Carsten Kutzner [Tue, 4 Jan 2011 17:31:50 +0000 (18:31 +0100)]
Merge branch 'release-4-5-patches'
ckutzne [Tue, 4 Jan 2011 17:28:12 +0000 (18:28 +0100)]
Fixed inconvenient output file names if -sep is used in combination with -nzero.
For the first file (numbered 0) there was one digit too many,
now all file numbers have nzero digits.
Berk Hess [Tue, 4 Jan 2011 15:18:20 +0000 (16:18 +0100)]
fixed grompp looking for include files in double relative paths, for instance in ../.. with ../topol.top
Teemu Murtola [Mon, 3 Jan 2011 18:44:33 +0000 (20:44 +0200)]
Merge branch 'cpp-migration'
Teemu Murtola [Mon, 3 Jan 2011 18:39:48 +0000 (20:39 +0200)]
Added g_select for the new framework.
The current implementation does not follow all the guidelines for the
framework (it uses some non-parallelizable constructs), but will perform
the same functions as the old implementation. File option handling
needs to be improved to make the tool really useful.
Teemu Murtola [Sun, 26 Dec 2010 17:27:36 +0000 (19:27 +0200)]
Removed an obsolete file.
Teemu Murtola [Sun, 26 Dec 2010 17:24:01 +0000 (19:24 +0200)]
Fixed issues with header installation.
Header installation for the new C++ modules should now more or less
work. Updated the lists of headers to be installed in CMakeLists.txt
files, and updated the #include statements in the installed headers to
use relative paths.
Teemu Murtola [Sun, 26 Dec 2010 16:58:28 +0000 (18:58 +0200)]
Merge branch 'cpp-analysis'
Header installation does not yet work.
Conflicts:
src/gromacs/CMakeLists.txt
src/gromacs/options/tests/CMakeLists.txt
src/gromacs/selection/CMakeLists.txt
src/gromacs/selection/params.cpp
src/gromacs/selection/regenerate_parser.sh
src/gromacs/selection/selcollection.h
src/gromacs/selection/selection.cpp
src/gromacs/selection/selhelp.cpp
src/gromacs/selection/sm_keywords.cpp
src/gromacs/trajana/trajana.cpp
src/gromacs/trajana/trajana.h
src/tools/CMakeLists.txt
Teemu Murtola [Sun, 26 Dec 2010 16:26:31 +0000 (18:26 +0200)]
Merge commit '
0e52c9073c31ddc1cdc23f0cbf867ad1c9e72524' into cpp-migration
Used merge strategy ours to keep the manual renames and other work from
the previous commit.
Teemu Murtola [Sun, 26 Dec 2010 16:24:40 +0000 (18:24 +0200)]
Moved selection and trajana modules to src/gromacs/.
Teemu Murtola [Sun, 26 Dec 2010 15:29:22 +0000 (17:29 +0200)]
Merge commit '
4d39dbdaa88b63df182fb3ca1d9133f2809277c1' into cpp-migration
Build system had to be restructured for clarity, but otherwise the merge
was successful.
Conflicts:
src/CMakeLists.txt
src/gromacs/CMakeLists.txt
Teemu Murtola [Sun, 26 Dec 2010 14:25:09 +0000 (16:25 +0200)]
Merge branch 'release-4-5-patches'
Teemu Murtola [Sun, 26 Dec 2010 14:19:10 +0000 (16:19 +0200)]
Deleted leftover files from the migration.
Removed leftover .gitignore, CMakeLists.txt, and pkgconfig files from
the include/, gmxlib/ and mdlib/ directories. The only thing remaining
in the old directories is now the mknb_generator/ directory.
Teemu Murtola [Sun, 26 Dec 2010 14:10:47 +0000 (16:10 +0200)]
Removed autoconf files from moved directories.
Autoconf-specific files from the include/, gmxlib/ and mdlib/
directories were deleted in this commit.
David van der Spoel [Thu, 23 Dec 2010 08:21:09 +0000 (09:21 +0100)]
Merge branch 'release-4-5-patches'
David van der Spoel [Thu, 23 Dec 2010 08:19:48 +0000 (09:19 +0100)]
Fixed bug in statistics which did not allow fitting with weights.
Added check for return value from statistics codes in g_analyze.
