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2013-11-15Fix frame_set_of_frame_find()Magnus Lundborg
Make the function work even if there are gaps between frame sets.
2013-11-15Removed debug statement.Magnus Lundborg
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.
2013-11-11Removed obsolete tags.Magnus Lundborg
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
2013-10-30Use BUILD_SHARED_LIBS option to decide lib type to buildMagnus Lundborg
2013-10-30Fixed mistake in documentation.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 data block IDs for GMX energy data types.Magnus Lundborg
2013-10-28Layout improvements.Magnus Lundborg
2013-10-28Fix mistakes in header file.Magnus Lundborg
2013-10-28Added util functions for adding generic data with time stamp.Magnus Lundborg
2013-10-28One more function added in header.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.
2013-10-28Add Doxygen groups for block ID defines.Magnus Lundborg
2013-10-28Use #defines instead of enums for block IDs.Magnus Lundborg
enums are limited to int. We need LL.
2013-10-28Use typedef to name gmx data block IDs.Magnus Lundborg
2013-10-27Changed block IDs from long to long long.Magnus Lundborg
2013-10-26Fix unused variables warning.Magnus Lundborg
2013-10-25Abort data writing if the data vector is NULL.Magnus Lundborg
2013-10-25Added block ID for Gromacs Lambda data.Magnus Lundborg
This is the first program specific data block.
2013-10-25Moved variable declarations to make MSVC happy.Magnus Lundborg
contact: Jan Huwald // Impressum