diff options
Diffstat (limited to 'src/lib')
| -rw-r--r-- | src/lib/tng_io.c | 29 | ||||
| -rw-r--r-- | src/lib/tng_io.h | 35 |
2 files changed, 52 insertions, 12 deletions
diff --git a/src/lib/tng_io.c b/src/lib/tng_io.c index 3da1ceb..fd20180 100644 --- a/src/lib/tng_io.c +++ b/src/lib/tng_io.c @@ -6228,11 +6228,12 @@ tng_function_status tng_trajectory_copy(tng_trajectory_t src, dest->medium_stride_length = src->medium_stride_length; dest->long_stride_length = src->long_stride_length; - dest->n_particle_data_blocks = src->n_particle_data_blocks; - dest->n_data_blocks = src->n_data_blocks; - - dest->non_tr_particle_data = src->non_tr_particle_data; - dest->non_tr_data = src->non_tr_data; + /* Currently the non trajectory data blocks are not copied since it + * can lead to problems when freeing memory in a parallel block. */ + dest->n_particle_data_blocks = 0; + dest->n_data_blocks = 0; + dest->non_tr_particle_data = 0; + dest->non_tr_data = 0; frame_set->first_frame = -1; frame_set->n_mapping_blocks = 0; @@ -6974,10 +6975,10 @@ tng_function_status tng_num_frame_sets_get(const tng_trajectory_t tng_data, } tng_function_status tng_current_frame_set_get - (const tng_trajectory_t tng_data, - tng_trajectory_frame_set_t frame_set) + (tng_trajectory_t tng_data, + tng_trajectory_frame_set_t *frame_set) { - frame_set = &tng_data->current_trajectory_frame_set; + *frame_set = &tng_data->current_trajectory_frame_set; return(TNG_SUCCESS); } @@ -7625,6 +7626,18 @@ tng_function_status tng_frame_set_prev_frame_set_file_pos_get return(TNG_SUCCESS); } +tng_function_status 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) +{ + *first_frame = frame_set->first_frame; + *last_frame = *first_frame + frame_set->n_frames - 1; + + return(TNG_SUCCESS); +} + /** Translate from the particle numbering used in a frame set to the real * particle numbering - used in the molecule description. * @param frame_set is the frame_set containing the mappings to use. diff --git a/src/lib/tng_io.h b/src/lib/tng_io.h index a5af682..38c9d43 100644 --- a/src/lib/tng_io.h +++ b/src/lib/tng_io.h @@ -353,6 +353,10 @@ tng_function_status tng_trajectory_destroy_(tng_trajectory_t *tng_data_p) /** * @brief Copy a trajectory data container (dest is setup as well). + * @details This does not copy all data - only what is absolute necessary for + * parallel i/o. This can be used inside pragma omp for setting up a thread + * local copy of src. It can be freed (using tng_trajectory_destroy at the + * end of the parallel block. * @param src the original trajectory. * @param dest_p a pointer to memory to initialise as a trajectory. * @details Memory is allocated during initialisation. @@ -964,11 +968,11 @@ tng_function_status tng_num_frame_sets_get_ * @return TNG_SUCCESS (0) if successful. */ tng_function_status tng_current_frame_set_get - (const tng_trajectory_t tng_data, - tng_trajectory_frame_set_t frame_set); + (tng_trajectory_t tng_data, + tng_trajectory_frame_set_t *frame_set); tng_function_status tng_current_frame_set_get_ - (const tng_trajectory_t tng_data, - tng_trajectory_frame_set_t frame_set) + (tng_trajectory_t tng_data, + tng_trajectory_frame_set_t *frame_set) { return(tng_current_frame_set_get(tng_data, frame_set)); } @@ -1048,6 +1052,29 @@ tng_function_status tng_frame_set_prev_frame_set_file_pos_get_ } /** + * @brief Get the first and last frames of the frame set. + * @param tng_data is a trajectory data container. + * @param frame_set is the frame set of which to get the frame range. + * @param first_frame is set to the first frame of the frame set. + * @param last_frame is set to the last frame of the frame set. + * @return TNG_SUCCESS (0) if successful. + */ +tng_function_status 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); +tng_function_status 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) +{ + return(tng_frame_set_frame_range_get(tng_data, frame_set, first_frame, + last_frame)); +} + +/** * @brief Setup a molecule container. * @param tng_data is a trajectory data container. * @param molecule is the molecule to initialise. Memory must be preallocated. |