Berk Hess [Wed, 22 Dec 2010 09:44:17 +0000 (10:44 +0100)]
removed incorrect citation print of Engin2010 for pull groups of a single atom
Berk Hess [Tue, 21 Dec 2010 14:38:44 +0000 (15:38 +0100)]
pme.c work-around for MPI fatal error in pme with partticle decomposition
Berk Hess [Thu, 16 Dec 2010 20:28:44 +0000 (21:28 +0100)]
fixed incorrect LJ table in mdrun with reppow!=12
Berk Hess [Thu, 16 Dec 2010 10:41:15 +0000 (11:41 +0100)]
removed editconf warning on box distance with -bt
Rossen Apostolov [Thu, 16 Dec 2010 08:38:33 +0000 (09:38 +0100)]
Another test commit
Rossen Apostolov [Wed, 15 Dec 2010 10:50:27 +0000 (11:50 +0100)]
Test commit
Berk Hess [Mon, 13 Dec 2010 16:45:35 +0000 (17:45 +0100)]
fixed tpbconv time options leading to negative nsteps for nsteps larger than INT_MAX
David van der Spoel [Sat, 11 Dec 2010 20:35:23 +0000 (21:35 +0100)]
Merge branch 'release-4-5-patches'
David van der Spoel [Sat, 11 Dec 2010 20:35:10 +0000 (21:35 +0100)]
Merge branch 'release-4-5-patches' of git.gromacs.org:gromacs into release-4-5-patches
David van der Spoel [Sat, 11 Dec 2010 20:34:57 +0000 (21:34 +0100)]
Merge branch 'master' of git.gromacs.org:gromacs
David van der Spoel [Sat, 11 Dec 2010 20:34:46 +0000 (21:34 +0100)]
Merge branch 'release-4-5-patches'
David van der Spoel [Sat, 11 Dec 2010 20:34:05 +0000 (21:34 +0100)]
Added 1 quote.
Pär Bjelkmar [Fri, 10 Dec 2010 12:22:25 +0000 (13:22 +0100)]
Added CHARMM neutral lysine, LYN, to residuetypes.dat.
Christoph Junghans [Fri, 10 Dec 2010 10:11:30 +0000 (11:11 +0100)]
Fixed wrong path ordering in GMX.bash introduced in commit
58a6b0bee590c2293fbf3eb35947005db9f7668b
David van der Spoel [Thu, 9 Dec 2010 11:27:22 +0000 (12:27 +0100)]
Merge branch 'release-4-5-patches'
David van der Spoel [Thu, 9 Dec 2010 11:26:42 +0000 (12:26 +0100)]
Added fatal error for when people use energy files for computing dipoles. This
is broken due to the fact that the dipole is computed based on broken
molecules.
Mark Abraham [Mon, 6 Dec 2010 08:45:32 +0000 (19:45 +1100)]
Added comments and workaround for IBM's BlueGene(/L) MPI_Bcast dereferencing
null pointers even when zero data is to be broadcast. This change will only affect
BlueGene, and does not affect speed of time-critical parts of GROMACS.
Carsten Kutzner [Thu, 2 Dec 2010 14:46:46 +0000 (15:46 +0100)]
Merge branch 'release-4-5-patches'
ckutzne [Thu, 2 Dec 2010 14:44:41 +0000 (15:44 +0100)]
Fixed typo.
Carsten Kutzner [Tue, 30 Nov 2010 12:55:01 +0000 (13:55 +0100)]
Merge branch 'master' of git.gromacs.org:gromacs
ckutzne [Tue, 30 Nov 2010 12:54:21 +0000 (13:54 +0100)]
Proper appending with enforced rotation output files.
Christoph Junghans [Mon, 29 Nov 2010 11:35:18 +0000 (12:35 +0100)]
GMXRC.* - fixed bug #614
Christoph Junghans [Fri, 26 Nov 2010 09:59:54 +0000 (10:59 +0100)]
added power6 flags from Markus Rampp
David van der Spoel [Sun, 28 Nov 2010 10:13:05 +0000 (11:13 +0100)]
Merge branch 'release-4-5-patches'
David van der Spoel [Sun, 28 Nov 2010 10:11:57 +0000 (11:11 +0100)]
Fixed bugzilla 616 about formatting in the help text.
David van der Spoel [Fri, 26 Nov 2010 10:10:18 +0000 (11:10 +0100)]
Fixed SEGV bug in g_sham.
Carsten Kutzner [Fri, 26 Nov 2010 09:31:50 +0000 (10:31 +0100)]
Enforced rotation: fixed torque calculation for FLEX potential when using mass-weighting
Berk Hess [Wed, 24 Nov 2010 12:44:49 +0000 (13:44 +0100)]
fixed segv in grompp due to gmxcpp not checking for #include statements without delimiters
Christoph Junghans [Wed, 24 Nov 2010 08:53:29 +0000 (09:53 +0100)]
configure: build shared libs unless mpi enabled (bug #562)
Carsten Kutzner [Tue, 23 Nov 2010 13:42:33 +0000 (14:42 +0100)]
Merge branch 'master' of git.gromacs.org:gromacs
Carsten Kutzner [Tue, 23 Nov 2010 13:41:15 +0000 (14:41 +0100)]
Enforced rotation: code cleanup
Mark Abraham [Mon, 22 Nov 2010 12:07:47 +0000 (23:07 +1100)]
Added a hint to the documentation for creating .tpr files with a subset of a simulation sustem using tpbconv.
ckutzne [Fri, 19 Nov 2010 17:26:05 +0000 (18:26 +0100)]
Fixed segv in gmx_pme_error when gromacs compiled with threads
Sander Pronk [Fri, 19 Nov 2010 13:38:44 +0000 (14:38 +0100)]
Fixed TMPI_WAIT_FOR_NO_ONE deadlock.
