TNG API
1.7.8
A flexible binary trajectory format
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API for input and output of tng trajectory files. More...
#include <stdio.h>
#include <stdlib.h>
#include <string.h>
#include <assert.h>
#include "tng_io_fwd.h"
#include <stdint.h>
Go to the source code of this file.
Data Structures | |
union | data_values |
Macros | |
#define | __PRI64_PREFIX "ll" |
#define | __PRIPTR_PREFIX |
#define | PRId64 __PRI64_PREFIX "d" |
#define | PRIu64 __PRI64_PREFIX "u" |
#define | PRIuPTR __PRIPTR_PREFIX "u" |
#define | DECLSPECDLLEXPORT |
#define | TNG_FRAME_DEPENDENT 1 |
#define | TNG_PARTICLE_DEPENDENT 2 |
#define | TNG_MD5_HASH_LEN 16 |
#define | TNG_MAX_STR_LEN 1024 |
#define | TNG_ASSERT(cnd, msg) if(!(cnd)) {printf("%s\n", msg); assert(cnd);} |
#define | TNG_GENERAL_INFO 0x0000000000000000LL |
#define | TNG_MOLECULES 0x0000000000000001LL |
#define | TNG_TRAJECTORY_FRAME_SET 0x0000000000000002LL |
#define | TNG_PARTICLE_MAPPING 0x0000000000000003LL |
#define | TNG_TRAJ_BOX_SHAPE 0x0000000010000000LL |
#define | TNG_TRAJ_POSITIONS 0x0000000010000001LL |
#define | TNG_TRAJ_VELOCITIES 0x0000000010000002LL |
#define | TNG_TRAJ_FORCES 0x0000000010000003LL |
#define | TNG_TRAJ_FORMAL_CHARGES 0x0000000010000005LL |
#define | TNG_TRAJ_B_FACTORS 0x0000000010000006LL |
#define | TNG_TRAJ_ANISOTROPIC_B_FACTORS 0x0000000010000007LL |
#define | TNG_TRAJ_OCCUPANCY 0x0000000010000008LL |
#define | TNG_GMX_LAMBDA 0x1000000010000000LL |
#define | TNG_GMX_ENERGY_ANGLE 0x1000000010000001LL |
#define | TNG_GMX_ENERGY_RYCKAERT_BELL 0x1000000010000002LL |
#define | TNG_GMX_ENERGY_LJ_14 0x1000000010000003LL |
#define | TNG_GMX_ENERGY_COULOMB_14 0x1000000010000004LL |
#define | TNG_GMX_ENERGY_COUL_RECIP 0x1000000010000007LL |
#define | TNG_GMX_ENERGY_POTENTIAL 0x1000000010000008LL |
#define | TNG_GMX_ENERGY_KINETIC_EN 0x1000000010000009LL |
#define | TNG_GMX_ENERGY_TOTAL_ENERGY 0x1000000010000010LL |
#define | TNG_GMX_ENERGY_TEMPERATURE 0x1000000010000011LL |
#define | TNG_GMX_ENERGY_PRESSURE 0x1000000010000012LL |
#define | TNG_GMX_ENERGY_CONSTR_RMSD 0x1000000010000013LL |
#define | TNG_GMX_ENERGY_CONSTR2_RMSD 0x1000000010000014LL |
#define | TNG_GMX_ENERGY_BOX_X 0x1000000010000015LL |
#define | TNG_GMX_ENERGY_BOX_Y 0x1000000010000016LL |
#define | TNG_GMX_ENERGY_BOX_Z 0x1000000010000017LL |
#define | TNG_GMX_ENERGY_BOXXX 0x1000000010000018LL |
#define | TNG_GMX_ENERGY_BOXYY 0x1000000010000019LL |
#define | TNG_GMX_ENERGY_BOXZZ 0x1000000010000020LL |
#define | TNG_GMX_ENERGY_BOXYX 0x1000000010000021LL |
#define | TNG_GMX_ENERGY_BOXZX 0x1000000010000022LL |
#define | TNG_GMX_ENERGY_BOXZY 0x1000000010000023LL |
#define | TNG_GMX_ENERGY_BOXVELXX 0x1000000010000024LL |
#define | TNG_GMX_ENERGY_BOXVELYY 0x1000000010000025LL |
#define | TNG_GMX_ENERGY_BOXVELZZ 0x1000000010000026LL |
#define | TNG_GMX_ENERGY_BOXVELYX 0x1000000010000027LL |
#define | TNG_GMX_ENERGY_BOXVELZX 0x1000000010000028LL |
#define | TNG_GMX_ENERGY_BOXVELZY 0x1000000010000029LL |
#define | TNG_GMX_ENERGY_VOLUME 0x1000000010000030LL |
#define | TNG_GMX_ENERGY_DENSITY 0x1000000010000031LL |
#define | TNG_GMX_ENERGY_PV 0x1000000010000032LL |
#define | TNG_GMX_ENERGY_ENTHALPY 0x1000000010000033LL |
#define | TNG_GMX_ENERGY_VIR_XX 0x1000000010000034LL |
#define | TNG_GMX_ENERGY_VIR_XY 0x1000000010000035LL |
#define | TNG_GMX_ENERGY_VIR_XZ 0x1000000010000036LL |
#define | TNG_GMX_ENERGY_VIR_YX 0x1000000010000037LL |
#define | TNG_GMX_ENERGY_VIR_YY 0x1000000010000038LL |
#define | TNG_GMX_ENERGY_VIR_YZ 0x1000000010000039LL |
#define | TNG_GMX_ENERGY_VIR_ZX 0x1000000010000040LL |
#define | TNG_GMX_ENERGY_VIR_ZY 0x1000000010000041LL |
#define | TNG_GMX_ENERGY_VIR_ZZ 0x1000000010000042LL |
#define | TNG_GMX_ENERGY_SHAKEVIR_XX 0x1000000010000043LL |
#define | TNG_GMX_ENERGY_SHAKEVIR_XY 0x1000000010000044LL |
#define | TNG_GMX_ENERGY_SHAKEVIR_XZ 0x1000000010000045LL |
#define | TNG_GMX_ENERGY_SHAKEVIR_YX 0x1000000010000046LL |
#define | TNG_GMX_ENERGY_SHAKEVIR_YY 0x1000000010000047LL |
#define | TNG_GMX_ENERGY_SHAKEVIR_YZ 0x1000000010000048LL |
#define | TNG_GMX_ENERGY_SHAKEVIR_ZX 0x1000000010000049LL |
#define | TNG_GMX_ENERGY_SHAKEVIR_ZY 0x1000000010000050LL |
#define | TNG_GMX_ENERGY_SHAKEVIR_ZZ 0x1000000010000051LL |
#define | TNG_GMX_ENERGY_FORCEVIR_XX 0x1000000010000052LL |
#define | TNG_GMX_ENERGY_FORCEVIR_XY 0x1000000010000053LL |
#define | TNG_GMX_ENERGY_FORCEVIR_XZ 0x1000000010000054LL |
#define | TNG_GMX_ENERGY_FORCEVIR_YX 0x1000000010000055LL |
#define | TNG_GMX_ENERGY_FORCEVIR_YY 0x1000000010000056LL |
#define | TNG_GMX_ENERGY_FORCEVIR_YZ 0x1000000010000057LL |
#define | TNG_GMX_ENERGY_FORCEVIR_ZX 0x1000000010000058LL |
#define | TNG_GMX_ENERGY_FORCEVIR_ZY 0x1000000010000059LL |
#define | TNG_GMX_ENERGY_FORCEVIR_ZZ 0x1000000010000060LL |
#define | TNG_GMX_ENERGY_PRES_XX 0x1000000010000061LL |
#define | TNG_GMX_ENERGY_PRES_XY 0x1000000010000062LL |
#define | TNG_GMX_ENERGY_PRES_XZ 0x1000000010000063LL |
#define | TNG_GMX_ENERGY_PRES_YX 0x1000000010000064LL |
#define | TNG_GMX_ENERGY_PRES_YY 0x1000000010000065LL |
#define | TNG_GMX_ENERGY_PRES_YZ 0x1000000010000066LL |
#define | TNG_GMX_ENERGY_PRES_ZX 0x1000000010000067LL |
#define | TNG_GMX_ENERGY_PRES_ZY 0x1000000010000068LL |
#define | TNG_GMX_ENERGY_PRES_ZZ 0x1000000010000069LL |
#define | TNG_GMX_ENERGY_SURFXSURFTEN 0x1000000010000070LL |
#define | TNG_GMX_ENERGY_MUX 0x1000000010000071LL |
#define | TNG_GMX_ENERGY_MUY 0x1000000010000072LL |
#define | TNG_GMX_ENERGY_MUZ 0x1000000010000073LL |
#define | TNG_GMX_ENERGY_VCOS 0x1000000010000074LL |
#define | TNG_GMX_ENERGY_VISC 0x1000000010000075LL |
#define | TNG_GMX_ENERGY_BAROSTAT 0x1000000010000076LL |
#define | TNG_GMX_ENERGY_LAMB_SYSTEM 0x1000000010000078LL |
#define | TNG_GMX_SELECTION_GROUP_NAMES 0x1000000010000079LL |
#define | TNG_GMX_ATOM_SELECTION_GROUP 0x1000000010000080LL |
Enumerations | |
enum | tng_file_endianness { TNG_BIG_ENDIAN, TNG_LITTLE_ENDIAN } |
enum | tng_endianness_32 { TNG_BIG_ENDIAN_32, TNG_LITTLE_ENDIAN_32, TNG_BYTE_PAIR_SWAP_32 } |
enum | tng_endianness_64 { TNG_BIG_ENDIAN_64, TNG_LITTLE_ENDIAN_64, TNG_QUAD_SWAP_64, TNG_BYTE_PAIR_SWAP_64, TNG_BYTE_SWAP_64 } |
enum | tng_compression { TNG_UNCOMPRESSED, TNG_XTC_COMPRESSION, TNG_TNG_COMPRESSION, TNG_GZIP_COMPRESSION } |
enum | tng_hash_type { TNG_NO_HASH, TNG_MD5, TNG_SHA256 } |
enum | tng_block_type { TNG_NON_TRAJECTORY_BLOCK, TNG_TRAJECTORY_BLOCK } |
enum | tng_particle_dependency { TNG_NON_PARTICLE_BLOCK_DATA, TNG_PARTICLE_BLOCK_DATA } |
enum | tng_bool { TNG_FALSE, TNG_TRUE } |
enum | tng_variable_n_atoms_flag { TNG_CONSTANT_N_ATOMS, TNG_VARIABLE_N_ATOMS } |
enum | tng_function_status { TNG_SUCCESS, TNG_FAILURE, TNG_CRITICAL } |
enum | tng_hash_mode { TNG_SKIP_HASH, TNG_USE_HASH } |
