Rossen Apostolov [Wed, 25 Aug 2010 19:53:29 +0000 (21:53 +0200)]
Redefine the default boolean type to gmx_bool.
There is no standard size for 'bool' in C++, so when
we previously defined it to int for C code the data types
(and structs) would have different size depending on your compiler,
both at gromacs build time and when you use the library.
The only way around this is to NOT assume anything about the C++ type,
so we cannot use the name 'bool' in our C code anymore.
The new gmx_bool is of type unsigned char.
Erik Lindahl [Wed, 25 Aug 2010 19:37:09 +0000 (21:37 +0200)]
Added missing header include
hess [Wed, 25 Aug 2010 12:58:45 +0000 (14:58 +0200)]
turned on pdb2gmx Amber rtp renaming for pdb input with Amber residue names on by default
hess [Wed, 25 Aug 2010 12:30:55 +0000 (14:30 +0200)]
fixed pdb2gmx not automatically changing termini rtp entries for Amber FF's
David van der Spoel [Wed, 25 Aug 2010 12:08:05 +0000 (14:08 +0200)]
Made genrestr -constr to produce constraints of type 2 that do not generate
exclusions.
Erik Lindahl [Wed, 25 Aug 2010 07:35:16 +0000 (09:35 +0200)]
Merge branch 'release-4-5-patches' of git.gromacs.org:gromacs into release-4-5-patches
Erik Lindahl [Wed, 25 Aug 2010 07:35:07 +0000 (09:35 +0200)]
Made sure all source files have some copyright header and include config.h
Mark Abraham [Wed, 25 Aug 2010 06:48:31 +0000 (16:48 +1000)]
Fixed leak from unclosed directory handles when pdb2gmx was scanning
force field directories. See bugzilla 516.
Mark Abraham [Wed, 25 Aug 2010 06:13:02 +0000 (16:13 +1000)]
Made pdb2gmx be slightly more helpful when using AMBER forcefields
and the user may have forgotten to use terminus-specific residue
names.
Erik Lindahl [Tue, 24 Aug 2010 22:42:13 +0000 (00:42 +0200)]
Re-added openmm paper
Erik Lindahl [Tue, 24 Aug 2010 19:19:36 +0000 (21:19 +0200)]
Merge branch 'release-4-5-patches' of git.gromacs.org:gromacs into release-4-5-patches
Erik Lindahl [Tue, 24 Aug 2010 19:19:17 +0000 (21:19 +0200)]
Updated intel syntax x86-64 asm files to also support MS win64 call convention (ifdef, so they should still work for linux/mac too)
hess [Tue, 24 Aug 2010 19:12:02 +0000 (21:12 +0200)]
pdb2gmx can now rename terminal rtp entries with rtp iso gmx residue names when an env.var. is set
hess [Tue, 24 Aug 2010 18:51:49 +0000 (20:51 +0200)]
added Amber terminal His rtp names to residuetypes.dat
Sander Pronk [Tue, 24 Aug 2010 18:48:15 +0000 (20:48 +0200)]
Another try with xlc/ppc atomics..
Berk Hess [Tue, 24 Aug 2010 14:44:03 +0000 (16:44 +0200)]
fixed pdb2gmx using start name iso end name for C-terminus
Berk Hess [Tue, 24 Aug 2010 14:27:32 +0000 (16:27 +0200)]
fixed bug in search_rtp introduced in previous commit
Berk Hess [Tue, 24 Aug 2010 09:31:23 +0000 (11:31 +0200)]
updated gmx_membed.c for a VV update
Berk Hess [Tue, 24 Aug 2010 09:21:06 +0000 (11:21 +0200)]
fixed pdb2gmx behavior for nearly matching residue names and made the matching much stricter
hess [Tue, 24 Aug 2010 07:52:52 +0000 (09:52 +0200)]
renamed oplsaa HISA to HISD and HISB to HISE in all files (before done only in the rtp file)
hess [Tue, 24 Aug 2010 07:51:36 +0000 (09:51 +0200)]
fixed too permissive check for pdb2gmx warning about unknown rtp names
hess [Tue, 24 Aug 2010 07:50:50 +0000 (09:50 +0200)]
reenabled the pdb2gmx force field sorting
Sander Pronk [Mon, 23 Aug 2010 19:45:16 +0000 (21:45 +0200)]
Modified memory barrier on ppc/xlc.
Sander Pronk [Mon, 23 Aug 2010 19:09:32 +0000 (21:09 +0200)]
Enabled gcc atomic intrinsics for gcc on ppc.
