summaryrefslogtreecommitdiff
path: root/include
AgeCommit message (Collapse)Author
2016-01-11Changes to TNG to include the HRTC format.HEADmasterJan Huwald
Almost all of this code has been created by Stephan Richter <s.richter@keawe.de>. Only minor changes and this squashed commit have been prepared by Jan Huwald <jh@sotun.de>.
2014-12-08Made function arguments const where relevant.Magnus Lundborg
Change-Id: I5b196b57976c8c718b079336a805188ccb03ef4b
2014-12-03Fixed compiler warnings.Magnus Lundborg
Change-Id: I548a5f0a5d0e79777d96474b46a29c4caf5c416e
2014-10-03Added change log for v 1.7Magnus Lundborg
Change-Id: Ifb48de3dd90335945eb459bbaca6461cd52d1959
2014-09-26Added tng_util_num_frames_with_data_of_block_id_get()Magnus Lundborg
The function already existed in the tng_io.c, but has now been exposed through the API. Basic code for testing it was added as well. Version bumped to 1.7.0 Change-Id: Ia276ce3c7c9225f5d0d07eb6e3cd4cea6b882d24
2014-09-24Added notification that two functions are obsolete.Magnus Lundborg
Change-Id: I050687ad061e03fe43904e549d5f7968d04893e7
2014-09-18Merge the two data block structs into one.Magnus Lundborg
Change-Id: If75c9301e02bf7da888fb273bb8e3ba7ec516472
2014-09-11Fixed ICC warningsMagnus Lundborg
Corresponds to the TNG modifications in Roland's commit c6cebcc190cd in the GROMACS repository. Change-Id: I44288fc8a69c4c69c9444e663b57cc773e243516
2014-08-21Moved defines to support large files into tng_io.c.Magnus Lundborg
Change-Id: I63eb5a7205b751228b498851fc4ce0a6b78f7857
2014-07-17Rewrite of file i/o.Magnus Lundborg
Do not read and write data blocks in whole chunks. Read and write value by value and do the md5 summing in steps. This hopefully avoids memory alignment problems reported on ARM architectures. Fixed a bug freeing trajectory mapping memory. Change-Id: I3438b3d3faf5349dcd477a31cfb4bacf236ed582
2014-06-26Version 1.6 of the TNG library.Magnus Lundborg
Added functions to get the version of the header and the library. Improved version control of the library using CMake config and version files. Changed tng_util_frame_current_compression_get() return type to double before the API is widely circulated (no release has been made since that function was added). Compiling compression functions into the tng_io library. Uses BuildTNG.cmake instead of including add_subdirectories. Change-Id: I5e4818736fb2632c06ca7df8e84ce9544bf2acaf
2014-06-16Fixed compilation warnings.Magnus Lundborg
Also updated copyright dates in tng_io.h. Change-Id: I59b93d3d73d34be7a9af2efafeb2ec4ee97cfb62
2014-06-16Migrating data blocks [WIP].Magnus Lundborg
Also includes some simple tests to verify that it is working. Change-Id: I6d465000a6fd202d53af033d7e839bfecdccc068
2014-06-16Added project and API versions to CMakeLists.txt.Rossen Apostolov
TNG_VERSION was renamed to TNG_API_VERSION which is configured through API_VERSION in CMakeLists.txt. Updated the header to 2014. Change-Id: I6a37825cd1d236927ac0e21a797abc4e98f7ce59
2014-02-11Open files in binary mode to fix bug on Windows.Magnus Lundborg
On e.g. Linux it does not make a difference if a file is opened in binary mode or not, but apparently it does in Windows. This fixes the crashes noticed before. Warnings from MSVC fixed as well. Change-Id: I23dc209211b5462e6989ee550e78e36d7bb181ab
2014-01-21Updated change log.Magnus Lundborg
2014-01-21Bump version number. Added changes to change log.Magnus Lundborg
2014-01-14Use relative paths for includes.Magnus Lundborg
2014-01-13New static function for reading data block meta data.Magnus Lundborg
2014-01-10Fixed bug in name comparisons.Magnus Lundborg
Added function to get residue of atom.
2014-01-10Do not automatically clear particle mappings when adding new frame set.Magnus Lundborg
Make tng_frame_set_particle_mappings_free() public.
2014-01-08More fixes to avoid redefinition of PRId64.Magnus Lundborg
2014-01-08Better handling of inttypes.hMagnus Lundborg
2014-01-08Added newline at end of file.Magnus Lundborg
2014-01-08Better checks around the typedefs to avoid redefinitions.Magnus Lundborg
2014-01-08Do forward declarations in separate header file.Magnus Lundborg
Also fixed some cmake warnings.
2013-12-12Corrected the name of tng_distance_unit_exponential_set()Magnus Lundborg
2013-12-05Added function tng_util_prepare_append_after_frame()Magnus Lundborg
2013-12-05New function for reading frame set, including particle mapping and data blocks.Magnus Lundborg
2013-12-04Use a char parameter to set if num particles is variable.Magnus Lundborg
2013-12-04Do not require pointer to NULL.Magnus Lundborg
2013-12-03Bug fix.Magnus Lundborg
2013-12-03Use correct integer.Magnus Lundborg
2013-12-03Added function tng_data_block_num_values_per_frame_get()Magnus Lundborg
2013-12-03Added function tng_data_block_dependency_get()Magnus Lundborg
2013-12-03Renamed two functions before public usage. POTENTIAL RISK!Magnus Lundborg
Renamed tng_util_next_frame_present_data_blocks_find() to tng_util_trajectory_next_frame_present_data_blocks_find() and tng_util_compression_current_frame_get() to tng_util_frame_current_compression_get()
2013-12-03Changed behaviour of tng_util_next_frame_present_data_blocks_find()Magnus Lundborg
Improved memory allocation for data_block_ids_in_next_frame
2013-12-02Final fixes to molecule getter functions?Magnus Lundborg
2013-12-02More fixes to molecule getters.Magnus Lundborg
2013-12-02More fixes to molecule getter functions.Magnus Lundborg
2013-12-02More fixes to getter functions.Magnus Lundborg
2013-12-02Fixes to getter functions.Magnus Lundborg
2013-12-02Many getter for molecules added.Magnus Lundborg
2013-11-29Added tng_data_block_name_get(). Inverted compression precision.Magnus Lundborg
More elegant handling of reading past the last frame when reading next frame.
2013-11-29Added tng_util_next_frame_present_data_blocks_find()Magnus Lundborg
Changed from tng_util_compression_next_frame_get() to tng_util_compression_current_frame_get().
2013-11-29Added tng_util_compression_next_frame_get(). Fixed compression.Magnus Lundborg
If compressing one frame using TNG-MF1 when the default number of frames per frame set is higher always try to find the best compression algorithm and do not store it. Otherwise there might be attempts to use incompatible compressions algorithms.
2013-11-27Improved description of tng_compression_precision_get()Magnus Lundborg
2013-11-27Removed generated include files defining dirs of example files.Magnus Lundborg
2013-11-27Fixed opening files for appending (might still not be perfect).Magnus Lundborg
Flush file when writing trajectory frame set.
2013-11-26Added tng_molecule_system_copy()Magnus Lundborg
contact: Jan Huwald // Impressum