enum | tng_data_type { TNG_CHAR_DATA, TNG_INT_DATA, TNG_FLOAT_DATA, TNG_DOUBLE_DATA } |
Functions | |
tng_function_status DECLSPECDLLEXPORT | tng_version_major (const tng_trajectory_t tng_data, int *version) |
Get the major version of the TNG library. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_version_minor (const tng_trajectory_t tng_data, int *version) |
Get the minor version of the TNG library. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_version_patchlevel (const tng_trajectory_t tng_data, int *patch_level) |
Get the patch level of the TNG library. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_version (const tng_trajectory_t tng_data, char *version, const int max_len) |
Get the full version string of the TNG library. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_trajectory_init (tng_trajectory_t *tng_data_p) |
Setup a trajectory data container. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_trajectory_destroy (tng_trajectory_t *tng_data_p) |
Clean up a trajectory data container. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_trajectory_init_from_src (const tng_trajectory_t src, tng_trajectory_t *dest_p) |
Copy a trajectory data container (dest is setup as well). More... | |
tng_function_status DECLSPECDLLEXPORT | tng_input_file_get (const tng_trajectory_t tng_data, char *file_name, const int max_len) |
Get the name of the input file. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_input_file_set (const tng_trajectory_t tng_data, const char *file_name) |
Set the name of the input file. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_output_file_get (const tng_trajectory_t tng_data, char *file_name, const int max_len) |
Get the name of the output file. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_output_file_set (const tng_trajectory_t tng_data, const char *file_name) |
Set the name of the output file. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_output_append_file_set (const tng_trajectory_t tng_data, const char *file_name) |
Set the name of the output file for appending. The output file will not be overwritten. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_output_file_endianness_get (const tng_trajectory_t tng_data, tng_file_endianness *endianness) |
Get the endianness of the output file. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_output_file_endianness_set (const tng_trajectory_t tng_data, const tng_file_endianness endianness) |
Set the endianness of the output file. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_first_program_name_get (const tng_trajectory_t tng_data, char *name, const int max_len) |
Get the name of the program used when creating the trajectory. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_first_program_name_set (const tng_trajectory_t tng_data, const char *new_name) |
Set the name of the program used when creating the trajectory. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_last_program_name_get (const tng_trajectory_t tng_data, char *name, const int max_len) |
Get the name of the program used when last modifying the trajectory. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_last_program_name_set (const tng_trajectory_t tng_data, const char *new_name) |
Set the name of the program used when last modifying the trajectory. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_first_user_name_get (const tng_trajectory_t tng_data, char *name, const int max_len) |
Get the name of the user who created the trajectory. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_first_user_name_set (const tng_trajectory_t tng_data, const char *new_name) |
Set the name of the user who created the trajectory. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_last_user_name_get (const tng_trajectory_t tng_data, char *name, const int max_len) |
Get the name of the user who last modified the trajectory. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_last_user_name_set (const tng_trajectory_t tng_data, const char *new_name) |
Set the name of the user who last modified the trajectory. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_first_computer_name_get (const tng_trajectory_t tng_data, char *name, const int max_len) |
Get the name of the computer used when creating the trajectory. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_first_computer_name_set (const tng_trajectory_t tng_data, const char *new_name) |
Set the name of the computer used when creating the trajectory. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_last_computer_name_get (const tng_trajectory_t tng_data, char *name, const int max_len) |
Get the name of the computer used when last modifying the trajectory. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_last_computer_name_set (const tng_trajectory_t tng_data, const char *new_name) |
Set the name of the computer used when last modifying the trajectory. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_first_signature_get (const tng_trajectory_t tng_data, char *signature, const int max_len) |
Get the pgp_signature of the user creating the trajectory. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_first_signature_set (const tng_trajectory_t tng_data, const char *signature) |
Set the pgp_signature of the user creating the trajectory. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_last_signature_get (const tng_trajectory_t tng_data, char *signature, const int max_len) |
Get the pgp_signature of the user last modifying the trajectory. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_last_signature_set (const tng_trajectory_t tng_data, const char *signature) |
Set the pgp_signature of the user last modifying the trajectory. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_forcefield_name_get (const tng_trajectory_t tng_data, char *name, const int max_len) |
Get the name of the forcefield used in the trajectory. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_forcefield_name_set (const tng_trajectory_t tng_data, const char *new_name) |
Set the name of the forcefield used in the trajectory. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_medium_stride_length_get (const tng_trajectory_t tng_data, int64_t *len) |
Get the medium stride length of the trajectory. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_medium_stride_length_set (const tng_trajectory_t tng_data, const int64_t len) |
Set the medium stride length of the trajectory. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_long_stride_length_get (const tng_trajectory_t tng_data, int64_t *len) |
Get the long stride length of the trajectory. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_long_stride_length_set (const tng_trajectory_t tng_data, const int64_t len) |