Sander Pronk [Mon, 23 Aug 2010 19:01:44 +0000 (21:01 +0200)]
More xlc ppc changes to thread_mpi
Christoph Junghans [Mon, 23 Aug 2010 15:32:49 +0000 (17:32 +0200)]
fixed 2 typos in headers
Rossen Apostolov [Mon, 23 Aug 2010 14:29:44 +0000 (16:29 +0200)]
Merge branch 'release-4-5-patches' of git.gromacs.org:gromacs into release-4-5-patches
Rossen Apostolov [Mon, 23 Aug 2010 14:29:08 +0000 (16:29 +0200)]
Fixed a typo about non-existing macro in OpenMM
Christoph Junghans [Mon, 23 Aug 2010 14:23:32 +0000 (16:23 +0200)]
Fixed threads flags in pc files for autotools
The problem is mainly that -pthread, which is saved in PTHREAD_CFLAGS, is
also needed by the linker and for that reason it has to appear in the libs
line of the pc files as well. For cmake this is not a problem, because
PTHREAD_LIBS is not empty.
Berk Hess [Mon, 23 Aug 2010 13:55:00 +0000 (15:55 +0200)]
removed the pdb2gmx -cwd option and updated the pdb2gmx description
Berk Hess [Mon, 23 Aug 2010 12:19:32 +0000 (14:19 +0200)]
pdb2gmx now prints the force field dir before the selection and checks for multiple dirs with the same name
Mark Abraham [Mon, 23 Aug 2010 09:51:36 +0000 (19:51 +1000)]
Two spelling fixes in comment and output
Pär Bjelkmar [Mon, 23 Aug 2010 09:37:15 +0000 (11:37 +0200)]
Merge branch 'release-4-5-patches' of git.gromacs.org:gromacs into release-4-5-patches
Pär Bjelkmar [Mon, 23 Aug 2010 09:18:05 +0000 (11:18 +0200)]
Added CT3 termini and minor edit in doc file.
Berk Hess [Mon, 23 Aug 2010 07:52:45 +0000 (09:52 +0200)]
fixed mpi hang/crash with separate pme nodes and dd nodes without charges
Sander Pronk [Mon, 23 Aug 2010 07:27:14 +0000 (09:27 +0200)]
Completely removed all occurrences of 'inline' for xlc on ppc in thread_mpi.
Erik Lindahl [Sun, 22 Aug 2010 21:56:24 +0000 (23:56 +0200)]
Fixed uninitialized variable error in GB kernel with tabulated LJ
Erik Lindahl [Sun, 22 Aug 2010 21:10:00 +0000 (23:10 +0200)]
Fixed an unsigned/signed integer comparison
Erik Lindahl [Sun, 22 Aug 2010 21:09:40 +0000 (23:09 +0200)]
Fixed two more instances of strcasecmp->gmx_strcasecmp
Erik Lindahl [Sun, 22 Aug 2010 20:58:32 +0000 (22:58 +0200)]
Copied SSE intrinsics kernels from x86-64 to ia32
Erik Lindahl [Sun, 22 Aug 2010 20:33:30 +0000 (22:33 +0200)]
Replaced all occurences of str(n)casecmp with gmx_str(n)casecmp.
Erik Lindahl [Sun, 22 Aug 2010 20:02:26 +0000 (22:02 +0200)]
Fixed stupid mistake where a statement was placed before declarations.
Erik Lindahl [Sun, 22 Aug 2010 19:58:51 +0000 (21:58 +0200)]
Replaced testing of git version with testing for features
Erik Lindahl [Sun, 22 Aug 2010 17:08:05 +0000 (19:08 +0200)]
Fixed naming problems for double precision Fortran kernels
Erik Lindahl [Sun, 22 Aug 2010 17:06:15 +0000 (19:06 +0200)]
Fixed a typo in futil.h
Erik Lindahl [Sun, 22 Aug 2010 16:36:13 +0000 (18:36 +0200)]
Merge branch 'release-4-5-patches' of git.gromacs.org:gromacs into release-4-5-patches
Erik Lindahl [Sun, 22 Aug 2010 16:36:08 +0000 (18:36 +0200)]
Cleaned up all installed headers to remove strict dependence on config.h. Important settings are now detected directly from the compiler and environment, and non-important stuff has been removed or moved to source files.
Erik Lindahl [Sun, 22 Aug 2010 13:32:41 +0000 (15:32 +0200)]
Removed some unnecessary #ifdefs from string2.h; all our string routines should be prefixed with gmx_.
David van der Spoel [Sun, 22 Aug 2010 12:02:52 +0000 (14:02 +0200)]
Fixed bug 417.
