Rossen Apostolov [Fri, 27 Aug 2010 18:17:06 +0000 (20:17 +0200)]
New release 4.5-beta4
Erik Lindahl [Fri, 27 Aug 2010 17:45:23 +0000 (19:45 +0200)]
Merge branch 'release-4-5-patches' of git.gromacs.org:gromacs into release-4-5-patches
Erik Lindahl [Fri, 27 Aug 2010 17:45:07 +0000 (19:45 +0200)]
Fixed gmxcpp to always use unix path separators in internal names (just like cpp)
Roland Schulz [Fri, 27 Aug 2010 17:11:07 +0000 (13:11 -0400)]
Parenthesis around comparisons and no <= or >= for xlc
Sander Pronk [Fri, 27 Aug 2010 16:41:33 +0000 (18:41 +0200)]
Fixed begin and end times in g_bar.
Erik Lindahl [Fri, 27 Aug 2010 16:40:53 +0000 (18:40 +0200)]
Merge branch 'release-4-5-patches' of git.gromacs.org:gromacs into release-4-5-patches
Erik Lindahl [Fri, 27 Aug 2010 16:40:41 +0000 (18:40 +0200)]
Fixed another uninitialized variable warning in gmx_energy.c
Erik Lindahl [Fri, 27 Aug 2010 14:59:00 +0000 (16:59 +0200)]
Add current path (./) to topol.top include when force field was local
Sander Pronk [Fri, 27 Aug 2010 09:59:46 +0000 (11:59 +0200)]
More documentation for g_bar.
Erik Lindahl [Fri, 27 Aug 2010 09:49:29 +0000 (11:49 +0200)]
Dont write EOF warnings to stdout every time we checkpoint if the file size==0
Erik Lindahl [Fri, 27 Aug 2010 08:58:48 +0000 (10:58 +0200)]
Merge branch 'release-4-5-patches' of git.gromacs.org:gromacs into release-4-5-patches
Erik Lindahl [Fri, 27 Aug 2010 08:58:36 +0000 (10:58 +0200)]
Fixed first statemement occuring before variable declarations in gmx_pme_error()
Sander Pronk [Fri, 27 Aug 2010 08:49:17 +0000 (10:49 +0200)]
Some documentation changes.
Sander Pronk [Fri, 27 Aug 2010 07:57:35 +0000 (09:57 +0200)]
Some documentation changes.
Erik Lindahl [Thu, 26 Aug 2010 22:21:02 +0000 (00:21 +0200)]
Merge branch 'release-4-5-patches' of git.gromacs.org:gromacs into release-4-5-patches
Erik Lindahl [Thu, 26 Aug 2010 22:18:55 +0000 (00:18 +0200)]
Modified pdb2gmx to automatically pick the force field from the current directory
if a choice is specified with the -ff option, even if others exist. We still
print a notice about it. The full include paths were also removed from the topology,
but we now print information about where the FF was picked up from, and a notice
that this location must be included when processing it if it is a non-standard one.
Rossen Apostolov [Thu, 26 Aug 2010 21:09:18 +0000 (23:09 +0200)]
Modified the OpenMM wrapper interface to support the strange CUDA platform implementation.
The CUDA platform in OpenMM does not allow the user to generate more
than one instance of a force kernel object. That requires to pack
force field terms that have the same form into one instance,
e.g. Urey-Bradley and Bond/Angle, and the harmonic dihedrals.
Rossen Apostolov [Thu, 26 Aug 2010 20:51:48 +0000 (22:51 +0200)]
Added the g_pme_error tool from Florian Dommert. Thanks!
Rossen Apostolov [Thu, 26 Aug 2010 18:02:56 +0000 (20:02 +0200)]
Fixed hardcoded OpenMM library name.
If OpenMM is compiled with debugging information, the build
attaches _d to the library names. Now CMake will be able to
link against them also.
Sander Pronk [Thu, 26 Aug 2010 16:20:55 +0000 (18:20 +0200)]
gmx_bar now works with derivative histogram sets.
Fixed several warnings.
Erik Lindahl [Thu, 26 Aug 2010 15:59:48 +0000 (17:59 +0200)]
Fixed pointer typo in patch from Alexey Shvetsov
Erik Lindahl [Thu, 26 Aug 2010 15:57:32 +0000 (17:57 +0200)]
Added PBC checking patch to g_cluster from Alexey Shvetsov (Bugzilla 526)
Erik Lindahl [Thu, 26 Aug 2010 15:44:23 +0000 (17:44 +0200)]
Merge branch 'release-4-5-patches' of git.gromacs.org:gromacs into release-4-5-patches
Erik Lindahl [Thu, 26 Aug 2010 15:44:19 +0000 (17:44 +0200)]
Modified pdb2gmx to not accept extra hydrogen atoms at the N-terminus
Sander Pronk [Thu, 26 Aug 2010 15:16:01 +0000 (17:16 +0200)]
Free energy histogram bug fixes.
Erik Lindahl [Thu, 26 Aug 2010 15:03:32 +0000 (17:03 +0200)]
Merge branch 'release-4-5-patches' of git.gromacs.org:gromacs into release-4-5-patches
Erik Lindahl [Thu, 26 Aug 2010 15:03:29 +0000 (17:03 +0200)]
true/false input settings should be called bool instead of gmx_bool
Berk Hess [Thu, 26 Aug 2010 14:29:11 +0000 (16:29 +0200)]
fixed bug that caused corrupted checkpoint files
Sander Pronk [Thu, 26 Aug 2010 14:15:50 +0000 (16:15 +0200)]
derivative histograms are now written in both positive and negative directions.