Set the long stride length of the trajectory. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_time_per_frame_get (const tng_trajectory_t tng_data, double *time) |
Get the current time per frame of the trajectory. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_time_per_frame_set (const tng_trajectory_t tng_data, const double time) |
Set the time per frame of the trajectory. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_input_file_len_get (const tng_trajectory_t tng_data, int64_t *len) |
Get the length of the input file. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_num_frames_get (const tng_trajectory_t tng_data, int64_t *n) |
Get the number of frames in the trajectory. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_compression_precision_get (const tng_trajectory_t tng_data, double *precision) |
Get the precision of lossy compression. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_compression_precision_set (const tng_trajectory_t tng_data, const double precision) |
Set the precision of lossy compression. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_implicit_num_particles_set (const tng_trajectory_t tng_data, const int64_t n) |
Set the number of particles, in the case no molecular system is used. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_num_particles_get (const tng_trajectory_t tng_data, int64_t *n) |
Get the current number of particles. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_num_particles_variable_get (const tng_trajectory_t tng_data, char *variable) |
Get if the number of particle can be varied during the simulation. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_num_molecule_types_get (const tng_trajectory_t tng_data, int64_t *n) |
Get the number of molecule types (length of tng_data->molecules). More... | |
tng_function_status DECLSPECDLLEXPORT | tng_num_molecules_get (const tng_trajectory_t tng_data, int64_t *n) |
Get the current total number of molecules. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_molecule_cnt_list_get (const tng_trajectory_t tng_data, int64_t **mol_cnt_list) |
Get the list of the count of each molecule. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_distance_unit_exponential_get (const tng_trajectory_t tng_data, int64_t *exp) |
Get the exponent used for distances in the trajectory. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_distance_unit_exponential_set (const tng_trajectory_t tng_data, const int64_t exp) |
Set the exponent used for distances in the trajectory. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_num_frames_per_frame_set_get (const tng_trajectory_t tng_data, int64_t *n) |
Get the number of frames per frame set. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_num_frames_per_frame_set_set (const tng_trajectory_t tng_data, const int64_t n) |
Set the number of frames per frame set. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_num_frame_sets_get (const tng_trajectory_t tng_data, int64_t *n) |
Get the number of frame sets. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_current_frame_set_get (const tng_trajectory_t tng_data, tng_trajectory_frame_set_t *frame_set_p) |
Get the current trajectory frame set. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_frame_set_nr_find (const tng_trajectory_t tng_data, const int64_t nr) |
Find the requested frame set number. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_frame_set_of_frame_find (const tng_trajectory_t tng_data, const int64_t frame) |
Find the frame set containing a specific frame. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_frame_set_next_frame_set_file_pos_get (const tng_trajectory_t tng_data, const tng_trajectory_frame_set_t frame_set, int64_t *pos) |
Get the file position of the next frame set in the input file. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_frame_set_prev_frame_set_file_pos_get (const tng_trajectory_t tng_data, const tng_trajectory_frame_set_t frame_set, int64_t *pos) |
Get the file position of the previous frame set in the input file. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_frame_set_frame_range_get (const tng_trajectory_t tng_data, const tng_trajectory_frame_set_t frame_set, int64_t *first_frame, int64_t *last_frame) |
Get the first and last frames of the frame set. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_molecule_alloc (const tng_trajectory_t tng_data, tng_molecule_t *molecule_p) |
Allocate memory for and setup a molecule container. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_molecule_free (const tng_trajectory_t tng_data, tng_molecule_t *molecule_p) |
Clean up a molecule container and free its allocated memory. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_molecule_init (const tng_trajectory_t tng_data, const tng_molecule_t molecule) |
Setup a molecule container. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_molecule_destroy (const tng_trajectory_t tng_data, const tng_molecule_t molecule) |
Clean up a molecule container. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_molecule_add (const tng_trajectory_t tng_data, const char *name, tng_molecule_t *molecule) |
Add a molecule to the trajectory. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_molecule_w_id_add (const tng_trajectory_t tng_data, const char *name, const int64_t id, tng_molecule_t *molecule) |
Add a molecule with a specific ID to the trajectory. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_molecule_existing_add (const tng_trajectory_t tng_data, tng_molecule_t *molecule) |
Add an existing molecule (from a molecule container) to the trajectory. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_molecule_name_get (const tng_trajectory_t tng_data, const tng_molecule_t molecule, char *name, const int max_len) |
Get the name of a molecule. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_molecule_name_set (const tng_trajectory_t tng_data, const tng_molecule_t molecule, const char *new_name) |
Set the name of a molecule. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_molecule_cnt_get (const tng_trajectory_t tng_data, const tng_molecule_t molecule, int64_t *cnt) |
Get the count of a molecule. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_molecule_cnt_set (const tng_trajectory_t tng_data, const tng_molecule_t molecule, const int64_t cnt) |
Set the count of a molecule. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_molecule_find (const tng_trajectory_t tng_data, const char *name, const int64_t id, tng_molecule_t *molecule) |
Find a molecule. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_molecule_of_index_get (const tng_trajectory_t tng_data, const int64_t index, tng_molecule_t *molecule) |