David van der Spoel [Thu, 18 Nov 2010 19:45:00 +0000 (20:45 +0100)]
Made printing in check_multi_init conditional, depending on whether the
log file is NULL or not.
Carsten Kutzner [Thu, 18 Nov 2010 09:09:08 +0000 (10:09 +0100)]
Better description of rotation options
Teemu Murtola [Wed, 17 Nov 2010 20:58:38 +0000 (22:58 +0200)]
Moved src/gmxlib/ to src/gromacs/gmxlib/.
All source files from there are now included in the libgromacs, together
with mdlib. A separate CMakeLists.txt was kept in the subdirectory to
configure the kernels etc. This required some serious hacking with
CMake, because several things were still required to be set in the same
CMakeLists.txt where the library target is created, i.e., in
src/gromacs/CMakeLists.txt. The solution could probably be improved,
but at least it seems to work as it is now.
Teemu Murtola [Wed, 17 Nov 2010 19:42:53 +0000 (21:42 +0200)]
Moved src/mdlib/ to src/gromacs/mdlib/.
All the files there now link into a libgromacs library.
Teemu Murtola [Wed, 17 Nov 2010 19:23:12 +0000 (21:23 +0200)]
Moved include/ to src/gromacs/legacyheaders/.
Autoconf files were not updated; hence, they are completely broken.
CMake should work, but haven't tested much.
Carsten Kutzner [Wed, 17 Nov 2010 13:02:40 +0000 (14:02 +0100)]
Removed unnecessary include
Carsten Kutzner [Wed, 17 Nov 2010 12:41:08 +0000 (13:41 +0100)]
Merge branch 'rotation'
Carsten Kutzner [Wed, 17 Nov 2010 11:03:56 +0000 (12:03 +0100)]
Merge branch 'release-4-5-patches'
Carsten Kutzner [Mon, 15 Nov 2010 10:30:12 +0000 (11:30 +0100)]
Merge branch 'rotation-4-5' into rotation
Carsten Kutzner [Mon, 15 Nov 2010 10:28:37 +0000 (11:28 +0100)]
Enforced rotation: define Gaussian norm
Carsten Kutzner [Mon, 15 Nov 2010 09:58:10 +0000 (10:58 +0100)]
Merge branch 'rotation-4-5' into rotation
Carsten Kutzner [Mon, 15 Nov 2010 09:56:55 +0000 (10:56 +0100)]
Enforced rotation: use the right tpx_version
Carsten Kutzner [Mon, 15 Nov 2010 09:53:19 +0000 (10:53 +0100)]
Enforced rotation: set the right tpx_version
Carsten Kutzner [Mon, 15 Nov 2010 09:34:52 +0000 (10:34 +0100)]
Merge branch 'release-4-5-patches' into rotation-4-5
Mark Abraham [Fri, 12 Nov 2010 23:03:20 +0000 (10:03 +1100)]
Minor trjconv documentation formatting fix
Mark Abraham [Fri, 12 Nov 2010 23:01:52 +0000 (10:01 +1100)]
g_densmap -od writes a .dat file and prevents writing the .xpm file. The latter behaviour is uncharacteristic of GROMACS tools, I thought, so I updated the documentation to note this. Perhaps the .xpm file produced by -o should always be written.
Rossen Apostolov [Tue, 9 Nov 2010 21:32:11 +0000 (22:32 +0100)]
New maintanance release: 4.5.3
Berk Hess [Tue, 9 Nov 2010 08:47:50 +0000 (09:47 +0100)]
added -resnr option to editconf
Mark Abraham [Tue, 9 Nov 2010 08:16:06 +0000 (19:16 +1100)]
GMX_POWERPC_INVSQRT should be OFF in CMakeLists.txt by default (PowerPC and BlueGene accelerations turn them on, though)
Berk Hess [Tue, 9 Nov 2010 07:49:18 +0000 (08:49 +0100)]
fixed compiler warning in pdb2gmx.c
Rossen Apostolov [Mon, 8 Nov 2010 19:16:09 +0000 (20:16 +0100)]
Reverting back GMX_DLOPEN to default ON
Roland Schulz [Mon, 8 Nov 2010 18:57:01 +0000 (13:57 -0500)]
making error message for vmdio clearer (bug 598)
Pär Bjelkmar [Mon, 8 Nov 2010 16:17:42 +0000 (17:17 +0100)]
Deleted redundant charmm27.ff/dna.r2b.
