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2013-05-29Increase number of particles again in example.Magnus Lundborg
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
2013-05-25Add more tests for compression of frames that contain only zeroDaniel Spangberg
data. Add input data sanity checks. tng_compress routines now return NULL if input data is too large compared to the precision.
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.
2013-05-22Added building options and bin subdirectoriesMagnus Lundborg
Options to determine whether to build examples (on) and compression tests (off). Place binaries in subdirectories.
2013-05-17Fix errors introduced when doing if(UNIX) in CMakeLists.txtDaniel Spangberg
Fix declaration of variables not at beginning of scope (breaks C89) in tng compress testsuite.
2013-05-17Only add math library on UNIX. Copy .sh files on UNIX. Copy .bat files on ↵Daniel Spangberg
windows.
2013-05-17Updated number of tests in test suite scripts for tng compress.Daniel Spangberg
2013-05-17Added conversion from unpacked integers to float/double.Daniel Spangberg
Added tests for recompression (uncompress to int, compress int) Added tests for conversion from unpacked integers to float/double.
2013-05-16Several changes to get the compression testsuite working for recompression ↵Daniel Spangberg
tests.
2013-05-16Properly compile the tng_compress testsuite using cmake.Daniel Spangberg
2013-05-16Moved include file template from src to include.Magnus Lundborg
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
contact: Jan Huwald // Impressum