Retrieve the molecule with specified index in the list of molecules. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_molecule_system_copy (const tng_trajectory_t tng_data_src, const tng_trajectory_t tng_data_dest) |
Copy all molecules and the molecule counts from one TNG trajectory to another. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_molecule_num_chains_get (const tng_trajectory_t tng_data, const tng_molecule_t molecule, int64_t *n) |
Get the number of chains in a molecule. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_molecule_chain_of_index_get (const tng_trajectory_t tng_data, const tng_molecule_t molecule, const int64_t index, tng_chain_t *chain) |
Retrieve the chain of a molecule with specified index in the list of chains. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_molecule_num_residues_get (const tng_trajectory_t tng_data, const tng_molecule_t molecule, int64_t *n) |
Get the number of residues in a molecule. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_molecule_residue_of_index_get (const tng_trajectory_t tng_data, const tng_molecule_t molecule, const int64_t index, tng_residue_t *residue) |
Retrieve the residue of a molecule with specified index in the list of chains. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_molecule_num_atoms_get (const tng_trajectory_t tng_data, const tng_molecule_t molecule, int64_t *n) |
Get the number of atoms in a molecule. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_molecule_atom_of_index_get (const tng_trajectory_t tng_data, const tng_molecule_t molecule, const int64_t index, tng_atom_t *atom) |
Retrieve the atom of a molecule with specified index in the list of atoms. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_molecule_chain_find (const tng_trajectory_t tng_data, const tng_molecule_t molecule, const char *name, const int64_t id, tng_chain_t *chain) |
Find a chain in a molecule. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_molecule_chain_add (const tng_trajectory_t tng_data, const tng_molecule_t molecule, const char *name, tng_chain_t *chain) |
Add a chain to a molecule. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_molecule_chain_w_id_add (const tng_trajectory_t tng_data, const tng_molecule_t molecule, const char *name, const int64_t id, tng_chain_t *chain) |
Add a chain with a specific id to a molecule. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_molecule_bond_add (const tng_trajectory_t tng_data, const tng_molecule_t molecule, const int64_t from_atom_id, const int64_t to_atom_id, tng_bond_t *bond) |
Add a bond between two atoms to a molecule. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_molecule_atom_find (const tng_trajectory_t tng_data, const tng_molecule_t molecule, const char *name, const int64_t id, tng_atom_t *atom) |
Find an atom in a molecule. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_chain_name_get (const tng_trajectory_t tng_data, const tng_chain_t chain, char *name, const int max_len) |
Get the name of a chain. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_chain_name_set (const tng_trajectory_t tng_data, const tng_chain_t chain, const char *new_name) |
Set the name of a chain. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_chain_num_residues_get (const tng_trajectory_t tng_data, const tng_chain_t chain, int64_t *n) |
Get the number of residues in a molecule chain. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_chain_residue_of_index_get (const tng_trajectory_t tng_data, const tng_chain_t chain, const int64_t index, tng_residue_t *residue) |
Retrieve the residue of a chain with specified index in the list of residues. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_chain_residue_find (const tng_trajectory_t tng_data, const tng_chain_t chain, const char *name, const int64_t id, tng_residue_t *residue) |
Find a residue in a chain. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_chain_residue_add (const tng_trajectory_t tng_data, const tng_chain_t chain, const char *name, tng_residue_t *residue) |
Add a residue to a chain. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_chain_residue_w_id_add (const tng_trajectory_t tng_data, const tng_chain_t chain, const char *name, const int64_t id, tng_residue_t *residue) |
Add a residue with a specific ID to a chain. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_residue_name_get (const tng_trajectory_t tng_data, const tng_residue_t residue, char *name, const int max_len) |
Get the name of a residue. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_residue_name_set (const tng_trajectory_t tng_data, const tng_residue_t residue, const char *new_name) |
Set the name of a residue. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_residue_num_atoms_get (const tng_trajectory_t tng_data, const tng_residue_t residue, int64_t *n) |
Get the number of atoms in a residue. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_residue_atom_of_index_get (const tng_trajectory_t tng_data, const tng_residue_t residue, const int64_t index, tng_atom_t *atom) |
Retrieve the atom of a residue with specified index in the list of atoms. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_residue_atom_add (const tng_trajectory_t tng_data, const tng_residue_t residue, const char *atom_name, const char *atom_type, tng_atom_t *atom) |
Add an atom to a residue. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_residue_atom_w_id_add (const tng_trajectory_t tng_data, const tng_residue_t residue, const char *atom_name, const char *atom_type, const int64_t id, tng_atom_t *atom) |
Add an atom with a specific ID to a residue. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_atom_residue_get (const tng_trajectory_t tng_data, const tng_atom_t atom, tng_residue_t *residue) |
Get the residue of an atom. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_atom_name_get (const tng_trajectory_t tng_data, const tng_atom_t atom, char *name, const int max_len) |
Get the name of an atom. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_atom_name_set (const tng_trajectory_t tng_data, const tng_atom_t atom, const char *new_name) |
Set the name of an atom. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_atom_type_get (const tng_trajectory_t tng_data, const tng_atom_t atom, char *type, const int max_len) |
Get the type of an atom. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_atom_type_set (const tng_trajectory_t tng_data, const tng_atom_t atom, const char *new_type) |
Set the atom type of an atom. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_molecule_name_of_particle_nr_get (const tng_trajectory_t tng_data, const int64_t nr, char *name, const int max_len) |
Get the molecule name of real particle number (number in mol system). More... | |
