David van der Spoel [Thu, 3 May 2012 11:51:50 +0000 (13:51 +0200)]
Merge "Removed unused code from src/kernel/."
Teemu Murtola [Thu, 3 May 2012 03:47:11 +0000 (06:47 +0300)]
Use GMX_NATIVE_WINDOWS in path.cpp.
Change-Id: I0b321532e85cfb2429994171aade49f1021b51c7
Teemu Murtola [Wed, 2 May 2012 05:07:02 +0000 (08:07 +0300)]
Move HAVE_CXX11 define to gmx_header_config.h.
Renamed the define to GMX_CXX11, because it is in a public header.
Change-Id: I2221f56214c56d23eb1072a95d827ed92a0a754e
Teemu Murtola [Wed, 2 May 2012 04:58:41 +0000 (07:58 +0300)]
Move gmx_header_config under utility/.
Change-Id: Ib4cb6a578372ab8c509a0c1d804f193158b94273
Teemu Murtola [Wed, 2 May 2012 18:22:06 +0000 (21:22 +0300)]
Removed unused code from src/kernel/.
When code from src/kernel/ was originally moved to the new file
hierarchy, these were left over as not necessary for building any of the
binaries. They haven't been included in the build for master for over a
year.
IssueID #637
Change-Id: I37dadf1a77239e554c5968a2c61c163183af65b7
Roland Schulz [Wed, 2 May 2012 18:22:53 +0000 (20:22 +0200)]
Merge "Remove unused magic.h."
Teemu Murtola [Wed, 2 May 2012 07:06:12 +0000 (10:06 +0300)]
Make output_env struct properly private/opaque.
All the necessary functions already existed to make the structure
private, only the signature of the initialization functions needed to be
changed. Adjusted places where the structure was initialized to not
access the internals of the structure, but do everything through the
initialization functions.
Change-Id: Ia1f7fdeccd0678e41b5af4256fcf6f7a4014c59d
Teemu Murtola [Wed, 2 May 2012 06:41:10 +0000 (09:41 +0300)]
Remove unused magic.h.
It was included from two places, but neither used its contents.
There was one use of GROMACS_MAGIC in the source, but that file did not
include magic.h, instead defining it itself (to a different value).
Change-Id: I6404419387a170f34ddd25e56fb17b5f71d1dff2
Christoph Junghans [Wed, 2 May 2012 04:18:15 +0000 (06:18 +0200)]
Merge "Remove unnecessary uses of gmx_header_config.h."
Christoph Junghans [Wed, 2 May 2012 04:15:26 +0000 (06:15 +0200)]
Merge "Add tests for PDB-specific selection methods."
Teemu Murtola [Wed, 2 May 2012 04:08:56 +0000 (06:08 +0200)]
Merge "Merge release-4-6 into master"
Teemu Murtola [Fri, 13 Apr 2012 05:08:37 +0000 (08:08 +0300)]
Add tests for PDB-specific selection methods.
Part of issue #651.
Change-Id: I6d2d7489ded6c6a87ffda5a86d9ef6e5a9e6112f
Roland Schulz [Tue, 1 May 2012 22:27:20 +0000 (18:27 -0400)]
Merge release-4-6 into master
Change in src/gmxlib/CMakeLists.txt applied to
src/gromacs/CMakeLists.txt
Change-Id: I15ec00d1738747c34557adffb5d58a69046fb92a
Teemu Murtola [Tue, 1 May 2012 14:26:22 +0000 (17:26 +0300)]
Remove unnecessary uses of gmx_header_config.h.
- Replaced chdir and getcwd with gmx_chdir and gmx_getcwd to have the
related ifdefs only in one location. getpid should get the same
treatment, but there is no natural place to put it in, and the return
type should be decided on (int is probably fine).
- Replaced some scattered Cygwin-related warning suppressions with
#include "string2.h", since this file contains the same logic.
- Removed #include <unistd.h> from sysstuff.h and added explicit
includes to source files that need it. Also removed extern "C"
declarations around system headers.
- Removed unnecessary Windows-specific header file inclusions.
Makes it a bit easier to relocate the file.
