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Commits : Listings

Analyzed about 6 hours ago. based on code collected about 9 hours ago.
Apr 19, 2023 — Apr 19, 2024
Commit Message Contributor Files Modified Lines Added Lines Removed Code Location Date
DEPRECATED (README)
Oliver Beckstein
More... almost 5 years ago
Makefile: fixed error '/bin/sh: 1: Syntax error: "(" unexpected'
Oliver Beckstein
More... about 10 years ago
added FAQ on linking (pthread and dl)
Oliver Beckstein
More... about 13 years ago
fixed: tracking index file - should work now even if dt != 1ps ... - write atom indices to *_tracked (not resnumbers)
Oliver Beckstein
More... about 13 years ago
changes for Gromacs 4.5.3 (release gmx4.5-7) - new numbering scheme: gmx<GMX_MAJOR>.<GMX_MINOR>-<GCOUNT_RELEASE> - replaced bool --> gmx_bool - use oenv for parse_common_args() - use new status structure - use new t_resinfo structure - removed old crud code that I cannot be bothered to update (anything related to -m (molecules))
Oliver Beckstein
More... about 13 years ago
g_flux: bail if user failed to set z1 or z2 as this will not produce any flux (reported by Caroline Dahl)
Oliver Beckstein
More... over 13 years ago
avoid redefining preprocessor variables that show up in Gromacs include files
Oliver Beckstein
More... over 13 years ago
new release: gmx4.0-6 - updated docs (and corrected copyright dates) - new release format string (include Gromacs minor number): same as gridcount - removed compiling as contributed software (too confusing)
Oliver Beckstein
More... over 13 years ago
fixed a few compiler warnings and removed SRC string (no use with git)
Oliver Beckstein
More... over 13 years ago
Improved compilability (make check from gridcount) and added LICENCE
Oliver Beckstein
More... over 13 years ago
fixed incompatability with newer linux versions: name clash for dprintf --> dbgprintf (Patch provided by Jayne E Wallace)
Oliver Beckstein
More... over 13 years ago
removed cruft from Makefile (should be less confusing now)
Oliver Beckstein
More... over 13 years ago
g_count-gmx4.5 (2009-07-22) * WARNING: In at least one case we found strange results with g_flux and Gromacs 4.0.4 vs 4.0.2. It appears that some waters are counted that are not really transitioning when g_flux was compiled against 4.0.4. Please check your results carefully and please send feedback as I am trying to find out what is going on. This probably affects all gmx4.x versions. * only write transitions to event log by default; new -sojourns flag to write everything, i.e. transitions and sojourns. A transition is a true crossing event when the particle enters on one side and exits on the other. A sojourn is logged when a particle enters and exits on the same side. Note that logged sojourns are only meaningful if they have a starting time t > 0 because of the way the crossing detection algorithm is implemented.
Oliver Beckstein
More... over 13 years ago
g_count-gmx4.4 (2009-07-02) * Additional event log functionality to g_flux: records whenever a particle spent time in the cavity; includes both successful transitions and sojourns. * FIXED: index of atoms that crossed (g_flux option -ncr) had residue numbers and not atom numbers; thus it could not be used as a normal index file.
Oliver Beckstein
More... over 13 years ago
g_count-gmx4.3 (2009-06-24) * Added back g_zcoord and removed cruft; otherwise like gmx4.2.
Oliver Beckstein
More... over 13 years ago
g_count-gmx4.2 (2009-06-15) * alpha release (quick hack so that it works with Gromacs 4.x), use at own risk and report bugs * Can only count atoms, not molecules. * g_flux should now count particles only inside the cylinder; this did not work before but all options to this effect were silently ignored. Tyically only matters for systems that are not embedded in an impenetrable membrane. * g_zcoord not supported; use the standard g_traj -nox -noy -ox coord.xvg for the basic functionality. * Changed numbering scheme to "gmxGromacsMajorVersion.g_countVersion"; this should show immediately which version of Gromacs is required for compilation.
Oliver Beckstein
More... over 13 years ago
g_count-0.3 (2009-01-19) * This is the version that is documented in the appendix (but changed so that it compiles against Gromacs 3.3.3). * Note that g_flux silently ignores the -R radius option.
Oliver Beckstein
More... over 13 years ago
g_count-0.2.tar.bz214-Jan-2008 15:27 41K g_count and g_flux
Oliver Beckstein
More... over 13 years ago
g_count-0.1.tar.bz210-Jan-2006 12:08 88Kg_count and g_flux
Oliver Beckstein
More... over 13 years ago