tng_function_status DECLSPECDLLEXPORT | tng_molecule_id_of_particle_nr_get (const tng_trajectory_t tng_data, const int64_t nr, int64_t *id) |
Get the molecule id of real particle number (number in mol system). More... | |
tng_function_status DECLSPECDLLEXPORT | tng_molsystem_bonds_get (const tng_trajectory_t tng_data, int64_t *n_bonds, int64_t **from_atoms, int64_t **to_atoms) |
Get the bonds of the current molecular system. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_chain_name_of_particle_nr_get (const tng_trajectory_t tng_data, const int64_t nr, char *name, const int max_len) |
Get the chain name of real particle number (number in mol system). More... | |
tng_function_status DECLSPECDLLEXPORT | tng_residue_name_of_particle_nr_get (const tng_trajectory_t tng_data, const int64_t nr, char *name, const int max_len) |
Get the residue name of real particle number (number in mol system). More... | |
tng_function_status DECLSPECDLLEXPORT | tng_residue_id_of_particle_nr_get (const tng_trajectory_t tng_data, const int64_t nr, int64_t *id) |
Get the residue id (local to molecule) of real particle number (number in mol system). More... | |
tng_function_status DECLSPECDLLEXPORT | tng_global_residue_id_of_particle_nr_get (const tng_trajectory_t tng_data, const int64_t nr, int64_t *id) |
Get the residue id (based on other molecules and molecule counts) of real particle number (number in mol system). More... | |
tng_function_status DECLSPECDLLEXPORT | tng_atom_name_of_particle_nr_get (const tng_trajectory_t tng_data, const int64_t nr, char *name, const int max_len) |
Get the atom name of real particle number (number in mol system). More... | |
tng_function_status DECLSPECDLLEXPORT | tng_atom_type_of_particle_nr_get (const tng_trajectory_t tng_data, const int64_t nr, char *type, const int max_len) |
Get the atom type of real particle number (number in mol system). More... | |
tng_function_status DECLSPECDLLEXPORT | tng_particle_mapping_add (const tng_trajectory_t tng_data, const int64_t num_first_particle, const int64_t n_particles, const int64_t *mapping_table) |
Add a particle mapping table. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_frame_set_particle_mapping_free (const tng_trajectory_t tng_data) |
Remove all particle mappings (in memory) from the current frame set. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_file_headers_read (const tng_trajectory_t tng_data, const char hash_mode) |
Read the header blocks from the input_file of tng_data. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_file_headers_write (const tng_trajectory_t tng_data, const char hash_mode) |
Write the header blocks to the output_file of tng_data. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_block_read_next (const tng_trajectory_t tng_data, const tng_gen_block_t block_data, const char hash_mode) |
Read one (the next) block (of any kind) from the input_file of tng_data. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_frame_set_read (const tng_trajectory_t tng_data, const char hash_mode) |
Read one frame set, including all particle mapping blocks and data blocks, starting from the current file position. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_frame_set_read_current_only_data_from_block_id (const tng_trajectory_t tng_data, const char hash_mode, const int64_t block_id) |
Read data from the current frame set from the input_file. Only read particle mapping and data blocks matching the specified block_id. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_frame_set_read_next (const tng_trajectory_t tng_data, const char hash_mode) |
Read one (the next) frame set, including particle mapping and related data blocks from the input_file of tng_data. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_frame_set_read_next_only_data_from_block_id (const tng_trajectory_t tng_data, const char hash_mode, const int64_t block_id) |
Read one (the next) frame set, including particle mapping and data blocks with a specific block id from the input_file of tng_data. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_frame_set_write (const tng_trajectory_t tng_data, const char hash_mode) |
Write one frame set, including mapping and related data blocks to the output_file of tng_data. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_frame_set_premature_write (const tng_trajectory_t tng_data, const char hash_mode) |
Write one frame set even if it does not have as many frames as expected. The function also writes mapping and related data blocks to the output_file of tng_data. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_frame_set_new (const tng_trajectory_t tng_data, const int64_t first_frame, const int64_t n_frames) |
Create and initialise a frame set. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_frame_set_with_time_new (const tng_trajectory_t tng_data, const int64_t first_frame, const int64_t n_frames, const double first_frame_time) |
Create and initialise a frame set with the time of the first frame specified. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_frame_set_first_frame_time_set (const tng_trajectory_t tng_data, const double first_frame_time) |
Set the time stamp of the first frame of the current frame set. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_first_frame_nr_of_next_frame_set_get (const tng_trajectory_t tng_data, int64_t *frame) |
Read the number of the first frame of the next frame set. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_data_block_add (const tng_trajectory_t tng_data, const int64_t id, const char *block_name, const char datatype, const char block_type_flag, int64_t n_frames, const int64_t n_values_per_frame, int64_t stride_length, const int64_t codec_id, void *new_data) |
Add a non-particle dependent data block. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_particle_data_block_add (const tng_trajectory_t tng_data, const int64_t id, const char *block_name, const char datatype, const char block_type_flag, int64_t n_frames, const int64_t n_values_per_frame, int64_t stride_length, const int64_t num_first_particle, const int64_t n_particles, const int64_t codec_id, void *new_data) |
Add a particle dependent data block. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_data_block_name_get (const tng_trajectory_t tng_data, const int64_t block_id, char *name, const int max_len) |
Get the name of a data block of a specific ID. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_data_block_dependency_get (const tng_trajectory_t tng_data, const int64_t block_id, int *block_dependency) |
Get the dependency of a data block of a specific ID. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_data_block_num_values_per_frame_get (const tng_trajectory_t tng_data, const int64_t block_id, int64_t *n_values_per_frame) |