Change-Id: I0b594b4d7f05212c21d8f249fa8525d30268d49b
Roland Schulz [Sat, 28 Apr 2012 15:27:23 +0000 (11:27 -0400)]
Fix Windows specific cmake hacks
MT/MD related:
- Only use MT instead of MD if GMX_PREFER_STATIC_LIBS
Gromacs compiles fine with MD and produces smaller binaries.
- Fix that MT is also used with C++ and Intel
Workaroud for cmake 13174:
- Replace GZ with RTC1 also for C++
- Replace GX with EHsc for C++
Remove of set(GMX_EXTRA_LIBRARIES):
- This has no effect because it isn't set before.
Change-Id: I911c88e099c1faaa896b54b791a952c1265dd89e
Roland Schulz [Tue, 1 May 2012 14:56:49 +0000 (16:56 +0200)]
Merge "Disable OpenMP for llvm-gcc 4.2.x" into release-4-6
Teemu Murtola [Tue, 1 May 2012 14:22:46 +0000 (17:22 +0300)]
Remove unused files.
Grepping for debugb or ffscanf in src/ returned nothing outside these
files.
Change-Id: Id77718c8b3f82808f451d00f0fbe89923b8d8122
Roland Schulz [Mon, 30 Apr 2012 02:20:20 +0000 (22:20 -0400)]
Fix gmxdump error introduced by
553d4b1369
Change-Id: Ib3ebe7231e3be0f2bdeda21cf5c589f6d5144c5c
Roland Schulz [Sun, 29 Apr 2012 15:10:51 +0000 (11:10 -0400)]
Disable OpenMP for llvm-gcc 4.2.x
Fixes #900
Change-Id: Ibd80b2e3768e25f5091441a65785f539dc3b7050
Roland Schulz [Sun, 29 Apr 2012 12:41:36 +0000 (08:41 -0400)]
Merge release-4-5-patches into release-4-6
Change-Id: I420226d869a1d755c731b9f65b66a29c233e9b6e
David van der Spoel [Sun, 29 Apr 2012 07:26:00 +0000 (09:26 +0200)]
Merge "changed number of iatoms for F_SETTLE from 1 to 3" into release-4-6
David van der Spoel [Sun, 29 Apr 2012 07:06:19 +0000 (09:06 +0200)]
Merge "added support for graphs not starting at 0" into release-4-6
Roland Schulz [Sun, 29 Apr 2012 04:29:44 +0000 (00:29 -0400)]
Don't enable ASM if no asm kernel is selected
Caused that -DGMX_ACCELERATION=none didn't compile without
asm installed.
Change-Id: I572d64b94af89516ef35336190636ead6a256c0f
Roland Schulz [Sun, 29 Apr 2012 01:52:57 +0000 (21:52 -0400)]
Merge release-4-6 into master
Conflicts:
CMakeLists.txt (modified)
cmake/gmxCFlags.cmake
src/gromacs/legacyheaders/CMakeLists.txt (modified)
src/tools/gmx_membed.c
src/tools/gmx_select.c -> change applied to
src/gromacs/trajectoryanalysis/modules/select.cpp
Conflicts (Deleted):
src/gromacs/legacyheaders/pppm.h
src/gromacs/mdlib/ghat.c
src/gromacs/mdlib/pppm.c
Moved:
include/gmx_header_config.h.cmakein -> src/gromacs/legacyheaders/gmx_header_config.h.cmakein
Change-Id: Iec19966d1d7d3dfe817fd3f28197ea620bf55b3e
Roland Schulz [Sun, 29 Apr 2012 01:45:00 +0000 (21:45 -0400)]
Merge release-4-5-patches into release-4-6
Conflicts:
src/mdlib/pme.c
Change-Id: I0a77a63162168d3a07ab957a9bf7b367a9f05eac
Berk Hess [Fri, 27 Apr 2012 09:15:24 +0000 (11:15 +0200)]
fixed PME forces with FE, fixes #929 introduced in recent merge
Change-Id: I4f3bc59ed8c0351c4c59feceb3c2116b2f063daf
Teemu Murtola [Sat, 28 Apr 2012 14:12:15 +0000 (16:12 +0200)]
Merge "Fix for sigaction" into release-4-6
Roland Schulz [Fri, 27 Apr 2012 18:36:56 +0000 (14:36 -0400)]
Fix srenew/sfree_aligned misuse in PME
denom was first allocated with srenew and then freed with
sfree_aligned. This is illegal and crashes on Windows.
