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2013-01-22Minor fixes in mdrun C example. Make mdrun fortran example save data ↵Magnus Lundborg
sparsely as well.
2013-01-22Bug fix (file pos wrong when writing sparse frame data).Magnus Lundborg
2013-01-22Remove a flush used for finding an earlier bug.Magnus Lundborg
2013-01-21Fix bugs related to sparse data. Write sparse data in md_openmp (C version).Magnus Lundborg
2013-01-21Include licence info.Magnus Lundborg
2013-01-18Fixed dependency flags. Fixed data block output. Fixed memory freeing for ↵Magnus Lundborg
non-trajectory particle data blocks.
2013-01-18Write annotations block in test write/read.Magnus Lundborg
2013-01-18Write partial charges in test write/readMagnus Lundborg
2013-01-18Fix bug in test read/write file (not writing frame sets). Write box shape in ↵Magnus Lundborg
test write/read file.
2013-01-16Minor name fixesMagnus Lundborg
2013-01-15Fixed bug in tng_current_frame_set_get. Improved parallel reading example.Magnus Lundborg
2013-01-15Test parallel i/o (not very quick atm).Magnus Lundborg
2013-01-15Changed name of tng_frame_set_find to tng_frame_set_of_frame_find. Added ↵Magnus Lundborg
tng_frame_set_nr_find and tng_num_frame_sets_get.
2013-01-14Minor code cleanups.Magnus Lundborg
2013-01-14Documented last static functions.Magnus Lundborg
2013-01-14Added functions to get residue and chain names from atom number.Magnus Lundborg
2013-01-14Added functions to get atom names and molecule names from atom number. Fixed ↵Magnus Lundborg
minor bugs. Fixed compiler warnings.
2013-01-11Documentation for almost all static functions fixed.Magnus Lundborg
2013-01-11Fix documentation to better reflect possible return values. Minor fixes.Magnus Lundborg
2013-01-11Adding string getter functionsMagnus Lundborg
2013-01-11Fix text outputMagnus Lundborg
2013-01-11Changed if statementMagnus Lundborg
2013-01-11Fix frame indexing bugMagnus Lundborg
2013-01-11Added comments to static functions. Minor comments. Changed some function ↵Magnus Lundborg
parameters to be more consequent.
2013-01-10Fix bug writing particle data block.Magnus Lundborg
2013-01-10Improved commentsMagnus Lundborg
2013-01-10Improved commentsMagnus Lundborg
2013-01-10Documentation improvementsMagnus Lundborg
2013-01-10Fix layout of example in documentationMagnus Lundborg
2013-01-10Make builds work even if no fortran compiler is foundMagnus Lundborg
2013-01-10Fix Hash updatesMagnus Lundborg
2013-01-10Fixes to make the fortran md simulation example work.Magnus Lundborg
2013-01-10Fixed errors in example file.Magnus Lundborg
2013-01-10Added fortran version of md example (not working fully yet). Added an ↵Magnus Lundborg
example for getting positions from file. Minor fixes.
2013-01-08Updated modification dateMagnus Lundborg
2013-01-08Changing parameters for MD simulation exampleMagnus Lundborg
2013-01-08Minor speedups by removing endianness checks before swapping byte orders.Magnus Lundborg
2013-01-08Automatically add frame sets if trying to write frame data beyond the last ↵Magnus Lundborg
frame set. Minor fixes.
2013-01-07Additional example using a very light md implementation using openmp. Data ↵Magnus Lundborg
is saved during simulation.
2013-01-07Swap byte order (if necessary) when writing dataMagnus Lundborg
2013-01-07Added missing documentation of parameters.Magnus Lundborg
2013-01-07Removed unused variableMagnus Lundborg
2013-01-07Removed irrelevant comment.Magnus Lundborg
2013-01-07Removed input and output file positions from tng_trajectory struct.Magnus Lundborg
2012-12-26Improved comments in the testing code.Magnus Lundborg
2012-12-26Specify hash mode as function argument in data interval retrieval functions.Magnus Lundborg
2012-12-21Make data writing work for one frame at a time. Other minor fixes.Magnus Lundborg
2012-12-20Exclude functions ending with _ (used by fortran) from documentation.Magnus Lundborg
2012-12-20Experimental fortran support in headerMagnus Lundborg
2012-12-20Removed frame set table of contents blockMagnus Lundborg
contact: Jan Huwald // Impressum