Rossen Apostolov [Mon, 8 Nov 2010 15:55:22 +0000 (16:55 +0100)]
Disable GMX_DLOPEN by default.
Bug 598 is still open though.
Rossen Apostolov [Mon, 8 Nov 2010 15:45:56 +0000 (16:45 +0100)]
Added support for Altivec kernels on POWERPC.
Hopefully closes bug 573.
Szilard Pall [Mon, 8 Nov 2010 12:49:29 +0000 (13:49 +0100)]
Merge branch 'release-4-5-patches' of git.gromacs.org:gromacs into release-4-5-patches
Carsten Kutzner [Mon, 8 Nov 2010 10:40:08 +0000 (11:40 +0100)]
Merge branch 'master' into rotation
Conflicts:
src/tools/Makefile.am
Carsten Kutzner [Mon, 8 Nov 2010 10:34:42 +0000 (11:34 +0100)]
Merge branch 'rotation-4-5' into rotation
Carsten Kutzner [Mon, 8 Nov 2010 10:33:26 +0000 (11:33 +0100)]
Enforced rotatin: Put in check for acos value; enhanced output file description
Carsten Kutzner [Mon, 8 Nov 2010 08:58:10 +0000 (09:58 +0100)]
Merge branch 'release-4-5-patches' into rotation-4-5
Mark Abraham [Sun, 7 Nov 2010 01:36:37 +0000 (12:36 +1100)]
Made mdrun exit with a fatal error for EM or NM with -rerun
Mark Abraham [Sat, 6 Nov 2010 11:55:56 +0000 (22:55 +1100)]
Fixed .xvg legends for g_sas options -or and -oa
Szilard Pall [Fri, 5 Nov 2010 22:08:50 +0000 (23:08 +0100)]
Merge branch 'release-4-5-patches' of git.gromacs.org:gromacs into release-4-5-patches
Teemu Murtola [Fri, 5 Nov 2010 17:53:07 +0000 (19:53 +0200)]
Merge branch 'release-4-5-patches'
Conflicts:
src/tools/Makefile.am
David van der Spoel [Fri, 5 Nov 2010 13:10:25 +0000 (14:10 +0100)]
Fixed compilation issue.
David van der Spoel [Fri, 5 Nov 2010 13:05:55 +0000 (14:05 +0100)]
Fixed compilation issue.
David van der Spoel [Fri, 5 Nov 2010 12:56:06 +0000 (13:56 +0100)]
Added flag to gmx_stats_get_point
Pär Bjelkmar [Fri, 5 Nov 2010 12:38:11 +0000 (13:38 +0100)]
More atom-based charge groups in CHARMM (termini and hard-coded residues).
Carsten Kutzner [Fri, 5 Nov 2010 11:56:31 +0000 (12:56 +0100)]
Merge branch 'rotation-4-5' into rotation
Carsten Kutzner [Fri, 5 Nov 2010 11:55:44 +0000 (12:55 +0100)]
Flexible RMSD fitting is now optionally mass-weighted
Carsten Kutzner [Fri, 5 Nov 2010 10:02:06 +0000 (11:02 +0100)]
Print warning when reference file is set but could not be found
Berk Hess [Fri, 5 Nov 2010 09:18:29 +0000 (10:18 +0100)]
pdb2gmx now puts atoms with cgnr=-1 in separate charge groups
Carsten Kutzner [Fri, 5 Nov 2010 08:54:34 +0000 (09:54 +0100)]
Merge branch 'release-4-5-patches' into rotation-4-5
Roland Schulz [Thu, 4 Nov 2010 08:14:56 +0000 (04:14 -0400)]
print more information in case of lock error
Carsten Kutzner [Thu, 4 Nov 2010 10:51:56 +0000 (11:51 +0100)]
Merge branch 'rotation-4-5' into rotation
Conflicts:
src/tools/Makefile.am
Carsten Kutzner [Thu, 4 Nov 2010 10:45:40 +0000 (11:45 +0100)]
Doxygen comment for dd_make_local_rotation_groups
Berk Hess [Thu, 4 Nov 2010 10:19:35 +0000 (11:19 +0100)]
Fixed md.log being opened twice when appending, which prevented file locking.
Added check for -seppot and -append.
Carsten Kutzner [Thu, 4 Nov 2010 09:42:45 +0000 (10:42 +0100)]
Merge branch 'master' into rotation
Conflicts:
src/kernel/runner.c
Carsten Kutzner [Thu, 4 Nov 2010 09:33:40 +0000 (10:33 +0100)]
Merge branch 'release-4-5-patches' into rotation-4-5
Carsten Kutzner [Thu, 4 Nov 2010 09:31:24 +0000 (10:31 +0100)]
Merge branch 'rotation-4-5' into rotation