Change-Id: I83d8c35973ed0be1bb23396d6b97bf1d4b0f5f06
Mark Abraham [Sat, 28 Apr 2012 12:44:44 +0000 (14:44 +0200)]
Merge "Remove checks based on Generator" into release-4-5-patches
Mark Abraham [Sat, 28 Apr 2012 12:43:22 +0000 (14:43 +0200)]
Merge "Fix version info generation for autoconf." into release-4-5-patches
Roland Schulz [Sat, 28 Apr 2012 04:34:18 +0000 (00:34 -0400)]
Fix MSVC warning: Dereference end iterator
Change-Id: I0c651b85a4d8fde2f4b32f9778e90d73bd6efb49
Berk Hess [Fri, 27 Apr 2012 12:35:48 +0000 (14:35 +0200)]
fixed segv in TPI with PME, fixes #927
Change-Id: Ie465c7300e491f4e67cacd0fa7186a253ee46cad
Berk Hess [Fri, 27 Apr 2012 08:59:12 +0000 (10:59 +0200)]
changed PME MPI_Comm comparisions to MPI_COMM_NULL, fixes #931
Change-Id: I6087339c5609de0444ac578c217825b9918cb993
Berk Hess [Thu, 26 Apr 2012 18:35:41 +0000 (20:35 +0200)]
changed number of iatoms for F_SETTLE from 1 to 3
Change-Id: Ia0cb1f277b5d3e8988c6fd1fb26896fa68c2fb3c
Teemu Murtola [Fri, 27 Apr 2012 07:25:10 +0000 (10:25 +0300)]
Fix version info generation for autoconf.
Should now work with a repository cheched out both from git.gromacs.org
and gerrit.gromacs.org. The pattern for finding the remotes may be
better with some finetuning, but it works for me. However, not that
much effort should be spent for the autoconf part since it will be
removed for 4.6.
Partial fix for IssueID #888.
Change-Id: I3f0caf440067b3eceba28845c1061c0642c0226b
Roland Schulz [Fri, 27 Apr 2012 06:26:29 +0000 (02:26 -0400)]
Remove checks based on Generator
OS dependending checks should not depend on Generator
Change-Id: I3c682c8b5ec82fe2a2b78744c6f56dccd655ee5c
Roland Schulz [Fri, 27 Apr 2012 04:09:17 +0000 (00:09 -0400)]
Fix for sigaction
Commit "Restart IO operations when interrupter by signal"
didn't actually activate sigaction because config.h.cmakein
change was missing.
Fixes #798
Change-Id: Id5c7e3344688c32ec4c51d84ccbc66658ed928f9
Berk Hess [Wed, 10 Aug 2011 09:31:30 +0000 (11:31 +0200)]
added support for graphs not starting at 0
It has always been implicitly assumed that graph->start==0.
This assumption would only fail for a topology starting with
single atom molecules followed by multi-atom molecules.
Furthermore, for mk_graph at_start could only be 0, a check
has been added for this, and at_end was not stored.
In t_graph start is now replaced by at_start and end by at_end,
where at_end is end+1, now the first atom not part of the graph.
Change-Id: I0d4c09c90cbba1a7f4a1d84cf1f90a7643c17cd8
Berk Hess [Thu, 26 Apr 2012 18:56:22 +0000 (20:56 +0200)]
Merge "Merge release-4-5-patches into release-4-6" into release-4-6
Berk Hess [Thu, 26 Apr 2012 15:40:34 +0000 (17:40 +0200)]
Merge release-4-5-patches into release-4-6
Change-Id: Id1c62a482c6c3467704cc9b657b53f7df493b7ba
David van der Spoel [Thu, 26 Apr 2012 18:07:01 +0000 (20:07 +0200)]
Merge "[tools] g_sans - splited out fixes and added citation" into release-4-6
Berk Hess [Wed, 18 Apr 2012 10:47:29 +0000 (12:47 +0200)]
fixed the reported temperature with Brownian dynamics
Reduced the (meaningless) masses with BD by a factor 2.
