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2013-11-07Started to add assertions in functions.Magnus Lundborg
Fixed a bug in tng_implicit_num_particles_set().
2013-11-07Added function to set implicit number of particles.Magnus Lundborg
When there is not molecular system the number of particles can now be specified using tng_implicit_num_particles_set().
2013-11-07Correct bug in compression function. Use correct algorithm.Magnus Lundborg
2013-11-07Return FAILURE if a requested data block is not found.Magnus Lundborg
2013-11-06Added "TNG library: " to all text output.Magnus Lundborg
2013-11-06Fixed bug in pointers when reading bonds.Magnus Lundborg
2013-11-06Added new functions.Magnus Lundborg
Added tng_molecule_bond_add(), tng_molecule_id_of_particle_nr_get() and tng_global_residue_id_of_particle_nr_get()
2013-11-04Initialise variables in for loop.Magnus Lundborg
2013-11-04Changed from LGPL 2.1 license to the Revised BSD license.Magnus Lundborg
2013-11-04Let CMake check endianness for MD5. Remove GROMACS header.Magnus Lundborg
2013-11-04Added three molecules related functions.Magnus Lundborg
Added tng_molecule_cnt_list_get, tng_molsystem_bonds_get and tng_util_trajectory_molecules_get.
2013-10-30Fixed reading problems.Magnus Lundborg
2013-10-30Added utility function to get time of frame.Magnus Lundborg
2013-10-29Added function to get residue ID of an atom.Magnus Lundborg
2013-10-29Build libraries in lib/ directory instead of src/lib/Magnus Lundborg
2013-10-29Added install support.Magnus Lundborg
2013-10-28Added util functions for adding generic data with time stamp.Magnus Lundborg
2013-10-28Added utility functions for writing double precision data.Magnus Lundborg
2013-10-28Added *_write_interval_set() to replace *_write_frequency_set()Magnus Lundborg
The old functions are still kept for compatibility, but should not be used.
2013-10-25Abort data writing if the data vector is NULL.Magnus Lundborg
2013-10-25Moved variable declarations to make MSVC happy.Magnus Lundborg
2013-10-25Bump the version number.Magnus Lundborg
2013-10-25Moved (void)tng_data to the right place to make MSVC happy.Magnus Lundborg
2013-10-25Improve the tests when closing trajectory.Magnus Lundborg
Also removed a test print statement.
2013-10-25Split the fortran wrapper into another file.Magnus Lundborg
Do not keep the fortran wrapper in the main tng_io.c file.
2013-10-25Check that writing frequency is OK before setting it.Magnus Lundborg
In the high-level API return TNG_FAILURE if the specified writing frequency is <= 0. Also give an error message. In the low-level API this is silently fixed by setting it to at least 1. Fixes #1366.
2013-10-25Check that tng_trajectory_t is not NULL.Magnus Lundborg
All publically exposed functions check that the trajectory container is not empty before starting to do anything. Fixes #1363
2013-10-22Changed path for generated header files.Magnus Lundborg
Always generate header files (to avoid cppcheck errors). Fixed cppcheck error py using ++ prefix instead of suffix.
2013-10-21Fixed some more warnings.Magnus Lundborg
2013-10-21Fixed compiler warnings and linking errors in MSVC.Magnus Lundborg
Changed tabs to spaces in tng_compression functions.
2013-10-18Fixed a few more compiler warnings.Magnus Lundborg
2013-10-18Fix some compiler warnings.Magnus Lundborg
2013-10-18Set default value to length to make sure it is set.Magnus Lundborg
2013-10-18Fix double free if TNG compression fails.Magnus Lundborg
2013-10-18Fix potential memory leak. Remove unused assignment.Magnus Lundborg
2013-10-18Fix spacing.Magnus Lundborg
2013-10-18Set variables to 0 after freed memory in more places.Magnus Lundborg
2013-10-17Use unsigned long instead of uLong.Magnus Lundborg
Also fixed other warnings. tng_compress does not take len as input argument anymore.
2013-10-17Include inttypes.hMagnus Lundborg
2013-10-17Do not use molecule pointer when allocing for bonds.Magnus Lundborg
2013-10-17More fail safe memory reservation in compression routines.Magnus Lundborg
If compression fails redo the whole data block assignment since some values need to be removed if not using compression. It is better if it takes a little bit longer, but gets right.
2013-10-16Temporary print for bug tracking.Magnus Lundborg
2013-10-16Avoid uninitialized multiplier.Magnus Lundborg
2013-10-16Moved stat declaration to ifdef to avoid warning.Magnus Lundborg
2013-10-16Fixed message when using the wrong nr arguments.Magnus Lundborg
2013-10-16If compression fails try to continue with uncompressed block.Magnus Lundborg
2013-10-16Use the right tng_min/_max functions.Magnus Lundborg
Remove unused static functions.
2013-10-15Specifically typed min and max functions.Magnus Lundborg
Explicitly compare signed and unsigned in many places to avoid warnings.
2013-10-15Changed signature of tng_util_*_with_time_write to use double.Magnus Lundborg
Minor fixes.
2013-10-15Change char to unsigned char to do proper comparisons.Magnus Lundborg
Added temporary print statement to debug failed test case.
contact: Jan Huwald // Impressum