Get the number of values per frame of a data block of a specific ID. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_frame_data_write (const tng_trajectory_t tng_data, const int64_t frame_nr, const int64_t block_id, const void *values, const char hash_mode) |
Write data of one trajectory frame to the output_file of tng_data. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_frame_particle_data_write (const tng_trajectory_t tng_data, const int64_t frame_nr, const int64_t block_id, const int64_t val_first_particle, const int64_t val_n_particles, const void *values, const char hash_mode) |
Write particle data of one trajectory frame to the output_file of tng_data. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_data_values_free (const tng_trajectory_t tng_data, union data_values **values, const int64_t n_frames, const int64_t n_values_per_frame, const char type) |
Free data of an array of values (2D). More... | |
tng_function_status DECLSPECDLLEXPORT | tng_particle_data_values_free (const tng_trajectory_t tng_data, union data_values ***values, const int64_t n_frames, const int64_t n_particles, const int64_t n_values_per_frame, const char type) |
Free data of an array of values (3D). More... | |
tng_function_status DECLSPECDLLEXPORT | tng_data_get (const tng_trajectory_t tng_data, const int64_t block_id, union data_values ***values, int64_t *n_frames, int64_t *n_values_per_frame, char *type) |
Retrieve non-particle data, from the last read frame set. Obsolete! More... | |
tng_function_status DECLSPECDLLEXPORT | tng_data_vector_get (const tng_trajectory_t tng_data, const int64_t block_id, void **values, int64_t *n_frames, int64_t *stride_length, int64_t *n_values_per_frame, char *type) |
Retrieve a vector (1D array) of non-particle data, from the last read frame set. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_data_interval_get (const tng_trajectory_t tng_data, const int64_t block_id, const int64_t start_frame_nr, const int64_t end_frame_nr, const char hash_mode, union data_values ***values, int64_t *n_values_per_frame, char *type) |
Read and retrieve non-particle data, in a specific interval. Obsolete! More... | |
tng_function_status DECLSPECDLLEXPORT | tng_data_vector_interval_get (const tng_trajectory_t tng_data, const int64_t block_id, const int64_t start_frame_nr, const int64_t end_frame_nr, const char hash_mode, void **values, int64_t *stride_length, int64_t *n_values_per_frame, char *type) |
Read and retrieve a vector (1D array) of non-particle data, in a specific interval. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_particle_data_get (const tng_trajectory_t tng_data, const int64_t block_id, union data_values ****values, int64_t *n_frames, int64_t *n_particles, int64_t *n_values_per_frame, char *type) |
Retrieve particle data, from the last read frame set. Obsolete! More... | |
tng_function_status DECLSPECDLLEXPORT | tng_particle_data_vector_get (const tng_trajectory_t tng_data, 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) |
Retrieve a vector (1D array) of particle data, from the last read frame set. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_particle_data_interval_get (const tng_trajectory_t tng_data, const int64_t block_id, const int64_t start_frame_nr, const int64_t end_frame_nr, const char hash_mode, union data_values ****values, int64_t *n_particles, int64_t *n_values_per_frame, char *type) |
Read and retrieve particle data, in a specific interval. Obsolete! More... | |
tng_function_status DECLSPECDLLEXPORT | tng_particle_data_vector_interval_get (const tng_trajectory_t tng_data, const int64_t block_id, const int64_t start_frame_nr, const int64_t end_frame_nr, const char hash_mode, void **values, int64_t *n_particles, int64_t *stride_length, int64_t *n_values_per_frame, char *type) |
Read and retrieve a vector (1D array) particle data, in a specific interval. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_data_get_stride_length (const tng_trajectory_t tng_data, const int64_t block_id, int64_t frame, int64_t *stride_length) |
Get the stride length of a specific data (particle dependency does not matter) block, either in the current frame set or of a specific frame. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_time_get_str (const tng_trajectory_t tng_data, char *time) |
Get the date and time of initial file creation in ISO format (string). More... | |
tng_function_status DECLSPECDLLEXPORT | tng_util_trajectory_open (const char *filename, const char mode, tng_trajectory_t *tng_data_p) |
High-level function for opening and initializing a TNG trajectory. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_util_trajectory_close (tng_trajectory_t *tng_data_p) |
High-level function for closing a TNG trajectory. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_util_time_of_frame_get (const tng_trajectory_t tng_data, const int64_t frame_nr, double *time) |
High-level function for getting the time (in seconds) of a frame. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_util_pos_read (const tng_trajectory_t tng_data, float **positions, int64_t *stride_length) |
High-level function for reading the positions of all particles from all frames. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_util_vel_read (const tng_trajectory_t tng_data, float **velocities, int64_t *stride_length) |
High-level function for reading the velocities of all particles from all frames. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_util_force_read (const tng_trajectory_t tng_data, float **forces, int64_t *stride_length) |
High-level function for reading the forces of all particles from all frames. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_util_box_shape_read (const tng_trajectory_t tng_data, float **box_shape, int64_t *stride_length) |
High-level function for reading the box shape from all frames. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_util_particle_data_next_frame_read (const tng_trajectory_t tng_data, const int64_t block_id, void **values, char *data_type, int64_t *retrieved_frame_number, double *retrieved_time) |
High-level function for reading the next frame of particle-dependent data of a specific type. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_util_non_particle_data_next_frame_read (const tng_trajectory_t tng_data, const int64_t block_id, void **values, char *data_type, int64_t *retrieved_frame_number, double *retrieved_time) |
High-level function for reading the next frame of non-particle-dependent data of a specific type. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_util_pos_read_range (const tng_trajectory_t tng_data, const int64_t first_frame, const int64_t last_frame, float **positions, int64_t *stride_length) |