Erik Lindahl [Sun, 22 Aug 2010 09:23:52 +0000 (11:23 +0200)]
Amber force fields now pass validation. Beta status removed.
Erik Lindahl [Sat, 21 Aug 2010 21:20:33 +0000 (23:20 +0200)]
Added F77 kernel setup headers
Erik Lindahl [Sat, 21 Aug 2010 21:20:02 +0000 (23:20 +0200)]
Fixed synchronization counter update for f77 kernels
Erik Lindahl [Sat, 21 Aug 2010 17:34:25 +0000 (19:34 +0200)]
Fixed a bug for GB OBC born radius calculation in SSE2 double precision
Erik Lindahl [Sat, 21 Aug 2010 17:33:36 +0000 (19:33 +0200)]
Fixed an uninitialized variable bug
Erik Lindahl [Sat, 21 Aug 2010 17:33:06 +0000 (19:33 +0200)]
Fixed a minor bug that caused Fortran builds to fail. File mode for xdr3dfcoord() is now derived from the XDR struct.
Erik Lindahl [Sat, 21 Aug 2010 17:32:12 +0000 (19:32 +0200)]
Dont write nonpolar surface energy to energy file if we dont use GB
Erik Lindahl [Sat, 21 Aug 2010 17:31:48 +0000 (19:31 +0200)]
Fixed so Fortran kernels work again
Erik Lindahl [Sat, 21 Aug 2010 17:29:16 +0000 (19:29 +0200)]
Upgraded to latest autoconf platform detection scripts
Erik Lindahl [Sat, 21 Aug 2010 14:08:02 +0000 (16:08 +0200)]
Fixed a chain rule error in double prec. SSE2 GB for OBC algorithm
Erik Lindahl [Sat, 21 Aug 2010 13:02:00 +0000 (15:02 +0200)]
Merge branch 'release-4-5-patches' of git.gromacs.org:gromacs into release-4-5-patches
Erik Lindahl [Sat, 21 Aug 2010 13:01:55 +0000 (15:01 +0200)]
Double precision SSE2 kernels for Generalized Born fixed & validated
Sander Pronk [Fri, 20 Aug 2010 13:02:30 +0000 (15:02 +0200)]
Added support for new mdp options controlling free energy perturbation output.
dhdl_derivatives & separate_dhdl_file are now new options controlling
whether to write derivatives, and whether to write to a separate dhdl.xvg file.
Implementation of these options is partial (as of yet).
Berk Hess [Fri, 20 Aug 2010 12:45:44 +0000 (14:45 +0200)]
added function do_cpte_n_reals to checkpoint.c
Berk Hess [Fri, 20 Aug 2010 11:48:55 +0000 (13:48 +0200)]
fixed automated DD/PME grid decomposition choice which excluded the optimum in certain cases
Berk Hess [Fri, 20 Aug 2010 09:34:52 +0000 (11:34 +0200)]
disabled optimized IBM BlueGene converts2ints macro because of bugzilla 429
Berk Hess [Fri, 20 Aug 2010 09:25:11 +0000 (11:25 +0200)]
increased tpx_generation which should have been done in the previous commit of tpxio.c:
0c288518
Berk Hess [Fri, 20 Aug 2010 09:05:06 +0000 (11:05 +0200)]
eneconv now copies the new delta_t entry
Berk Hess [Fri, 20 Aug 2010 09:00:07 +0000 (11:00 +0200)]
added dt to energy file frames
Berk Hess [Fri, 20 Aug 2010 08:35:09 +0000 (10:35 +0200)]
added free and some comment to deprecated close_trj
Berk Hess [Fri, 20 Aug 2010 07:48:13 +0000 (09:48 +0200)]
fixed segv's in g_anaeig
David van der Spoel [Thu, 19 Aug 2010 20:20:00 +0000 (22:20 +0200)]
Fixes more misery in function skipstr, where pointers were incremented
and then realloced. This had implications only for readin xpm files.
David van der Spoel [Thu, 19 Aug 2010 20:12:25 +0000 (22:12 +0200)]
Added two missing include files. Fixed horrible coding errors in function ltrim. Now code passes through valgrind (e.g. xpm2ps uses this).
Sander Pronk [Thu, 19 Aug 2010 14:11:56 +0000 (16:11 +0200)]
Fixed get_libdir() PATH search.
NOTE: getenv returns a shared pointer to a string that shouldn't be altered.
Rossen Apostolov [Thu, 19 Aug 2010 12:43:09 +0000 (14:43 +0200)]
Enable the Reference platform for OpenMM.
