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2013-10-09Fixing many compiler warnings.Magnus Lundborg
2013-10-08Fixing bugs reading data.Magnus Lundborg
Also make compression slightly faster.
2013-10-04Fixing bugs reading and writing data.Magnus Lundborg
2013-10-04Improved examples.Magnus Lundborg
2013-10-03Removed printf in input verifications.Magnus Lundborg
2013-10-03Fixed bug when writing float data.Magnus Lundborg
2013-10-01Removed DECLSPECDLLEXPORT from md5.cMagnus Lundborg
2013-09-26Set default frame set size when setting stride len.Magnus Lundborg
By befault adapt the frame set to 100*stride length in util functions.
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)
2013-08-22Added tng_molecule_find_ to Fortran APIMagnus Lundborg
2013-08-22Submit char instead of tng_data_type from examples.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
2013-06-25Added test of utility opening and closing.Magnus Lundborg
Open and close file using utility functions. More tests of the high-level API will be added.
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.
2013-06-20Temporarily(?) removed two unused functions.Magnus Lundborg
2013-06-20Added fortran functions for distance units.Magnus Lundborg
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.
2013-06-20Added util functions to fortran layer.Magnus Lundborg
Utility functions added to the fortran API. Fixed warning in printf format.
2013-06-19Fixed bug writing non-frame-dependent data.Magnus Lundborg
The length of the data block was not properly calculated.
2013-06-19Added time stamp to frame set.Magnus Lundborg
Time of first frame in a frame set can be set.
2013-06-13Fixed bugs related to compression. Fixed warnings.Magnus Lundborg
2013-06-13Improved compression.Magnus Lundborg
GZIP compress box shape. TNG compression precision to 0.001.
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.
2013-05-29Increase number of particles again in example.Magnus Lundborg
2013-05-28Fixed error where velocities were trashed.Magnus Lundborg
Added utility functions for setting box shape (not finished or tested).
2013-05-28Allocate enough memory in Ptngc_pack_array_xtc3Magnus Lundborg
When simulating with very few particles too little memory was allocated. Add a minimum value to allocate. Removed earlier debugging outputs.
2013-05-25Added debugging code to locate where velocities get trashed.Daniel Spangberg
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.
2013-05-22Added building options and bin subdirectoriesMagnus Lundborg
Options to determine whether to build examples (on) and compression tests (off). Place binaries in subdirectories.
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
2013-05-17Fix errors introduced when doing if(UNIX) in CMakeLists.txtDaniel Spangberg
Fix declaration of variables not at beginning of scope (breaks C89) in tng compress testsuite.
2013-05-17Only add math library on UNIX. Copy .sh files on UNIX. Copy .bat files on ↵Daniel Spangberg
windows.
2013-05-17Updated number of tests in test suite scripts for tng compress.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.
2013-05-16Several changes to get the compression testsuite working for recompression ↵Daniel Spangberg
tests.
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.
2013-05-16First steps towards TNG compression. Not tested yet.Magnus Lundborg
2013-05-16Link to the maths library.Magnus Lundborg
2013-05-16Attempt to fix compilations in MSVS.Magnus Lundborg
Check if compiling on Windows. Use __inline instead of inline.
contact: Jan Huwald // Impressum