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2014-05-28Reread frame set after getting stride length.Magnus Lundborg
After determining the stride length reread the current frame set so that no data is skipped when reading a file. Change-Id: I99c36b0cefe918ea39f22a559553d65b9a72a48f
2014-05-28Handle one frame frame sets when reading data.Magnus Lundborg
Do not use the stride length if the frame set only contains one frame. Change-Id: I2fc98f6f405385dcf12c1da8a946cf0ad99a6ff7
2014-05-28More work with migrating data blocks. WIP.Magnus Lundborg
Change-Id: I0ac8bce978e28b77b7795a0747b66bb72ea7f1de
2014-05-05Check if number of written frames should be updated.Magnus Lundborg
When reading a frame set the number of written frames in the frame set should only be updated if the output file and the input files are the same. This fixes a bug in one of the tests in tng_testing. Change-Id: Ia21d501b9723f756dfccf75e5d5bbac606cdc582
2014-04-15Improved adding to, and finding in, molecule systemMagnus Lundborg
When adding molecules, chains, residues atoms set the ID to the last ID+1. When searching in the molecule system do a reverse search since it is often the last added item that is searched for. Change-Id: I293d95284405e517e05a33ad529c05359d953a7d
2014-04-14Functions for migrating data blocks. "Unreversed" for loops.Magnus Lundborg
The functions for migrating data blocks are still not in use - WIP. Reversed for loops were "unreversed" for improved readability. The speed difference should not be noticable anyhow. Change-Id: I084871a62bb279e648ef790218c52ea19faa72a3
2014-03-01Modify the option to specify if ZLIB should be used.Magnus Lundborg
In GROMACS there is an extra check to see that ZLIB can actually be linked against. This change uses those options properly. Change-Id: I910be0cf81a47c9feea2d3494925cc4a3c82dc4b
2014-02-19Fixed some warnings about uninitialized variables.Magnus Lundborg
Change-Id: I6fa7b9ea5d4be21112d4ec3f01417128c1a87a72
2014-02-11Fixed some clang warnings.Magnus Lundborg
Change-Id: I7463cab38975107cfff102434c525233ed996563
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
2014-01-21Bump version number. Added changes to change log.Magnus Lundborg
2014-01-14More improvements to reading next frame.Magnus Lundborg
2014-01-14Improved reading next frame.Magnus Lundborg
2014-01-14Use relative paths for includes.Magnus Lundborg
2014-01-13Fixed some warnings. Still needs to fix tng_particle_data_values_free() and ↵Magnus Lundborg
tng_data_values_free()
2014-01-13Some fixes in tng_trajectory_init_from_src()Magnus Lundborg
2014-01-13Reset current frame set file pos after counting frame sets.Magnus Lundborg
2014-01-13Fix to last commit.Magnus Lundborg
2014-01-13Reset the current frame set after counting the number of frame sets.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.
2014-01-08Further improvements on implicit particles.Magnus Lundborg
2014-01-08Improved molecule handling (set num particles and num impl particles).Magnus Lundborg
2014-01-08Do forward declarations in separate header file.Magnus Lundborg
Also fixed some cmake warnings.
2013-12-17Fixes to determine if writing first frame of data in frame set.Magnus Lundborg
2013-12-17Remove error message when not finding data block.Magnus Lundborg
2013-12-13Direct output to stderr.Magnus Lundborg
2013-12-13Fixed bug when reading next frame.Magnus Lundborg
2013-12-06Just added a TODO and updated a comment.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
2013-12-05Fixed some bugs.Magnus Lundborg
2013-12-05Write headers first in file. Seek to end when appending to file.Magnus Lundborg
2013-12-05Fix bug reading last program name.Magnus Lundborg
2013-12-05Set number of written frames when reading a frame set.Magnus Lundborg
2013-12-05Get the number of frame sets when opening a file for reading.Magnus Lundborg
2013-12-05Further improved reading data from next frame.Magnus Lundborg
2013-12-05Improved reading data from next frame.Magnus Lundborg
2013-12-05Further improved searching for next frame with data.Magnus Lundborg
2013-12-05Improved searching for next frame with data.Magnus Lundborg
2013-12-05Fixed a bug in last commit.Magnus Lundborg
2013-12-05Improved find frame set.Magnus Lundborg
2013-12-05Improved handling of TNG compression errors.Magnus Lundborg
2013-12-04Fix to last commit.Magnus Lundborg
2013-12-04Fix mistake in last commit.Magnus Lundborg
2013-12-04Better way to update time of frame set.Magnus Lundborg
2013-12-04Use a char parameter to set if num particles is variable.Magnus Lundborg
2013-12-04Better way to update time of frame set.Magnus Lundborg
2013-12-04Fix name of tng_util_frame_current_compression_get() functionMagnus Lundborg
contact: Jan Huwald // Impressum