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2013-10-14Change CMake parameter names to specifically include TNG.Magnus Lundborg
2013-10-14Fix include paths.Magnus Lundborg
2013-10-09Fix build issues.Magnus Lundborg
2013-10-09Fixing many compiler warnings.Magnus Lundborg
2013-09-03Release 1.4Magnus Lundborg
MAJOR: Changed block ID numbers Fix bug when determining endianness. Added alt_hash and signature to block header (not read or written yet)
2013-08-22Some fixes in the C++ API. (Adding missing functions.)Magnus Lundborg
2013-08-22Added tng_molecule_find for finding a moleculeMagnus Lundborg
2013-08-20Use char instead of enum to avoid endianness problemsMagnus Lundborg
2013-06-24Modified revision history.Magnus Lundborg
2013-06-24Added time_per_frame to frame set block.Magnus Lundborg
The time step per frame is written in each frame set. If the time step per frame changes the current frame set is written to disk before changing the step size.
2013-06-20Added exponential of distance unit.Magnus Lundborg
New data added to the general information block to specify the unit of distances in the trajectory, e.g. -9 for nm or -10 for Å.
2013-06-19Added time stamp to frame set.Magnus Lundborg
Time of first frame in a frame set can be set.
2013-06-13(Re)change names of tng_md5_* to md5_*Magnus Lundborg
In order to make it work with existing md5 include files custom names should not be used.
2013-06-05Added functions to set ID when adding molecular data.Magnus Lundborg
When creating molecules, chains, residues and atoms it is now possible to specify the IDs. Raised the version number to 1.1.
2013-05-29Improved documentationMagnus Lundborg
2013-05-29Improved documentation.Magnus Lundborg
2013-05-29Fix utility function for box shape reading.Magnus Lundborg
Reading box shape using the high-level API should work. Fixed bugs in data reading. Updated utility usage examples.
2013-05-28Fixed error where velocities were trashed.Magnus Lundborg
Added utility functions for setting box shape (not finished or tested).
2013-05-25Add more tests for compression of frames that contain only zeroDaniel Spangberg
data. Add input data sanity checks. tng_compress routines now return NULL if input data is too large compared to the precision.
2013-05-24Improved utility functions. Bug fixes.Magnus Lundborg
2013-05-23More work on high-level API. New example files.Magnus Lundborg
Fixed many bugs in the high-level API. Use the high-level API (where appropriate) in new example files.
2013-05-22New functions added (mainly utility functions).Magnus Lundborg
New functions to simplify the work flow added. Not everything is fully tested yet. More commits to follow.
2013-05-20Merge branch 'master' of git.gromacs.org:tngMagnus Lundborg
Merged conflicts. Conflicts: src/lib/tng_io.c
2013-05-18Changes to allow compilation on windows with msvc. Bugfixes.Daniel Spangberg
2013-05-17Added conversion from unpacked integers to float/double.Daniel Spangberg
Added tests for recompression (uncompress to int, compress int) Added tests for conversion from unpacked integers to float/double.
2013-05-17Added utility functions (unfinished), major changes.Magnus Lundborg
High-level API functions (utility functions) added, but are not finished or tested yet. Store data in 1D arrays instead of ND. Use separate strings arrays. Various bug fixes.
2013-05-16Properly compile the tng_compress testsuite using cmake.Daniel Spangberg
2013-05-16Separated quantization and compression/uncompression more, to allow ↵Daniel Spangberg
compression/uncompression of float data. Also added compression/uncompression of integer data, which will allow for recompression.
2013-05-16Attempt to fix compilations in MSVS.Magnus Lundborg
Check if compiling on Windows. Use __inline instead of inline.
2013-05-16Moved include file template from src to include.Magnus Lundborg
2013-05-15Cleanup: Remove old remains of autoconf in the compression code.Daniel Spangberg
2013-05-15fix compression include file my64bit.h to first test inttypes, then do some ↵Daniel Spangberg
other tests to find a 64 bit int.
2013-05-15Added tng_compress trajectory compression algorithmsDaniel Spangberg
2013-05-13Updated header documentationMagnus Lundborg
The revisions history and the code example in the header was updated.
2013-05-02Added getNumFrames to c++ header. Fixed indentationsMagnus Lundborg
2013-05-02Added function tng_num_frames_per_frame_set_setMagnus Lundborg
2013-04-26Fix bug in constants definition.Magnus Lundborg
2013-04-18Fix names of constants in last commit.Magnus Lundborg
2013-04-18Add data block IDs for formal charges, b-factors and occupancy.Magnus Lundborg
2013-04-18Merge branch 'master' of git.gromacs.org:tngMagnus Lundborg
2013-04-18Add tng_num_frames_get() to get the number of frames in the trajectory. ↵Magnus Lundborg
Added to reading example as well.
2013-04-07tng_io.hppAnders
uppdated
2013-04-07uppdate tng_io.hppAnders
No code in fille before
2013-03-25Only use __extension__ from GNU compilersMagnus Lundborg
2013-03-21Only compile Fortran compatibility if requested. Fix error in commit b97f4dffMagnus Lundborg
2013-03-20Add check that stride_length > 0. Fix bugs in allocating memory for atoms.Magnus Lundborg
2013-03-19If inttypes is not found (Visual Studio) some typedefs and defines need to ↵Magnus Lundborg
be done
2013-03-13Add gzip compression and uncompression to master branch.Magnus Lundborg
2013-03-06Use residue number when searching for a residue in a chain.Magnus Lundborg
2013-03-06Added function tng_chain_residue_find to the APIMagnus Lundborg
contact: Jan Huwald // Impressum