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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.
2013-06-05Raised the version number to 1.1Magnus Lundborg
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.
2013-05-16Moved include file template from src to include.Magnus Lundborg
2013-05-15Replaced static. Reverts last commit.Magnus Lundborg
2013-05-15Merge branch 'master' of git.gromacs.org:tngMagnus Lundborg
2013-05-15Do not use static inline in function declaration.Magnus Lundborg
Changed to inline void md5_process
2013-05-15Cleanup: Remove old remains of autoconf in the compression code.Daniel Spangberg
2013-05-15Fix linking with math libraryDaniel 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.
2013-05-15fix testsuite.sh script.Daniel Spangberg
2013-05-15Updated CMake files for compression library.Magnus Lundborg
The include path was specified and the tng_io library linked to the compression library.
2013-05-15Merge branch 'master' of git.gromacs.org:tngMagnus Lundborg
2013-05-15Also add the modified cmakefiles.Daniel Spangberg
2013-05-15Added tng_compress trajectory compression algorithmsDaniel Spangberg
2013-05-14Fix printf variable type (2 instances).Magnus Lundborg
File pos output changed from 64 bit int to long int.
2013-05-13Updated header documentationMagnus Lundborg
The revisions history and the code example in the header was updated.
2013-05-08Fix Doxygen to include the relevant files.Magnus Lundborg
The Doxygen configuration was not updated when the directory structure was changed long ago. The documentation was not properly generated.
2013-05-08Avoid unnecessary memory allocation.Magnus Lundborg
When adding data blocks do no allocated memory if no data is specified.
2013-05-02Add more specific error messages when failing to read block headers.Magnus Lundborg
2013-05-02Added getNumFrames to c++ header. Fixed indentationsMagnus Lundborg
2013-05-02Changed ulong to uLong to avoid compilation error on OSXMagnus Lundborg
2013-05-02Added function tng_num_frames_per_frame_set_setMagnus Lundborg
2013-04-26Increase the simulation length and reduce number of particles to get more ↵Magnus Lundborg
movements in the md example
2013-04-26Fix bug in constants definition.Magnus Lundborg
2013-04-18Fix names of constants in last commit.Magnus Lundborg
contact: Jan Huwald // Impressum