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path: root/src/lib/tng_io.c
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2013-08-22Added tng_molecule_find_ to Fortran APIMagnus Lundborg
2013-08-22Added tng_molecule_find for finding a moleculeMagnus Lundborg
2013-08-20Use char instead of enum to avoid endianness problemsMagnus Lundborg
2013-06-24Added 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.
2013-06-20Temporarily(?) removed two unused functions.Magnus Lundborg
2013-06-20Added fortran functions for distance units.Magnus Lundborg
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.
2013-06-20Added util functions to fortran layer.Magnus Lundborg
Utility functions added to the fortran API. Fixed warning in printf format.
2013-06-19Fixed bug writing non-frame-dependent data.Magnus Lundborg
The length of the data block was not properly calculated.
2013-06-19Added time stamp to frame set.Magnus Lundborg
Time of first frame in a frame set can be set.
2013-06-13Fixed bugs related to compression. Fixed warnings.Magnus Lundborg
2013-06-13Improved compression.Magnus Lundborg
GZIP compress box shape. TNG compression precision to 0.001.
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 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).
2013-05-25Added debugging code to locate where velocities get trashed.Daniel Spangberg
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.
2013-05-16First steps towards TNG compression. Not tested yet.Magnus Lundborg
2013-05-14Fix printf variable type (2 instances).Magnus Lundborg
File pos output changed from 64 bit int to long int.
2013-05-08Avoid unnecessary memory allocation.Magnus Lundborg
When adding data blocks do no allocated memory if no data is specified.
2013-05-02Add more specific error messages when failing to read block headers.Magnus Lundborg
2013-05-02Changed ulong to uLong to avoid compilation error on OSXMagnus Lundborg
2013-05-02Added function tng_num_frames_per_frame_set_setMagnus Lundborg
2013-04-18Add tng_num_frames_get() to get the number of frames in the trajectory. ↵Magnus Lundborg
Added to reading example as well.
2013-03-21Only compile Fortran compatibility if requested. Fix error in commit b97f4dffMagnus Lundborg
2013-03-21Print file position when failing to read block headers.Magnus Lundborg
2013-03-20Add check that stride_length > 0. Fix bugs in allocating memory for atoms.Magnus Lundborg
2013-03-19If inttypes is not found (Visual Studio) some typedefs and defines need to ↵Magnus Lundborg
be done
2013-03-19Do not include unistd.hMagnus Lundborg
2013-03-14Fix bug in frame_data_write(...) (not creating new frame set when required). ↵Magnus Lundborg
Fix minor issues in frame_set_finalize. Create start of function for aligning data blocks when they are shortened.
2013-03-13Add gzip compression and uncompression to master branch.Magnus Lundborg
2013-03-12Finalize last written frame set when destroying trajectory. Fix bug reading ↵Magnus Lundborg
data interval.
2013-03-11Fix bugs reserving and freeing memory when using stride lengths > 1.Magnus Lundborg
2013-03-11Fix bug reading general info blockMagnus Lundborg
2013-03-06Chain, residue and atom index start at 1. Need more fixes later.Magnus Lundborg
2013-03-06Use residue number when searching for a residue in a chain.Magnus Lundborg
2013-03-06More flexible reading and writing of chains and residues.Magnus Lundborg
2013-03-06Separate functions for reading chain, residue and atom data. First steps ↵Magnus Lundborg
towards more liberal chain and residue handling.
2013-03-06Added function tng_chain_residue_find to the APIMagnus Lundborg
2013-02-28Added function tng_molecule_chain_find to the API.Magnus Lundborg
2013-02-20Changed min() and max() to tng_min() and tng_max()Magnus Lundborg
2013-02-20Changed TRUE and FALSE to TNG_TRUE and TNG_FALSEMagnus Lundborg
2013-02-11Add getter and setter for output file endiannessMagnus Lundborg
contact: Jan Huwald // Impressum