diff options
Diffstat (limited to 'include/tng_io.h')
| -rw-r--r-- | include/tng_io.h | 131 |
1 files changed, 129 insertions, 2 deletions
diff --git a/include/tng_io.h b/include/tng_io.h index df99d52..eb67dd8 100644 --- a/include/tng_io.h +++ b/include/tng_io.h @@ -343,7 +343,7 @@ typedef unsigned long long int uint64_t; /** The version of this TNG build */ -#define TNG_VERSION 2 +#define TNG_VERSION 3 /** Flag to indicate frame dependent data. */ #define TNG_FRAME_DEPENDENT 1 @@ -1515,7 +1515,7 @@ tng_function_status DECLSPECDLLEXPORT tng_frame_set_write /** * @brief Create and initialise a frame set. * @param tng_data is the trajectory data container in which to add the frame - * set + * 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 @@ -1527,6 +1527,34 @@ tng_function_status DECLSPECDLLEXPORT tng_frame_set_new const int64_t n_frames); /** + * @brief Create and initialise a frame set with the time of the first frame + * specified. + * @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. + * @param first_frame_time is the time stamp of the first frame (in fs). + * @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 DECLSPECDLLEXPORT tng_frame_set_with_time_new + (tng_trajectory_t tng_data, + const int64_t first_frame, + const int64_t n_frames, + const int64_t first_frame_time); + +/** + * @brief Set the time stamp of the first frame of the current frame set. + * @param tng_data is the trajectory containing the 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 DECLSPECDLLEXPORT tng_frame_set_first_frame_time_set + (tng_trajectory_t tng_data, + const int64_t first_frame_time); + +/** * @brief Add a non-particle dependent data block. * @param tng_data is the trajectory data container in which to add the data * block @@ -2414,6 +2442,105 @@ tng_function_status DECLSPECDLLEXPORT tng_util_box_shape_write const int64_t frame_nr, const float *box_shape); +/** + * @brief 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. + * @param tng_data is the trajectory to use. + * @param frame_nr is the frame number of the data. + * @param time is the time stamp of the frame (in fs). + * @param positions is a 1D array of data to add. The array should be of length + * n_particles * 3. + * @details This function uses tng_util_generic_write() and will + * create a positions data block if none exists. Positions are stored as three + * values per frame and compressed using TNG compression. + * N.b. Since compressed data is written a whole block at a time the data is not + * actually written to disk until the frame set is finished or the TNG + * trajectory is closed. + * @return TNG_SUCCESS (0) if successful, TNG_FAILURE (1) if a minor error + * has occured (such as invalid mode) or TNG_CRITICAL (2) if a major error + * has occured. + */ +tng_function_status DECLSPECDLLEXPORT tng_util_pos_with_time_write + (tng_trajectory_t tng_data, + const int64_t frame_nr, + const int64_t time, + const float *positions); + +/** + * @brief 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. + * @param tng_data is the trajectory to use. + * @param frame_nr is the frame number of the data. + * @param time is the time stamp of the frame (in fs). + * @param velocities is a 1D array of data to add. The array should be of length + * n_particles * 3. + * @details This function uses tng_util_generic_write() and will + * create a velocities data block if none exists. Velocities are stored as three + * values per frame and compressed using TNG compression. + * N.b. Since compressed data is written a whole block at a time the data is not + * actually written to disk until the frame set is finished or the TNG + * trajectory is closed. + * @return TNG_SUCCESS (0) if successful, TNG_FAILURE (1) if a minor error + * has occured (such as invalid mode) or TNG_CRITICAL (2) if a major error + * has occured. + */ +tng_function_status DECLSPECDLLEXPORT tng_util_vel_with_time_write + (tng_trajectory_t tng_data, + const int64_t frame_nr, + const int64_t time, + const float *velocities); + +/** + * @brief 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. + * @param tng_data is the trajectory to use. + * @param frame_nr is the frame number of the data. + * @param time is the time stamp of the frame (in fs). + * @param forces is a 1D array of data to add. The array should be of length + * n_particles * 3. + * @details This function uses tng_util_generic_write() and will + * create a forces data block if none exists. Forces are stored as three + * values per frame and compressed using gzip compression. + * N.b. Since compressed data is written a whole block at a time the data is not + * actually written to disk until the frame set is finished or the TNG + * trajectory is closed. + * @return TNG_SUCCESS (0) if successful, TNG_FAILURE (1) if a minor error + * has occured (such as invalid mode) or TNG_CRITICAL (2) if a major error + * has occured. + */ +tng_function_status DECLSPECDLLEXPORT tng_util_force_with_time_write + (tng_trajectory_t tng_data, + const int64_t frame_nr, + const int64_t time, + const float *forces); + +/** + * @brief 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. + * @param tng_data is the trajectory to use. + * @param frame_nr is the frame number of the data. + * @param time is the time stamp of the frame (in fs). + * @param box_shape is a 1D array of data to add. The array should be of length 9. + * @details This function uses tng_util_generic_write() and will + * create a box shape data block if none exists. Box shapes are stored as 9 + * values per frame and compressed using TNG compression. + * N.b. Since compressed data is written a whole block at a time the data is not + * actually written to disk until the frame set is finished or the TNG + * trajectory is closed. + * @return TNG_SUCCESS (0) if successful, TNG_FAILURE (1) if a minor error + * has occured (such as invalid mode) or TNG_CRITICAL (2) if a major error + * has occured. + */ +tng_function_status DECLSPECDLLEXPORT tng_util_box_shape_with_time_write + (tng_trajectory_t tng_data, + const int64_t frame_nr, + const int64_t time, + const float *box_shape); + /** @} */ // end of group2 |