diff options
| -rw-r--r-- | include/tng_io.hpp | 482 |
1 files changed, 429 insertions, 53 deletions
diff --git a/include/tng_io.hpp b/include/tng_io.hpp index 34bfb9a..e259ae0 100644 --- a/include/tng_io.hpp +++ b/include/tng_io.hpp @@ -27,6 +27,8 @@ public: */ tng_function_status addMolecule(const char *, Molecule_t); + tng_function_status addMoleculeWithId(const char *, int64_t id, Molecule_t); + tng_function_status findMolecule(const char *name, int64_t id, Molecule_t molecule); friend class Atom; friend class Residue; friend class Chain; @@ -92,7 +94,6 @@ public: /** * @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 or TNG_CRITICAL (2) if a major * error has occured. @@ -101,7 +102,33 @@ public: { return status = tng_output_file_set(traj, file_name); } + + /** + * @brief Get the endianness of the output file. + * current output file. + * @param endianness will contain the enumeration of the endianness. + * @return TNG_SUCCESS (0) if successful or TNG_FAILURE (1) if the endianness + * could not be retrieved. + */ + tng_function_status getOutputFileEndianness + (tng_file_endianness *endianness) + { + return status = tng_output_file_endianness_get(traj, endianness); + } + /** + * @brief Set the endianness of the output file. + * @param endianness the enumeration of the endianness, can be either + * TNG_BIG_ENDIAN (0) or TNG_LITTLE_ENDIAN (1). + * @details The endianness cannot be changed after file output has started. + * @return TNG_SUCCESS (0) if successful or TNG_FAILURE (1) if the endianness + * could not be set. + */ + tng_function_status setOutputFileEndianness + (const tng_file_endianness endianness) + { + return status = tng_output_file_endianness_set(traj, endianness); + } /** * @brief Get the name of the program used when creating the trajectory. @@ -174,7 +201,6 @@ public: /** * @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 or TNG_CRITICAL (2) if a major * error has occured. @@ -187,7 +213,6 @@ public: /** * @brief Get the name of the user who last modified the trajectory. - * @param tng_data the trajectory of which to get the user name. * @param name the string to fill with the name of the user, * memory must be allocated before. * @param max_len maximum char length of the string, i.e. how much memory has @@ -285,7 +310,6 @@ public: /** * @brief Set the pgp_signature of the user creating 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 or TNG_CRITICAL (2) if a major * error has occured. @@ -397,6 +421,29 @@ public: /** + * @brief Get the current time per frame of the trajectory. + * @param len is pointing to a value set to the time per frame. + * @return TNG_SUCCESS (0) if successful. + */ + tng_function_status getTimePerFrame(double *time) + { + return status = tng_time_per_frame_get(traj, time); + } + + + /** + * @brief Set the time per frame of the trajectory. + * @param len is the new time per frame. + * @return TNG_SUCCESS (0) if successful, TNG_FAILURE (1) if a minor error + * has occurred. + */ + tng_function_status setTimePerFrame(const double time) + { + return status = tng_time_per_frame_set(traj, time); + } + + + /** * @brief Get the length of the input file. * @param len is pointing to a value set to the file length. * @return TNG_SUCCESS (0) if successful. @@ -445,6 +492,31 @@ public: return status = tng_num_molecules_get(traj,n); } + /** + * @brief Get the exponential used for distances in the trajectory. + * @param exp is pointing to a value set to the distance unit exponential. + * @details Example: If the distances are specified in nm (default) exp is -9. + * If the distances are specified in Å exp is -10. + * @return TNG_SUCCESS (0) if successful. + */ + tng_function_status getDistanceUnitExponential + (int64_t *exp) + { + return status = tng_distance_unit_exponential_get(traj, exp); + } + + /** + * @brief Set the exponential used for distances in the trajectory. + * @param exp is the distance unit exponential to use. + * @details Example: If the distances are specified in nm (default) exp is -9. + * If the distances are specified in Å exp is -10. + * @return TNG_SUCCESS (0) if successful. + */ + tng_function_status setDistanceUnitExponential + (int64_t exp) + { + return