Michael Shirts [Thu, 19 Aug 2010 05:10:53 +0000 (01:10 -0400)]
Additional fixes to the nsttcouple and nstpcouple working correctly for trotter decompositions.
Michael Shirts [Thu, 19 Aug 2010 03:55:26 +0000 (23:55 -0400)]
Additional changes for setting nsttcouple
Michael Shirts [Thu, 19 Aug 2010 03:53:50 +0000 (23:53 -0400)]
Fix for readir.c so that nstpcouple and nsttcouple are the same when using MTTK for pressure.
Michael Shirts [Thu, 19 Aug 2010 03:16:52 +0000 (23:16 -0400)]
Fixed bug with md-vv and with v-rescale
Michael Shirts [Thu, 19 Aug 2010 02:36:25 +0000 (22:36 -0400)]
Proposed fix for v-rescale and berendsen for velocity verlet by rescaling at the time of coupling.
Michael Shirts [Thu, 19 Aug 2010 02:36:15 +0000 (22:36 -0400)]
Merge branch 'release-4-5-patches' of git@git.gromacs.org:gromacs into release-4-5-patches
Erik Lindahl [Wed, 18 Aug 2010 23:42:42 +0000 (01:42 +0200)]
Updated GB SSE2 kernels, testing in progress now...
Michael Shirts [Wed, 18 Aug 2010 21:49:06 +0000 (17:49 -0400)]
Merge branch 'release-4-5-patches' of git@git.gromacs.org:gromacs into release-4-5-patches
Erik Lindahl [Wed, 18 Aug 2010 20:41:34 +0000 (22:41 +0200)]
Merge branch 'release-4-5-patches' of git.gromacs.org:gromacs into release-4-5-patches
Erik Lindahl [Wed, 18 Aug 2010 20:41:30 +0000 (22:41 +0200)]
Modified atom order in Amber nucleotide improper torsions to match amber 10
Erik Lindahl [Wed, 18 Aug 2010 19:33:33 +0000 (21:33 +0200)]
Modified improper torsion atom order in Amber TRP residues to conform to original amber10
Rossen Apostolov [Wed, 18 Aug 2010 14:58:01 +0000 (16:58 +0200)]
Merge branch 'release-4-5-patches' of git.gromacs.org:gromacs into release-4-5-patches
Rossen Apostolov [Wed, 18 Aug 2010 14:53:46 +0000 (16:53 +0200)]
Fixed the execution order in OpenMM so that the generated trajectory frames correspond to the CPU ones.
Sander Pronk [Wed, 18 Aug 2010 13:39:02 +0000 (15:39 +0200)]
Cmake tests for SIGUSR1
Rossen Apostolov [Wed, 18 Aug 2010 13:35:49 +0000 (15:35 +0200)]
Preserve the .pl extentions to scripts.
Christoph Junghans [Wed, 18 Aug 2010 13:31:18 +0000 (15:31 +0200)]
cmake: do not suffix scripts
Christoph Junghans [Wed, 18 Aug 2010 12:33:56 +0000 (14:33 +0200)]
cmake: add so version to libs
Christoph Junghans [Wed, 18 Aug 2010 11:16:36 +0000 (13:16 +0200)]
cmake: make demux.pl and xplor2gmx.pl being installed with the right permissions
Christoph Junghans [Wed, 18 Aug 2010 10:06:21 +0000 (12:06 +0200)]
port lib suffixes to cmake
Erik Lindahl [Wed, 18 Aug 2010 11:59:23 +0000 (13:59 +0200)]
Merge branch 'release-4-5-patches' of git.gromacs.org:gromacs into release-4-5-patches
Erik Lindahl [Wed, 18 Aug 2010 11:59:19 +0000 (13:59 +0200)]
Fix to write GB and surface energy to separate terms, rather than putting everything in GB12
Berk Hess [Wed, 18 Aug 2010 11:16:52 +0000 (13:16 +0200)]
reduced the warning limit for Berendsen T-coupling tau_t/dt to 5 steps
Michael Shirts [Wed, 18 Aug 2010 11:12:52 +0000 (07:12 -0400)]
Merge branch 'release-4-5-patches' of git@git.gromacs.org:gromacs into release-4-5-patches
Michael Shirts [Wed, 18 Aug 2010 11:12:30 +0000 (07:12 -0400)]
Changed the way energy conservation bookeeping is done.
Berk Hess [Wed, 18 Aug 2010 09:59:18 +0000 (11:59 +0200)]
removed the bNEMD boolean from the main MD loop and stored it in gmx_ekindata_t
Berk Hess [Wed, 18 Aug 2010 09:44:00 +0000 (11:44 +0200)]
added some comment to group grompp assignment options