Age | Commit message (Collapse) | Author | |
---|---|---|---|
2013-11-27 | Fixed opening files for appending (might still not be perfect). | Magnus Lundborg | |
Flush file when writing trajectory frame set. | |||
2013-11-26 | Added tng_molecule_system_copy() | Magnus Lundborg | |
2013-11-26 | Write current frame set if time per frame is changed. | Magnus Lundborg | |
Other minor fixes. | |||
2013-11-26 | Modified tng_molecule_existing_add() | Magnus Lundborg | |
2013-11-26 | Function tng_molecule_atom_find() added. | Magnus Lundborg | |
2013-11-26 | Added functions tng_molecule_alloc() and tng_molecule_free() | Magnus Lundborg | |
2013-11-26 | Added function tng_molecule_existing_add() | Magnus Lundborg | |
2013-11-20 | More compiler warnings fixed. | Magnus Lundborg | |
2013-11-20 | Fixed compiler warnings. | Magnus Lundborg | |
2013-11-20 | Return TNG_SUCCESS when finished. | Magnus Lundborg | |
2013-11-20 | Added function tng_data_get_stride_length() | Magnus Lundborg | |
Retrieves the stride length of a data block. | |||
2013-11-20 | Added 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. | |||
2013-11-19 | Added 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! | |||
2013-11-19 | Fail more elegantly if there are no particles when setting stride length. | Magnus Lundborg | |
In that case do not reserve memory either. | |||
2013-11-15 | Added tng_num_molecule_types_get() | Magnus Lundborg | |
2013-11-15 | Added tng_molecule_of_index_get() | Magnus Lundborg | |
2013-11-15 | Bug fix in tng_util_trajectory_molecules_get | Magnus Lundborg | |
2013-11-15 | Fix frame_set_of_frame_find() | Magnus Lundborg | |
Make the function work even if there are gaps between frame sets. | |||
2013-11-15 | Removed debug statement. | Magnus Lundborg | |
2013-11-15 | Do not write current frame set when changing time per frame. | Magnus Lundborg | |
2013-11-15 | Temporary debug statements. | Magnus Lundborg | |
2013-11-15 | Added 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. | |||
2013-11-15 | More improvements when creating new frame sets. | Magnus Lundborg | |
2013-11-15 | Compression 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. | |||
2013-11-14 | Use frames_per_frame_set when from utility functions. | Magnus Lundborg | |
When creating new frame sets use the specified number of frames per frame set. | |||
2013-11-14 | Disabled tng_util_trajectory_molecule_add() again. | Magnus Lundborg | |
More fixes to tng_implicit_num_particles_set(). | |||
2013-11-14 | Set the molecule count correctly in tng_implicit_num_particles_set() | Magnus Lundborg | |
2013-11-14 | Minor fixes in tng_implicit_num_particles_set(). | Magnus Lundborg | |
2013-11-14 | Fixed 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. | |||
2013-11-12 | More modifications to tng_util_trajectory_molecules_get() | Magnus Lundborg | |
2013-11-12 | Modified tng_util_trajectory_molecules_get() input. | Magnus Lundborg | |
tng_util_trajectory_molecules_get() was not used outside the API yet. Also fixed compiler warnings. | |||
2013-11-11 | Added info about assertions in the docs. | Magnus Lundborg | |
Some more assertions added. | |||
2013-11-11 | Basic assertions added to most functions. | Magnus Lundborg | |
2013-11-07 | Started to add assertions in functions. | Magnus Lundborg | |
Fixed a bug in tng_implicit_num_particles_set(). | |||
2013-11-07 | Added 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(). | |||
2013-11-07 | Correct bug in compression function. Use correct algorithm. | Magnus Lundborg | |
2013-11-07 | Return FAILURE if a requested data block is not found. | Magnus Lundborg | |
2013-11-06 | Added "TNG library: " to all text output. | Magnus Lundborg | |
2013-11-06 | Fixed bug in pointers when reading bonds. | Magnus Lundborg | |
2013-11-06 | Added 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() | |||
2013-11-04 | Initialise variables in for loop. | Magnus Lundborg | |
2013-11-04 | Changed from LGPL 2.1 license to the Revised BSD license. | Magnus Lundborg | |
2013-11-04 | Let CMake check endianness for MD5. Remove GROMACS header. | Magnus Lundborg | |
2013-11-04 | Added three molecules related functions. | Magnus Lundborg | |
Added tng_molecule_cnt_list_get, tng_molsystem_bonds_get and tng_util_trajectory_molecules_get. | |||
2013-10-30 | Fixed reading problems. | Magnus Lundborg | |
2013-10-30 | Added utility function to get time of frame. | Magnus Lundborg | |
2013-10-29 | Added function to get residue ID of an atom. | Magnus Lundborg | |
2013-10-29 | Build libraries in lib/ directory instead of src/lib/ | Magnus Lundborg | |
2013-10-29 | Added install support. | Magnus Lundborg | |
2013-10-28 | Added util functions for adding generic data with time stamp. | Magnus Lundborg | |