summaryrefslogtreecommitdiff
path: root/include
AgeCommit message (Collapse)Author
2013-11-26Modified tng_molecule_existing_add()Magnus Lundborg
2013-11-26Function tng_molecule_atom_find() added.Magnus Lundborg
2013-11-26Added functions tng_molecule_alloc() and tng_molecule_free()Magnus Lundborg
2013-11-26Added function tng_molecule_existing_add()Magnus Lundborg
2013-11-25Improved documentation slightly.Magnus Lundborg
2013-11-20Updated docs for util functions for reading box shape.Magnus Lundborg
2013-11-20Added function tng_data_get_stride_length()Magnus Lundborg
Retrieves the stride length of a data block.
2013-11-20Added function to read only data from specific block ID from current frame set.Magnus Lundborg
Fixed a lot of bugs regarding reading next frame one at a time.
2013-11-19Added read next frame functionality.Magnus Lundborg
Also avoided reading all data blocks when reading a frame set, it's now possible to read only a certain block. This could cause unforeseen problems. Keep an eye on this!
2013-11-15Fixed typo.Magnus Lundborg
2013-11-15Added tng_num_molecule_types_get()Magnus Lundborg
2013-11-15Added tng_molecule_of_index_get()Magnus Lundborg
2013-11-15Bug fix in tng_util_trajectory_molecules_getMagnus 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.
2013-11-15Compression 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.
2013-11-14Disabled tng_util_trajectory_molecule_add() again.Magnus Lundborg
More fixes to tng_implicit_num_particles_set().
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().
2013-11-07Return FAILURE if a requested data block is not found.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()
2013-11-04Changed 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.
2013-10-30Added utility function to get time of frame.Magnus Lundborg
2013-10-30Fixed mistake in documentation.Magnus Lundborg
2013-10-29Added function to get residue ID of an atom.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
2013-10-25Added block ID for Gromacs Lambda data.Magnus Lundborg
This is the first program specific data block.
2013-10-24Fixed mistake in last commit.Magnus Lundborg
2013-10-24Do not reserved included guards.Magnus Lundborg
2013-10-21Fixed compiler warnings and linking errors in MSVC.Magnus Lundborg
Changed tabs to spaces in tng_compression 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.
2013-10-14Fix includes.Magnus Lundborg
contact: Jan Huwald // Impressum