status = tng_distance_unit_exponential_set(traj, exp); + } /** @@ -473,7 +545,6 @@ public: /** * @brief Get the number of frame sets. - * @param tng_data is the trajectory from which to get the number of frame sets. * @param n is pointing to a value set to the number of frame sets. * @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. @@ -498,7 +569,6 @@ public: /** * @brief Find the requested frame set number. - * @param tng_data is the trajectory from which to get the frame set. * @param nr is the frame set number to search for. * @details tng_data->current_trajectory_frame_set will contain the * found trajectory if successful. @@ -532,7 +602,7 @@ public: * @param pos is pointing to a value set to the file position. * @return TNG_SUCCESS (0) if successful. */ - tng_function_status getFrameSetNextFrameSetFilePos + tng_function_status getNextFrameSetFilePos (const tng_trajectory_frame_set_t frame_set,int64_t *pos) { return status = tng_frame_set_next_frame_set_file_pos_get(traj,frame_set,pos ); @@ -545,7 +615,7 @@ public: * @param pos is pointing to a value set to the file position. * @return TNG_SUCCESS (0) if successful. */ - tng_function_status getFrameSetPrevFrameSetFilePos + tng_function_status getPrevFrameSetFilePos (const tng_trajectory_frame_set_t frame_set,int64_t *pos) { return status = tng_frame_set_prev_frame_set_file_pos_get(traj, frame_set, pos); @@ -581,7 +651,6 @@ public: (const int64_t nr,char *name,int max_len) { return status = tng_molecule_name_of_particle_nr_get(traj,nr,name,max_len); - } @@ -762,11 +831,44 @@ public: tng_function_status newFrameSet(const int64_t first_frame, const int64_t n_frames) { - return status = tng_frame_set_new(traj, first_frame,n_frames); + return status = tng_frame_set_new(traj, first_frame, n_frames); + } + + + /** + * @brief Create and initialise a frame set with the time of the first frame + * specified. + * @param first_frame is the first frame of the frame set. + * @param n_frames is the number of frames in the frame set. + * @param first_frame_time is the time stamp of the first frame (in seconds). + * @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 newFrameSetWithTime + (const int64_t first_frame, + const int64_t n_frames, + const double first_frame_time) + { + return status = tng_frame_set_with_time_new(traj, + first_frame, n_frames, + first_frame_time); } /** + * @brief Set the time stamp of the first frame of the current frame set. + * @param first_frame_time is the time stamp of the first frame in the + * frame set. + * @return TNG_SUCCESS (0) if successful. + */ + tng_function_status setTimeOfFirstFrameOfFrameSet + (const double first_frame_time) + { + return status = tng_frame_set_first_frame_time_set(traj, + first_frame_time); + } + + /** * @brief Add a non-particle dependent data block. * @param id is the block ID of the block to add. * @param block_name is a descriptive name of the block to add @@ -928,7 +1030,7 @@ public: /** - * @brief Retrieve non-particle data, from the last read frame set. + * @brief Retrieve non-particle data, from the last read frame set. Obsolete! * which file to read from. If the file (input_file) is not open it will be * opened. * @param block_id is the id number of the particle data block to read. @@ -946,17 +1048,47 @@ public: * has occurred or TNG_CRITICAL (2) if a major error has occured. */ tng_function_status getData(const int64_t block_id, - union data_values ***values, + union data_values ***values, int64_t *n_frames, int64_t *n_values_per_frame, - tng_data_type *type) + char *type) { - return status = tng_data_get(traj,block_id,values,n_frames,n_values_per_frame,type); + return status = tng_data_get(traj, block_id, values, n_frames, + n_values_per_frame, type); } + /** + * @brief Retrieve a vector (1D array) of non-particle data, from the last read frame set. + * @param block_id is the id number of the particle data block to read. + * @param values is a pointer to a 1-dimensional array (memory unallocated), which + * will be filled with data. The length of the array will be (n_frames * n_values_per_frame). + * Since **values is allocated in this function it is the callers + * responsibility to free the memory. + * @param