Since v with BD is defined as dx/dt, the reported Ekin and T are
now correct (and if there are too high, dt is too large).
Fixes #797
Change-Id: Iee8613ff9637deb58600ad03289f7bcce7f32df2
Berk Hess [Thu, 26 Apr 2012 12:40:13 +0000 (14:40 +0200)]
fixed dispersion correction with parallel EM
With EM the energy and pressure dispersion correction terms
were multiplied by the number of nodes. Fixes #901
Change-Id: I289ac0de7d7a9c1f72e939b840c549c1cb49a52a
Teemu Murtola [Thu, 26 Apr 2012 12:20:27 +0000 (15:20 +0300)]
Fix File::readToString() on Windows.
There are probably some corner cases that are not handled correctly by
the new version, but hopefully it now works for the tests where it is
used.
Change-Id: Id18cc816e3476ed06091f014e13671a8010e8c56
Szilard Pall [Thu, 26 Apr 2012 11:54:37 +0000 (13:54 +0200)]
Corrected fourierspacing description
Change-Id: I5cb577f0750cea3481f766330096d5b2bca7eb6f
Szilárd Páll [Thu, 26 Apr 2012 11:48:42 +0000 (13:48 +0200)]
Merge "fixed initial COM motion removal with multiple groups" into release-4-5-patches
Teemu Murtola [Thu, 26 Apr 2012 11:20:22 +0000 (14:20 +0300)]
More error checking to gmx::File.
Add some more error checking to try to pinpoint test failures on
Windows (doesn't hurt otherwise either).
Change-Id: I8fc80b876b43a52ef43578bb4a05e6620988d062
Teemu Murtola [Thu, 26 Apr 2012 04:34:08 +0000 (07:34 +0300)]
Move string array concatenation to format.h.
- Moved code from Options::setDescription() that concatenated strings
from an array into format.h to make it more generally usable.
- Changed the code such that instead of requiring the array to be
NULL-terminated, it can also deduce the length of the array passed as
an argument.
- Made Options::setDescription() to take a simple string to allow using
the alternative overload, and also to help in writing test code
(for #666).
Change-Id: I96f45577fc6a4258a1c993983cc1d1a1a0846bdc
Teemu Murtola [Thu, 26 Apr 2012 03:23:59 +0000 (06:23 +0300)]
Add text formatting classes.
Added classes for wrapping lines and for formatting tables, and tests
for those.
Needed for IssueID #666.
Change-Id: I7d217a01ff43d2a79aa8bc0b9ae5db6a43b14868
Teemu Murtola [Wed, 25 Apr 2012 15:19:29 +0000 (18:19 +0300)]
Misc. option fixes.
- Fix two bugs introduced by earlier refactoring (one-liners in
optionstoragetemplate.h and cmdlinehelpwriter.cpp).
Both noticed when starting to work on #666, subsequent commits will
add tests that failed because of these.
- Added isRequired() to OptionInfo and related classes.
Needed for IssueID #666, but doing this in a separate commit to reduce
the footprint of bigger subsequent commits.
Change-Id: Ifee906fe589fd93ff259a02166c41c9b1568439c
Alexey Shvetsov [Wed, 25 Apr 2012 21:38:40 +0000 (01:38 +0400)]
[tools] g_sans - splited out fixes and added citation
This commit contains fixes splited out from postponed g_nse commit.
1. Added citation
2. Fixed detection of triclinic boxes (needed for largest possible
distance)
3. mc runs uses monte carlo coverage
Change-Id: I6190fa9f7f710426f3d0bcf5c77013fe0d20eecc
Signed-off-by: Alexey Shvetsov <alexxy@omrb.pnpi.spb.ru>
David van der Spoel [Thu, 26 Apr 2012 07:05:10 +0000 (09:05 +0200)]
Merge "Various improvements to shell code" into release-4-5-patches
Berk Hess [Tue, 24 Apr 2012 07:48:49 +0000 (09:48 +0200)]
replaced PPPM by P3M-AD: a few lines in pme.c
The deprecated PPPM method has been replaced by P3M-AD: a PPPM method
with analytical derivative. The full code path of P3M-AD is identical
to PME, except for the moduli calculation, which use the influence
function optimized for the grid.
