diff options
Diffstat (limited to 'src/lib/tng_io.h')
| -rw-r--r-- | src/lib/tng_io.h | 33 |
1 files changed, 30 insertions, 3 deletions
diff --git a/src/lib/tng_io.h b/src/lib/tng_io.h index 1bf5424..2a85a2e 100644 --- a/src/lib/tng_io.h +++ b/src/lib/tng_io.h @@ -259,7 +259,9 @@ struct tng_particle_mapping { /** 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 */ + * trajectory. real_particle_numbers[0] is the real particle number + * (as it is numbered in the molecular system) of the first particle + * in the data blocks covered by this particle mapping block */ int64_t *real_particle_numbers; }; @@ -805,7 +807,7 @@ tng_function_status tng_residue_atom_add(tng_trajectory_t tng_data, /** * @brief Set the name of an atom. - * @param tng_data is the trajectory data container containing the 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 @@ -817,7 +819,7 @@ tng_function_status tng_atom_name_set(tng_trajectory_t tng_data, /** * @brief Set the atom type of an atom. - * @param tng_data is the trajectory data container containing the atom.. + * @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, TNG_FAILURE (1) if a minor error @@ -828,6 +830,31 @@ tng_function_status tng_atom_type_set(tng_trajectory_t tng_data, const char *new_type); /** + * @brief Add a particle mapping table. + * @details Each particle mapping table will be written as a separate block, + * followed by the data blocks for the corresponding particles. In most cases + * there is one particle mapping block for each thread writing the trajectory. + * @param tng_data is the trajectory, with the frame set to which to add + * the mapping block. + * @details The mapping information is added to the currently active frame set + * of tng_data + * @param first_particle_number is the first particle number of this mapping + * block. + * @param n_particles is the number of particles in this mapping block. + * @param mapping_table is a list of the real particle numbers (i.e. the numbers + * used in the molecular system). The list is n_particles long. + * @details mapping_table[0] is the real particle number of the first particle + * in the following data blocks. + * @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_mapping_add + (tng_trajectory_t tng_data, + const int64_t first_particle_number, + const int64_t n_particles, + const int64_t *mapping_table); + +/** * @brief Read the header blocks from the input_file of tng_data. * @details The trajectory blocks must be read separately and iteratively in chunks * to fit in memory. |