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2013-05-28Fixed error where velocities were trashed.Magnus Lundborg
Added utility functions for setting box shape (not finished or tested).
2013-05-25Added debugging code to locate where velocities get trashed.Daniel Spangberg
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 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.
2013-05-16First steps towards TNG compression. Not tested yet.Magnus Lundborg
2013-05-16Attempt to fix compilations in MSVS.Magnus Lundborg
Check if compiling on Windows. Use __inline instead of inline.
2013-05-15Replaced static. Reverts last commit.Magnus Lundborg
2013-05-15Do not use static inline in function declaration.Magnus Lundborg
Changed to inline void md5_process
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.
2013-05-14Fix printf variable type (2 instances).Magnus Lundborg
File pos output changed from 64 bit int to long int.
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
2013-05-02Changed ulong to uLong to avoid compilation error on OSXMagnus Lundborg
2013-05-02Added function tng_num_frames_per_frame_set_setMagnus Lundborg
2013-04-18Add tng_num_frames_get() to get the number of frames in the trajectory. ↵Magnus Lundborg
Added to reading example as well.
2013-03-21Only compile Fortran compatibility if requested. Fix error in commit b97f4dffMagnus Lundborg
2013-03-21Print file position when failing to read block headers.Magnus 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
2013-03-19Do not include unistd.hMagnus Lundborg
2013-03-14Fix bug in frame_data_write(...) (not creating new frame set when required). ↵Magnus Lundborg
Fix minor issues in frame_set_finalize. Create start of function for aligning data blocks when they are shortened.
2013-03-13Add gzip compression and uncompression to master branch.Magnus Lundborg
2013-03-12Finalize last written frame set when destroying trajectory. Fix bug reading ↵Magnus Lundborg
data interval.
2013-03-11Fix bugs reserving and freeing memory when using stride lengths > 1.Magnus Lundborg
2013-03-11Fix bug reading general info blockMagnus Lundborg
2013-03-06Chain, residue and atom index start at 1. Need more fixes later.Magnus Lundborg
2013-03-06Use residue number when searching for a residue in a chain.Magnus Lundborg
2013-03-06More flexible reading and writing of chains and residues.Magnus Lundborg
2013-03-06Separate functions for reading chain, residue and atom data. First steps ↵Magnus Lundborg
towards more liberal chain and residue handling.
2013-03-06Added function tng_chain_residue_find to the APIMagnus Lundborg
2013-02-28Added function tng_molecule_chain_find to the API.Magnus Lundborg
2013-02-20Changed min() and max() to tng_min() and tng_max()Magnus Lundborg
2013-02-20Changed TRUE and FALSE to TNG_TRUE and TNG_FALSEMagnus Lundborg
2013-02-19Moved header files to an include directory.Magnus Lundborg
2013-02-11Remove omp header stubsMagnus Lundborg
2013-02-11Add getter and setter for output file endiannessMagnus Lundborg
2013-02-08Add a standard block ID for partial charges.Magnus Lundborg
2013-02-08File endianness can be changed. No byte swapping needed if file endianness ↵Magnus Lundborg
is the same as the architecture endianness. Use function pointers to determine how to swap byte orders. Changes untested
2013-02-06Flags to indicate endianness of files. Functions to swith to little endianMagnus Lundborg
2013-02-05Change name of byte order swapping function to specify that it swaps to big ↵Magnus Lundborg
endian.
2013-02-05Improved change logMagnus Lundborg
2013-02-05Added change log to doxygenMagnus Lundborg
2013-01-30Fix bug updating MD5 hash of data blocksMagnus Lundborg
2013-01-30Fix bug reading sparse dataMagnus Lundborg
2013-01-30Fix bug in chain_name_of_particle_getMagnus Lundborg
2013-01-28Update first trajectory frame set (if needed) when writing frame setMagnus Lundborg
Conflicts: src/lib/tng_io.c
contact: Jan Huwald // Impressum