n_frames is set to the number of particles in the returned data. This is + * needed to properly reach and/or free the data afterwards. + * @param stride_length is set to the stride length of the returned data. + * @param 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 afterwards. + * @param type is set to the data type of the data in the array. + * @details This does only work for numerical (int, float, double) 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 getDataVector + (const int64_t block_id, + void **values, + int64_t *n_frames, + int64_t *stride_length, + int64_t *n_values_per_frame, + char *type) + { + return status = tng_data_vector_get(traj, block_id, values, n_frames, + stride_length, n_values_per_frame, + type); + } /** - * @brief Read and retrieve non-particle data, in a specific interval. + * @brief Read and retrieve non-particle data, in a specific interval. Obsolete! * which file to read from. If the file (input_file) is not open it will be * opened. * @param block_id is the id number of the particle data block to read. @@ -980,16 +1112,59 @@ public: const int64_t start_frame_nr, const int64_t end_frame_nr, const tng_hash_mode hash_mode, - union data_values ***values, + union data_values ***values, int64_t *n_values_per_frame, - tng_data_type *type) + char *type) { - return status = tng_data_interval_get(traj, block_id,start_frame_nr,end_frame_nr,hash_mode,values,n_values_per_frame,type); + return status = tng_data_interval_get(traj, block_id, start_frame_nr, + end_frame_nr, hash_mode, values, + n_values_per_frame, type); } + + /** + * @brief Read and retrieve a vector (1D array) of non-particle data, + * in a specific interval. + * @param block_id is the id number of the particle data block to read. + * @param start_frame_nr is the index number of the first frame to read. + * @param end_frame_nr is the index number of the last frame to read. + * @param hash_mode is an option to decide whether to use the md5 hash or not. + * If hash_mode == TNG_USE_HASH the md5 hash in the file will be + * compared to the md5 hash of the read contents to ensure valid data. + * @param values is a pointer to a 1-dimensional array (memory unallocated), which + * will be filled with data. The length of the array will be (n_frames * n_values_per_frame). + * Since **values is allocated in this function it is the callers + * responsibility to free the memory. + * @param stride_length is set to the stride length (writing frequency) of + * the data. + * @param 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 afterwards. + * @param type is set to the data type of the data in the array. + * @details This does only work for numerical (int, float, double) 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 getDataVectorInterval + (const int64_t block_id, + const int64_t start_frame_nr, + const int64_t end_frame_nr, + const char hash_mode, + void **values, + int64_t *stride_length, + int64_t *n_values_per_frame, + char *type) + { + return status = tng_data_vector_interval_get(traj, block_id, + start_frame_nr, + end_frame_nr, + hash_mode, values, + stride_length, + n_values_per_frame, + type); + } /** - * @brief Retrieve particle data, from the last read frame set. + * @brief Retrieve particle data, from the last read frame set. Obsolete! * @details The particle dimension of the returned values array is translated * to real particle numbering, i.e. the numbering of the actual molecular * system. @@ -1012,20 +1187,59 @@ public: * has occurred or TNG_CRITICAL (2) if a major error has occured. */ tng_function_status getParticleData(const int64_t block_id, - union data_values ****values, + union data_values ****values, int64_t *n_frames, int64_t *n_particles, int64_t *n_values_per_frame, - tng_data_type *type) + char *type) { return status = (tng_particle_data_get(traj, block_id, values, n_frames, n_particles, n_values_per_frame, type)); } + /** + * @brief Retrieve a vector (1D array) of particle data, from the last read frame set. + * @details The particle dimension of the returned values array is translated + * to real particle numbering, i.e. the numbering of the actual molecular + * system. + * @param block_id is the