High-level function for reading the positions of all particles from a specific range of frames. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_util_vel_read_range (const tng_trajectory_t tng_data, const int64_t first_frame, const int64_t last_frame, float **velocities, int64_t *stride_length) |
High-level function for reading the velocities of all particles from a specific range of frames. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_util_force_read_range (const tng_trajectory_t tng_data, const int64_t first_frame, const int64_t last_frame, float **forces, int64_t *stride_length) |
High-level function for reading the forces of all particles from a specific range of frames. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_util_box_shape_read_range (const tng_trajectory_t tng_data, const int64_t first_frame, const int64_t last_frame, float **box_shape, int64_t *stride_length) |
High-level function for reading the box shape from a specific range of frames. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_util_generic_write_interval_set (const tng_trajectory_t tng_data, const int64_t i, const int64_t n_values_per_frame, const int64_t block_id, const char *block_name, const char particle_dependency, const char compression) |
High-level function for setting the writing interval of data blocks. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_util_generic_write_interval_double_set (const tng_trajectory_t tng_data, const int64_t i, const int64_t n_values_per_frame, const int64_t block_id, const char *block_name, const char particle_dependency, const char compression) |
High-level function for setting the writing interval of data blocks containing double precision data. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_util_generic_write_frequency_set (const tng_trajectory_t tng_data, const int64_t i, const int64_t n_values_per_frame, const int64_t block_id, const char *block_name, const char particle_dependency, const char compression) |
High-level function for setting the writing interval of data blocks. Obsolete! Use tng_util_generic_write_interval_set() More... | |
tng_function_status DECLSPECDLLEXPORT | tng_util_pos_write_interval_set (const tng_trajectory_t tng_data, const int64_t i) |
High-level function for setting the writing interval of position data blocks. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_util_pos_write_interval_double_set (const tng_trajectory_t tng_data, const int64_t i) |
High-level function for setting the writing interval of position data blocks containing double precision data. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_util_pos_write_frequency_set (const tng_trajectory_t tng_data, const int64_t i) |
High-level function for setting the writing interval of position data blocks. Obsolete! Use tng_util_pos_write_interval_set() More... | |
tng_function_status DECLSPECDLLEXPORT | tng_util_vel_write_interval_set (const tng_trajectory_t tng_data, const int64_t i) |
High-level function for setting the writing interval of velocity data blocks. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_util_vel_write_interval_double_set (const tng_trajectory_t tng_data, const int64_t i) |
High-level function for setting the writing interval of velocity data blocks containing double precision data. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_util_vel_write_frequency_set (const tng_trajectory_t tng_data, const int64_t i) |
High-level function for setting the writing interval of velocity data blocks. Obsolete! Use tng_util_vel_write_interval_set() More... | |
tng_function_status DECLSPECDLLEXPORT | tng_util_force_write_interval_set (const tng_trajectory_t tng_data, const int64_t i) |
High-level function for setting the writing interval of force data blocks. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_util_force_write_interval_double_set (const tng_trajectory_t tng_data, const int64_t i) |
High-level function for setting the writing interval of force data blocks containing double precision data. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_util_force_write_frequency_set (const tng_trajectory_t tng_data, const int64_t i) |
High-level function for setting the writing interval of force data blocks. Obsolete! Use tng_util_force_write_interval_set() More... | |
tng_function_status DECLSPECDLLEXPORT | tng_util_box_shape_write_interval_set (const tng_trajectory_t tng_data, const int64_t i) |
High-level function for setting the writing interval of box shape data blocks. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_util_box_shape_write_interval_double_set (const tng_trajectory_t tng_data, const int64_t i) |
High-level function for setting the writing interval of box shape data blocks containing double precision data. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_util_box_shape_write_frequency_set (const tng_trajectory_t tng_data, const int64_t i) |
High-level function for setting the writing interval of velocity data blocks. Obsolete! Use tng_util_box_shape_write_interval_set() More... | |
tng_function_status DECLSPECDLLEXPORT | tng_util_generic_write (const tng_trajectory_t tng_data, const int64_t frame_nr, const float *values, const int64_t n_values_per_frame, const int64_t block_id, const char *block_name, const char particle_dependency, const char compression) |
High-level function for writing data of one frame to a data block. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_util_generic_double_write (const tng_trajectory_t tng_data, const int64_t frame_nr, const double *values, const int64_t n_values_per_frame, const int64_t block_id, const char *block_name, const char particle_dependency, const char compression) |
High-level function for writing data of one frame to a double precision data block. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_util_pos_write (const tng_trajectory_t tng_data, const int64_t frame_nr, const float *positions) |
High-level function for adding data to positions data blocks. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_util_pos_double_write (const tng_trajectory_t tng_data, const int64_t frame_nr, const double *positions) |
High-level function for adding data to positions data blocks at double precision. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_util_vel_write (const tng_trajectory_t tng_data, const int64_t frame_nr, const float *velocities) |
High-level function for adding data to velocities data blocks. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_util_vel_double_write (const tng_trajectory_t tng_data, const int64_t frame_nr, const double *velocities) |
High-level function for adding data to velocities data blocks at double precision. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_util_force_write (const tng_trajectory_t tng_data, const int64_t frame_nr, const float *forces) |
