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path: root/include/tng_io.h
AgeCommit message (Collapse)Author
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
2013-11-04Added 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
2013-10-15Specifically 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
2013-10-14Change CMake parameter names to specifically include TNG.Magnus Lundborg
2013-10-09Fix build issues.Magnus Lundborg
2013-10-09Fixing many compiler warnings.Magnus Lundborg
2013-09-03Release 1.4Magnus Lundborg
MAJOR: Changed block ID numbers Fix bug when determining endianness. Added alt_hash and signature to block header (not read or written yet)
2013-08-22Added tng_molecule_find for finding a moleculeMagnus Lundborg
2013-08-20Use char instead of enum to avoid endianness problemsMagnus Lundborg
2013-06-24Modified revision history.Magnus Lundborg
2013-06-24Added time_per_frame to frame set block.Magnus Lundborg
The time step per frame is written in each frame set. If the time step per frame changes the current frame set is written to disk before changing the step size.
2013-06-20Added exponential of distance unit.Magnus Lundborg
New data added to the general information block to specify the unit of distances in the trajectory, e.g. -9 for nm or -10 for Å.
2013-06-19Added time stamp to frame set.Magnus Lundborg
Time of first frame in a frame set can be set.
2013-06-13(Re)change names of tng_md5_* to md5_*Magnus Lundborg
In order to make it work with existing md5 include files custom names should not be used.
2013-06-05Added functions to set ID when adding molecular data.Magnus Lundborg
When creating molecules, chains, residues and atoms it is now possible to specify the IDs. Raised the version number to 1.1.
2013-05-29Improved documentationMagnus Lundborg
2013-05-29Improved documentation.Magnus Lundborg
2013-05-29Fix utility function for box shape reading.Magnus Lundborg
Reading box shape using the high-level API should work. Fixed bugs in data reading. Updated utility usage examples.
2013-05-28Fixed error where velocities were trashed.Magnus Lundborg
Added utility functions for setting box shape (not finished or tested).
2013-05-24Improved utility functions. Bug fixes.Magnus Lundborg
2013-05-23More work on high-level API. New example files.Magnus Lundborg
Fixed many bugs in the high-level API. Use the high-level API (where appropriate) in new example files.
2013-05-22New functions added (mainly utility functions).Magnus Lundborg
New functions to simplify the work flow added. Not everything is fully tested yet. More commits to follow.
2013-05-20Merge branch 'master' of git.gromacs.org:tngMagnus Lundborg
Merged conflicts. Conflicts: src/lib/tng_io.c
2013-05-18Changes to allow compilation on windows with msvc. Bugfixes.Daniel Spangberg
2013-05-17Added utility functions (unfinished), major changes.Magnus Lundborg
High-level API functions (utility functions) added, but are not finished or tested yet. Store data in 1D arrays instead of ND. Use separate strings arrays. Various bug fixes.
contact: Jan Huwald // Impressum