id number of the particle data block to read. + * @param values is a pointer to a 1-dimensional array (memory unallocated), which + * will be filled with data. The length of the array will be + * (n_frames * n_particles * n_values_per_frame). + * Since **values is allocated in this function it is the callers + * responsibility to free the memory. + * @param n_frames is set to the number of frames in the returned data. This is + * needed to properly reach and/or free the data afterwards. + * @param stride_length is set to the stride length of the returned data. + * @param n_particles is set to the number of particles in the returned data. This is + * needed to properly reach and/or free the data afterwards. + * @param 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 afterwards. + * @param type is set to the data type of the data in the array. + * @details This does only work for numerical (int, float, double) 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 getParticleDataVector + (const int64_t block_id, + void **values, + int64_t *n_frames, + int64_t *stride_length, + int64_t *n_particles, + int64_t *n_values_per_frame, + char *type) + { + return status = tng_particle_data_vector_get(traj, block_id, + values, n_frames, + stride_length, + n_particles, + n_values_per_frame, type); + } + /** - * @brief Read and retrieve particle data, in a specific interval. + * @brief Read and retrieve particle data, in a specific interval. Obsolete! * @details The particle dimension of the returned values array is translated * to real particle numbering, i.e. the numbering of the actual molecular * system. @@ -1052,10 +1266,10 @@ public: const int64_t start_frame_nr, const int64_t end_frame_nr, const tng_hash_mode hash_mode, - union data_values ****values, + union data_values ****values, int64_t *n_particles, int64_t *n_values_per_frame, - tng_data_type *type) + char *type) { return status = (tng_particle_data_interval_get(traj, block_id, start_frame_nr, end_frame_nr, hash_mode, values, @@ -1063,13 +1277,64 @@ public: type)); } + + /** + * @brief Read and retrieve a vector (1D array) particle data, in a + * specific interval. + * @details The particle dimension of the returned values array is translated + * to real particle numbering, i.e. the numbering of the actual molecular + * system. + * @param block_id is the id number of the particle data block to read. + * @param start_frame_nr is the index number of the first frame to read. + * @param end_frame_nr is the index number of the last frame to read. + * @param hash_mode is an option to decide whether to use the md5 hash or not. + * If hash_mode == TNG_USE_HASH the md5 hash in the file will be + * compared to the md5 hash of the read contents to ensure valid data. + * @param values is a pointer to a 1-dimensional array (memory unallocated), which + * will be filled with data. The length of the array will be + * (n_frames * n_particles * n_values_per_frame). + * Since **values is allocated in this function it is the callers + * responsibility to free the memory. + * @param stride_length is set to the stride length (writing frequency) of + * the data. + * @param n_particles is set to the number of particles in the returned data. This is + * needed to properly reach and/or free the data afterwards. + * @param 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 afterwards. + * @param type is set to the data type of the data in the array. + * @details This does only work for numerical (int, float, double) 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 getParticleDataVectorInterval + (const int64_t block_id, + const int64_t start_frame_nr, + const int64_t end_frame_nr, + const tng_hash_mode hash_mode, + void **values, + int64_t *n_particles, + int64_t *stride_length, + int64_t *n_values_per_frame, + char *type) + { + return status = tng_particle_data_vector_interval_get(traj, block_id, + start_frame_nr, + end_frame_nr, + hash_mode, + values, + n_particles, + stride_length, + n_values_per_frame, + type); + } + /** @brief Get the date and time of initial file creation in ISO format (string). * @param time is a pointer to the string in which the date will be stored. Memory must be