr(tng_trajectory_t tng_data, int64_t frame_set_nr); @@ -702,8 +821,9 @@ tng_function_status tng_frame_set_read_nr(tng_trajectory_t tng_data, opened. start_frame_nr is the index number of the first frame to read. end_frame_nr is the index number of the last frame to read. - Returns TNG_SUCCESS (0) if successful, TNG_FAILURE (1) if a minor error - has occurred or TNG_CRITICAL (2) if a major error has occured. */ + * @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_frame_read_interval(tng_trajectory_t tng_data, int64_t start_frame_nr, int64_t end_frame_nr); @@ -715,8 +835,9 @@ tng_function_status tng_frame_read_interval(tng_trajectory_t tng_data, opened. start_frame_nr is the index number of the first frame to write. end_frame_nr is the index number of the last frame to write. - Returns TNG_SUCCESS (0) if successful, TNG_FAILURE (1) if a minor error - has occurred or TNG_CRITICAL (2) if a major error has occured. */ + * @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_frame_write_interval(tng_trajectory_t tng_data, int64_t start_frame_nr, int64_t end_frame_nr); @@ -726,8 +847,9 @@ tng_function_status tng_frame_write_interval(tng_trajectory_t tng_data, n_frames is the number of frames in the data array. n_values_per_frame is the number of values per frame in the data array. type is the data type of the data in the array. - Returns TNG_SUCCESS (0) if successful, TNG_FAILURE (1) if a minor error - has occurred or TNG_CRITICAL (2) if a major error has occured. */ + * @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_data_values_free(union data_values **values, int64_t n_frames, int64_t n_values_per_frame, @@ -739,8 +861,9 @@ tng_function_status tng_data_values_free(union data_values **values, n_particles is the number of particles in the data array. n_values_per_frame is the number of values per frame in the data array. type is the data type of the data in the array. - Returns TNG_SUCCESS (0) if successful, TNG_FAILURE (1) if a minor error - has occurred or TNG_CRITICAL (2) if a major error has occured. */ + * @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_particle_data_values_free(union data_values ***values, int64_t n_frames, int64_t n_particles, @@ -761,8 +884,9 @@ tng_function_status tng_particle_data_values_free(union data_values ***values, properly reach and/or free the data. *n_values_per_frame is set to the number of values per frame in the data. This is needed to properly reach and/or free the data. - Returns TNG_SUCCESS (0) if successful, TNG_FAILURE (1) if a minor error - has occurred or TNG_CRITICAL (2) if a major error has occured. */ + * @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_data_get(tng_trajectory_t tng_data, int64_t block_id, union data_values ***values, @@ -785,8 +909,9 @@ tng_function_status tng_data_get(tng_trajectory_t tng_data, responsibility to free the memory. *n_values_per_frame is set to the number of values per frame in the data. This is needed to properly reach and/or free the data. - Returns TNG_SUCCESS (0) if successful, TNG_FAILURE (1) if a minor error - has occurred or TNG_CRITICAL (2) if a major error has occured. */ + * @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_data_interval_get(tng_trajectory_t tng_data, int64_t block_id, int64_t start_frame_nr, @@ -811,8 +936,9 @@ tng_function_status tng_data_interval_get(tng_trajectory_t tng_data, needed to properly reach and/or free the data. *n_values_per_frame is set to the number of values per frame in the data. This is needed to properly reach and/or free the data. - Returns TNG_SUCCESS (0) if successful, TNG_FAILURE (1) if a minor error - has occurred or TNG_CRITICAL (2) if a major error has occured. */ + * @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_particle_data_get(tng_trajectory_t tng_data, int64_t block_id, union data_values ****values, @@ -839,8 +965,9 @@ tng_function_status tng_particle_data_get(tng_trajectory_t tng_data, responsibility to free the memory. *n_values_per_frame is set to the number of values per frame in the data. This is needed to properly reach and/or free the data. - Returns TNG_SUCCESS (0) if successful, TNG_FAILURE (1) if a minor error - has occurred or TNG_CRITICAL (2) if a major error has occured. */ + * @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_particle_data_interval_get(tng_trajectory_t tng_data, int64_t block_id, int64_t start_frame_nr, @@ -855,8 +982,9 @@ tng_function_status tng_particle_data_interval_get(tng_trajectory_t tng_data, tng_data is a trajectory data container. *time is a pointer to the string in which the date will be stored. Memory must be reserved beforehand. - Returns TNG_SUCCESS (0) if successful, TNG_FAILURE (1) if a minor error - has occurred or TNG_CRITICAL (2) if a major error has occured. */ + * @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_time_get_str(tng_trajectory_t tng_data, char *time); #ifdef __cplusplus |