High-level function for adding data to forces data blocks. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_util_force_double_write (const tng_trajectory_t tng_data, const int64_t frame_nr, const double *forces) |
High-level function for adding data to forces data blocks at double precision. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_util_box_shape_write (const tng_trajectory_t tng_data, const int64_t frame_nr, const float *box_shape) |
High-level function for adding data to box shape data blocks. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_util_box_shape_double_write (const tng_trajectory_t tng_data, const int64_t frame_nr, const double *box_shape) |
High-level function for adding data to box shape data blocks at double precision. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_util_generic_with_time_write (const tng_trajectory_t tng_data, const int64_t frame_nr, const double time, const float *values, const int64_t n_values_per_frame, const int64_t block_id, const char *block_name, const char particle_dependency, const char compression) |
High-level function for writing data of one frame to a data block. If the frame is at the beginning of a frame set the time stamp of the frame set is set. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_util_generic_with_time_double_write (const tng_trajectory_t tng_data, const int64_t frame_nr, const double time, const double *values, const int64_t n_values_per_frame, const int64_t block_id, const char *block_name, const char particle_dependency, const char compression) |
High-level function for writing data of one frame to a double precision data block. If the frame is at the beginning of a frame set the time stamp of the frame set is set. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_util_pos_with_time_write (const tng_trajectory_t tng_data, const int64_t frame_nr, const double time, const float *positions) |
High-level function for adding data to positions data blocks. If the frame is at the beginning of a frame set the time stamp of the frame set is set. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_util_pos_with_time_double_write (const tng_trajectory_t tng_data, const int64_t frame_nr, const double time, const double *positions) |
High-level function for adding data to positions data blocks at double precision. If the frame is at the beginning of a frame set the time stamp of the frame set is set. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_util_vel_with_time_write (const tng_trajectory_t tng_data, const int64_t frame_nr, const double time, const float *velocities) |
High-level function for adding data to velocities data blocks. If the frame is at the beginning of a frame set the time stamp of the frame set is set. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_util_vel_with_time_double_write (const tng_trajectory_t tng_data, const int64_t frame_nr, const double time, const double *velocities) |
High-level function for adding data to velocities data blocks at double precision. If the frame is at the beginning of a frame set the time stamp of the frame set is set. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_util_force_with_time_write (const tng_trajectory_t tng_data, const int64_t frame_nr, const double time, const float *forces) |
High-level function for adding data to forces data blocks. If the frame is at the beginning of a frame set the time stamp of the frame set is set. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_util_force_with_time_double_write (const tng_trajectory_t tng_data, const int64_t frame_nr, const double time, const double *forces) |
High-level function for adding data to forces data blocks at double precision. If the frame is at the beginning of a frame set the time stamp of the frame set is set. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_util_box_shape_with_time_write (const tng_trajectory_t tng_data, const int64_t frame_nr, const double time, const float *box_shape) |
High-level function for adding data to box shape data blocks. If the frame is at the beginning of a frame set the time stamp of the frame set is set. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_util_box_shape_with_time_double_write (const tng_trajectory_t tng_data, const int64_t frame_nr, const double time, const double *box_shape) |
High-level function for adding data to box shape data blocks at double precision. If the frame is at the beginning of a frame set the time stamp of the frame set is set. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_util_frame_current_compression_get (const tng_trajectory_t tng_data, const int64_t block_id, int64_t *codec_id, double *factor) |
High-level function for getting the compression method and multiplication factor of the last read frame of a specific data block. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_util_trajectory_next_frame_present_data_blocks_find (const tng_trajectory_t tng_data, int64_t current_frame, const int64_t n_requested_data_block_ids, const int64_t *requested_data_block_ids, int64_t *next_frame, int64_t *n_data_blocks_in_next_frame, int64_t **data_block_ids_in_next_frame) |
High-level function for determining the next frame with data and what data blocks have data for that frame. The search can be limited to certain data blocks. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_util_prepare_append_after_frame (const tng_trajectory_t tng_data, const int64_t prev_frame) |
Finds the frame set of the specified frame in order to prepare for writing after it. More... | |
tng_function_status DECLSPECDLLEXPORT | tng_util_num_frames_with_data_of_block_id_get (const tng_trajectory_t tng_data, const int64_t block_id, int64_t *n_frames) |
Get the number of frames containing data of a specific type. More... | |
API for input and output of tng trajectory files.
#define __PRI64_PREFIX "ll" |
#define __PRIPTR_PREFIX |
#define DECLSPECDLLEXPORT |
#define PRId64 __PRI64_PREFIX "d" |
#define PRIu64 __PRI64_PREFIX "u" |
#define PRIuPTR __PRIPTR_PREFIX "u" |
#define TNG_ASSERT | ( | cnd, | |
msg | |||
) | if(!(cnd)) {printf("%s\n", msg); assert(cnd);} |
#define TNG_FRAME_DEPENDENT 1 |
Flag to indicate frame dependent data.
#define TNG_MAX_STR_LEN 1024 |
The maximum allowed length of a string
#define TNG_MD5_HASH_LEN 16 |
The length of an MD5 hash
#define TNG_PARTICLE_DEPENDENT 2 |
Flag to indicate particle dependent data.
enum tng_block_type |
enum tng_bool |
enum tng_compression |
enum tng_data_type |
enum tng_endianness_32 |
enum tng_endianness_64 |
enum tng_file_endianness |
enum tng_function_status |
enum tng_hash_mode |
enum tng_hash_type |