reserved beforehand. * @return TNG_SUCCESS (0) if successful. */ - tng_function_status getStrTime(char *time) + tng_function_status getTimeStr(char *time) { return status = tng_time_get_str(traj, time); } @@ -1089,6 +1354,8 @@ private: Trajectory * traj; tng_function_status status; public: + tng_function_status addChain(const char *name, Chain *chain); + tng_function_status findChain(const char *name, int64_t id, Chain *chain); friend class Trajectory; //Constructor Molecule(Trajectory * trajectory) @@ -1115,7 +1382,7 @@ public: * @return TNG_SUCCESS (0) if successful or TNG_CRITICAL (2) if a major * error has occured. */ - tng_function_status setMoleculeName(const char *new_name) + tng_function_status setName(const char *new_name) { return status = tng_molecule_name_set(traj->traj,mol,new_name); } @@ -1126,7 +1393,7 @@ public: * @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 getMoleculeCnt(int64_t *cnt) + tng_function_status getCnt(int64_t *cnt) { return status = tng_molecule_cnt_get(traj->traj,mol,cnt); } @@ -1137,23 +1404,11 @@ public: * @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 setMoleculeCnt(int64_t cnt) + tng_function_status setCnt(int64_t cnt) { return status = tng_molecule_cnt_set(traj->traj,mol,cnt); } - /** - * @brief Add a chain to a molecule. - * @param name is a string containing the name of the chain. - * @param chain s a pointer to the newly created chain. - * @return TNG_SUCCESS (0) if successful or TNG_CRITICAL (2) if a major - * error has occured. - */ - tng_function_status addMoleculeChain(const char *name,Chain *chain) - { - return status = tng_molecule_chain_add(traj->traj,mol,name,&chain->chain); - } - }; tng_function_status Trajectory::addMolecule(const char *name, Molecule_t molecule) @@ -1161,6 +1416,37 @@ public: return status = tng_molecule_add(traj,name, &molecule->mol); } + tng_function_status Trajectory::addMoleculeWithId + (const char *name, + const int64_t id, + Molecule_t molecule) +{ + return status = tng_molecule_w_id_add(traj, name, id, &molecule->mol); +} + +/** +* @brief Find a molecule. +* @param tng_data is the trajectory data container containing the molecule. +* @param name is a string containing the name of the molecule. If name is empty +* only id will be used for finding the molecule. +* @param id is the id of the molecule to look for. If id is -1 only the name of +* the molecule will be used for finding the molecule. +* @param molecule is a pointer to the molecule if it was found - otherwise 0. +* @return TNG_SUCCESS (0) if the molecule is found or TNG_FAILURE (1) if the +* molecule is not found. +* @details If name is an empty string and id is -1 the first molecule will be +* found. +*/ +tng_function_status Trajectory::findMolecule + (const char *name, + int64_t id, + Molecule_t molecule) +{ + return status = tng_molecule_find(traj, name, id, + &molecule->mol); +} + + class Atom { private: @@ -1191,23 +1477,21 @@ public: * @return TNG_SUCCESS (0) if successful or TNG_CRITICAL (2) if a major * error has occured. */ - tng_function_status setAtomName(const char *new_name) + tng_function_status setName(const char *new_name) { return status = tng_atom_name_set(traj->traj, atom , new_name); } /** - * @param tng_data is the trajectory data container containing the atom. - * @param atom is the atom to change. * @param new_type is a string containing the atom type. * @return TNG_SUCCESS (0) if successful or TNG_CRITICAL (2) if a major * error has occured. */ - tng_function_status setAtomType(const char *new_type) + tng_function_status setType(const char *new_type) { return status = tng_atom_type_set(traj->traj, atom, new_type); } - }; +}; class Residue { @@ -1240,12 +1524,11 @@ public: * @return TNG_SUCCESS (0) if successful or TNG_CRITICAL (2) if a major * error has occured. */ - tng_function_status setResidueName(const char *new_name) + tng_function_status setName(const char *new_name) { return status = tng_residue_name_set(traj->traj, residue,new_name); } - /** * @brief Add an atom to a residue. * @param atom_name is a string containing the name of the atom. @@ -1254,13 +1537,36 @@ public: * @return TNG_SUCCESS (0) if successful or TNG_CRITICAL (2) if a major * error