Berk Hess [Thu, 26 Aug 2010 14:12:00 +0000 (16:12 +0200)]
pdb2gmx now only allows a mismatch of a sign (iso any character) at the end of a residue and rtp name
Sander Pronk [Thu, 26 Aug 2010 13:11:13 +0000 (15:11 +0200)]
g_bar reads dhdl.xvg files without derivatives.
Sander Pronk [Thu, 26 Aug 2010 12:09:06 +0000 (14:09 +0200)]
Free energy writing to ener.edr and four new options work
Four new options dhdl_derivatives separate_dhdl_file, dh_hist_size
and dh_hist_spacing now control the output of free energy data. By default
free energy data still goes to dhdl.xvg, but in the future this will be
changed to ener.edr.
The BAR tool g_bar works with all three formats (dhdl.xvg, ener.edr
energy differences, and ener.edr histograms). To extract data from the
ener.edr file, use the new -odhdl option in g_energy.
Teemu Murtola [Thu, 26 Aug 2010 11:45:55 +0000 (13:45 +0200)]
Fixed valgrind warnings and a segfault in pdb2gmx.
The current fix for the segfault in the virtual site generation code
does not result in a very useful error message, but it's still better
than to segfault. Someone with more knowledge of that code could add
checks earlier.
Mark Abraham [Thu, 26 Aug 2010 10:41:26 +0000 (20:41 +1000)]
Spelling fixes in pdb2gmx documentation
Mark Abraham [Thu, 26 Aug 2010 10:11:25 +0000 (20:11 +1000)]
Made the description of ld_seed and gen_seed seed generation more accurate and maintainable.
Erik Lindahl [Thu, 26 Aug 2010 09:18:46 +0000 (11:18 +0200)]
Merge branch 'release-4-5-patches' of git.gromacs.org:gromacs into release-4-5-patches
Erik Lindahl [Thu, 26 Aug 2010 09:18:10 +0000 (11:18 +0200)]
Revert "Made pdb2gmx be slightly more helpful when using AMBER forcefields"
This reverts commit
ed6ffded6943193121f59884a26f84c663f5822e.
We should NEVER use any force-field specific names in input files anymore.
Rossen Apostolov [Thu, 26 Aug 2010 08:54:56 +0000 (10:54 +0200)]
Removed the unnecessary hacks from some boolean statements.
Having gmx_bool of type 'char' was causing some boolean operations to issue warnings.
Now that it is 'int' those hacks became unnecessary.
Erik Lindahl [Thu, 26 Aug 2010 08:29:53 +0000 (10:29 +0200)]
Updated completions for 4.5 release
Erik Lindahl [Thu, 26 Aug 2010 08:28:52 +0000 (10:28 +0200)]
Made /usr/local/gromacs default installation path in cmake too
Erik Lindahl [Thu, 26 Aug 2010 08:28:16 +0000 (10:28 +0200)]
Updated html documentation for release 4.5
Erik Lindahl [Thu, 26 Aug 2010 08:25:57 +0000 (10:25 +0200)]
Updated manual pages, now with correct version (4.5) as a bonus...
Erik Lindahl [Thu, 26 Aug 2010 07:43:57 +0000 (09:43 +0200)]
Fix for warning in ngmx makefile
Erik Lindahl [Thu, 26 Aug 2010 07:42:07 +0000 (09:42 +0200)]
Changed version to beta4
Erik Lindahl [Thu, 26 Aug 2010 07:40:43 +0000 (09:40 +0200)]
Updated scripts to produce 4.5 man pages
Erik Lindahl [Thu, 26 Aug 2010 07:39:24 +0000 (09:39 +0200)]
Updated manpages for 4.5 release
Erik Lindahl [Thu, 26 Aug 2010 07:38:06 +0000 (09:38 +0200)]
Removed useless g_logo and g_highway programs from default build
Erik Lindahl [Thu, 26 Aug 2010 07:35:48 +0000 (09:35 +0200)]
g_kinetics removed from automatically built programs since it is not functional in a default build without GSL.
Mark Abraham [Thu, 26 Aug 2010 06:44:17 +0000 (16:44 +1000)]
Fixed HTML documentation to use proper '&ge', not '>=', etc.
Mark Abraham [Thu, 26 Aug 2010 06:38:21 +0000 (16:38 +1000)]
Clarified documentation about when gen_vel generates velocities
Erik Lindahl [Wed, 25 Aug 2010 21:45:46 +0000 (23:45 +0200)]
Fixed include path in vmdio.h
Erik Lindahl [Wed, 25 Aug 2010 20:30:54 +0000 (22:30 +0200)]
Forgot to actually do the char->int change...
Erik Lindahl [Wed, 25 Aug 2010 20:25:07 +0000 (22:25 +0200)]
Changed bool to signed integer instead of unsigned char.
Since we treat this type similar to the enumerated ones internally,
with names and indices, we get lots of warnings about signed/unsigned
comparisions if the type is not signed, and also warnings about using
'char' array subscripts. The integer has worked on compilers this far,
so let's not make bigger changes than we have to!
(Yeah, I know I was the one who suggested we make it compatible with C++
1-byte-size booleans earlier today. Mea Culpa.)
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.