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2013-05-15Fix linking with math libraryDaniel Spangberg
2013-05-15fix testsuite.sh script.Daniel Spangberg
2013-05-15Also add the modified cmakefiles.Daniel Spangberg
2013-05-15Added tng_compress trajectory compression algorithmsDaniel Spangberg
2013-04-26Increase the simulation length and reduce number of particles to get more ↵Magnus Lundborg
movements in the md example
2013-04-18Add tng_num_frames_get() to get the number of frames in the trajectory. ↵Magnus Lundborg
Added to reading example as well.
2013-03-19If inttypes is not found (Visual Studio) some typedefs and defines need to ↵Magnus Lundborg
be done
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.
2013-02-11Remove omp header stubsMagnus Lundborg
2013-02-08Add a standard block ID for partial charges.Magnus Lundborg
2013-01-30Fix bug in chain_name_of_particle_getMagnus Lundborg
2013-01-28Increase number of particles in md example.Magnus Lundborg
2013-01-24Fix copyright notice. In practice reverting commit ↵Magnus Lundborg
75505b10abc097c123c427b5df553839383bf0d1
2013-01-23Minor updates in copyright notice. Fixes in documentation index page.Magnus Lundborg
2013-01-23Updated copyright notice.Magnus Lundborg
2013-01-22Minor fixes in mdrun C example. Make mdrun fortran example save data ↵Magnus Lundborg
sparsely as well.
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
2013-01-18Write 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
2013-01-14Added 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.
2013-01-11Fix 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.
2013-01-10Improved commentsMagnus Lundborg
2013-01-10Improved commentsMagnus Lundborg
2013-01-10Documentation improvementsMagnus 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
2013-01-10Added 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
2013-01-08Automatically 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.
2013-01-07Removed unused variableMagnus 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
2012-12-19Get particle data from frame range.Magnus Lundborg
2012-12-19Major changes. Do more memory managements in the API. Changes in some ↵Magnus Lundborg
function arguments.
2012-12-14Fix bug in particle data retrieval. Some speedups.Magnus Lundborg
contact: Jan Huwald // Impressum