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2013-11-15Do not write current frame set when changing time per frame.Magnus Lundborg
2013-11-15Temporary debug statements.Magnus Lundborg
2013-11-15Added function for reading first frame of next frame set.Magnus Lundborg
Better file position management when reading next/last frame set info. Temporary debug statements.
2013-11-15More improvements when creating new frame sets.Magnus Lundborg
2013-11-15Compression precision can be set. Improved new frame set settings.Magnus Lundborg
Two functions for getting and setting precision of lossy compression. Functions automatically creating new frame sets when needed now have better frame settings.
2013-11-14Use frames_per_frame_set when from utility functions.Magnus Lundborg
When creating new frame sets use the specified number of frames per frame set.
2013-11-14Disabled tng_util_trajectory_molecule_add() again.Magnus Lundborg
More fixes to tng_implicit_num_particles_set().
2013-11-14Set the molecule count correctly in tng_implicit_num_particles_set()Magnus Lundborg
2013-11-14Minor fixes in tng_implicit_num_particles_set().Magnus Lundborg
2013-11-14Fixed tng_molecule_cnt_list_get() and modified tng_implicit_num_particles_set().Magnus Lundborg
tng_molecule_list_get() had wrong input parameters. It could not return the list. tng_implicit_num_particles_set() now creates a TNG_IMPLICIT_MOL molecule and sets the count to make up for the missing particles. Otherwise the file cannot be properly opened afterwards.
2013-11-12More modifications to tng_util_trajectory_molecules_get()Magnus Lundborg
2013-11-12Modified tng_util_trajectory_molecules_get() input.Magnus Lundborg
tng_util_trajectory_molecules_get() was not used outside the API yet. Also fixed compiler warnings.
2013-11-11Added info about assertions in the docs.Magnus Lundborg
Some more assertions added.
2013-11-11Basic assertions added to most functions.Magnus Lundborg
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
contact: Jan Huwald // Impressum