has occured. */ - tng_function_status addResidueAtom(const char *atom_name, + tng_function_status addAtom(const char *atom_name, const char *atom_type, Atom * atom) { - return status = tng_residue_atom_add(traj->traj,residue,atom_name,atom_type,&atom->atom); + return status = tng_residue_atom_add(traj->traj, residue, atom_name, + atom_type, &atom->atom); + } + + + /** + * @brief Add an atom with a specific ID to a residue. + * @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 id is the ID of the created atom. + * @param atom is a pointer to the newly created atom. + * @return TNG_SUCCESS (0) if successful, TNG_FAILURE (1) if the ID could + * not be set properly or TNG_CRITICAL (2) if a major error has occured. + */ + tng_function_status addAtomWithId + (const char *atom_name, + const char *atom_type, + const int64_t id, + Atom * atom) + { + return status = tng_residue_atom_w_id_add(traj->traj, residue, + atom_name, atom_type, + id, &atom->atom); } - }; + +}; class Chain { @@ -1292,25 +1598,95 @@ public: * @return TNG_SUCCESS (0) if successful or TNG_CRITICAL (2) if a major * error has occured. */ - tng_function_status setChainName(const char *new_name) + tng_function_status setName(const char *new_name) { return status = tng_chain_name_set(traj->traj, chain, new_name); } /** + * @brief Find a residue in a chain. + * @param name is a string containing the name of the residue. + * @param id is the id of the residue to find. If id == -1 the first residue + * that matches the specified name will be found. + * @param residue is a pointer to the residue if it was found - otherwise 0. + * @return TNG_SUCCESS (0) if the residue is found or TNG_FAILURE (1) if the + * residue is not found. + * @details If name is an empty string the first residue will be found. + */ + tng_function_status findResidue + (const char *name, + int64_t id, + Residue *residue) + { + return status = tng_chain_residue_find(traj->traj, chain, name, + id, &residue->residue); + } + + /** * @brief Add a residue to a chain. * @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 or TNG_CRITICAL (2) if a major * error has occured. */ - tng_function_status addChainResidue(const char *name, + tng_function_status addResidue(const char *name, Residue * residue) { - return status = tng_chain_residue_add(traj->traj,chain,name,&residue->residue); + return status = tng_chain_residue_add(traj->traj, chain, + name, &residue->residue); + } + + /** + * @brief Add a residue with a specific ID to a chain. + * @param name is a string containing the name of the residue. + * @param id is the ID of the created residue. + * @param residue is a pointer to the newly created residue. + * @return TNG_SUCCESS (0) if successful, TNG_FAILURE (1) if the ID could + * not be set properly or TNG_CRITICAL (2) if a major error has occured. + */ + tng_function_status addResidueWithId + (const char *name, + const int64_t id, + Residue * residue) + { + return status = tng_chain_residue_w_id_add(traj->traj, chain, + name, id, &residue->residue); } }; +/** +* @brief Add a chain to a molecule. +* @param name is a string containing the name of the chain. +* @param chain s a pointer to the newly created chain. +* @return TNG_SUCCESS (0) if successful or TNG_CRITICAL (2) if a major +* error has occured. +*/ +tng_function_status Molecule::addChain(const char *name, Chain *chain) +{ + return status = tng_molecule_chain_add(traj->traj,mol,name,&chain->chain); +} + +/** +* @brief Find a chain in a molecule. +* @param name is a string containing the name of the chain. If name is empty +* only id will be used for finding the chain. +* @param id is the id of the chain to look for. If id is -1 only the name of +* the chain will be used for finding the chain. +* @param chain is a pointer to the chain if it was found - otherwise 0. +* @return TNG_SUCCESS (0) if the chain is found or TNG_FAILURE (1) if the +* chain is not found. +* @details If name is an empty string and id is -1 the first chain will be +* found. +*/ +tng_function_status Molecule::findChain + (const char *name, + int64_t id, + Chain *chain) +{ + return status = tng_molecule_chain_find(traj->traj, mol, name, id, + &chain->chain); +} + } #endif |