diff options
Diffstat (limited to 'include')
| -rw-r--r-- | include/tng_io.h | 30 |
1 files changed, 27 insertions, 3 deletions
diff --git a/include/tng_io.h b/include/tng_io.h index eb67dd8..2716ccf 100644 --- a/include/tng_io.h +++ b/include/tng_io.h @@ -1,6 +1,6 @@ /* This code is part of the tng binary trajectory format. * - * VERSION 1.1 + * VERSION 1.3 * * Written by Magnus Lundborg * Copyright (c) 2012, The GROMACS development team. @@ -25,7 +25,7 @@ * Each block can contain MD5 hashes to verify data integrity and the file * can be signed by the user to ensure that the origin is correct. * - * This is version 1.1 of the TNG API. The intention is that this version of + * This is version 1.3 of the TNG API. The intention is that this version of * the API and ABI should be stable, but it is still possible that future * changes might make that impossible, in which case that will be clarified. * @@ -343,7 +343,7 @@ typedef unsigned long long int uint64_t; /** The version of this TNG build */ -#define TNG_VERSION 3 +#define TNG_VERSION 3 /* TNG_VERSION 3 => Api version 1.3 */ /** Flag to indicate frame dependent data. */ #define TNG_FRAME_DEPENDENT 1 @@ -922,6 +922,30 @@ tng_function_status DECLSPECDLLEXPORT tng_num_molecules_get int64_t *n); /** + * @brief Get the exponential used for distances in the trajectory. + * @param tng_data is the trajectory from which to get the information. + * @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 DECLSPECDLLEXPORT tng_distance_unit_exponential_get + (const tng_trajectory_t tng_data, + int64_t *exp); + +/** + * @brief Set the exponential used for distances in the trajectory. + * @param tng_data is the trajectory of which to set the unit exponential. + * @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 DECLSPECDLLEXPORT tng_distance_unit_exponential_set + (const tng_trajectory_t tng_data, + const int64_t exp); + +/** * @brief Get the number of frames per frame set. * @param tng_data is the trajectory from which to get the number of frames * per frame set. |