Change-Id: I53d08d9ff4e909dc1a34dce668f4dea8f26f728e
Berk Hess [Thu, 19 Apr 2012 13:49:22 +0000 (15:49 +0200)]
fixed initial COM motion removal with multiple groups
Seperate COM motion removal code before step 0 has been replaced by
a call to the normal vcm code. This require some cglo flag changes.
Fixes #925
Change-Id: Ia6b8637b133c343c7e503307f00b557f7ad7409c
Berk Hess [Tue, 24 Apr 2012 11:35:33 +0000 (13:35 +0200)]
Merge "allow -append to overrule unsupported file locking" into release-4-5-patches
Roland Schulz [Mon, 23 Apr 2012 19:52:17 +0000 (21:52 +0200)]
Merge "Fix 'make install'."
Christoph Junghans [Mon, 23 Apr 2012 15:39:42 +0000 (17:39 +0200)]
Merge "compiler flag fixes" into release-4-6
Teemu Murtola [Mon, 23 Apr 2012 14:42:34 +0000 (17:42 +0300)]
Fix 'make install'.
Removed moved headers from the CMakeLists.txt in the old directory.
Change-Id: I764339167684c780f7e3851df01590d92a42a594
Teemu Murtola [Mon, 23 Apr 2012 06:14:04 +0000 (09:14 +0300)]
Better names for FileNameOption methods.
Other related classes already used input/output terminology instead of
read/write. Made things consistent.
Change-Id: I6a1e7b105bf574836fc96b4fd4bce85983afa3de
Teemu Murtola [Sun, 22 Apr 2012 07:52:43 +0000 (10:52 +0300)]
Add a simple C++ file wrapper class.
This helps in writing exception-safe code, and also takes care of error
reporting (using exceptions). Currently only a minimal implementation,
but more methods can be added when needed.
Also made a minor adjustmend to the internal boost to avoid compiler
warnings.
Change-Id: I751f1ad242e7f94d06a9165dcca57525b6a99c96
Roland Schulz [Sun, 11 Mar 2012 11:18:19 +0000 (07:18 -0400)]
Resolving a couple of clang analyzer warnings
Most of these are real errors or potential problems.
It's only a small start ~100 warnings are left and quite a few
false positives are within those remaining ones.
Change-Id: I7c83afa84c52362ecc1b7c992591d82f8262a6ac
Roland Schulz [Sun, 22 Apr 2012 16:41:33 +0000 (18:41 +0200)]
Merge "enable command line option cheking in mdrun" into release-4-6
Teemu Murtola [Sat, 21 Apr 2012 08:07:34 +0000 (11:07 +0300)]
Split command line parsing to separate directory.
Part of IssueID #666.
Change-Id: Ia4969f636fbf6a3b00a9859d6705fc7375f0eb36
Szilard Pall [Wed, 18 Apr 2012 01:12:24 +0000 (03:12 +0200)]
compiler flag fixes
- added patched Check{C,CXX}CompilerFlag.cmake scripts to enable invalid
option detection with Intel Compilers 12.x; the patches have been
submitted to CMake (will be included in 2.8.9:
http://cmake.org/gitweb?p=cmake.git;a=commit;h=
bbb895959f54a9dec9f5132313f4a71fafc458e5),
these files should be removed when the required CMake version will
contain the fixes
- moved compiler option generation after the default cmake variable
setting to add -Wunknown-pragmas only when GMX_OPENMP=OFF
- moved optimization options to release flags
- enabled warnings with the Intel Compilers
Change-Id: I767aea7f043255ee95eef5e7cb597c1c99feb05a
Mark Abraham [Wed, 18 Apr 2012 16:07:16 +0000 (02:07 +1000)]
Various improvements to shell code
Tested for binary equality only when appropriate. Increased verbosity
of error message. Clarified code that interpolates a scale factor for
a steepest-descent step size.
Change-Id: Ia386390e3a1b7690bf446342e55a3559da1e67eb
Teemu Murtola [Wed, 18 Apr 2012 19:53:31 +0000 (22:53 +0300)]
Merge two separate nbsearch.h files.
Very small part of IssueID #866
Change-Id: I064ee13f31f199c8c7d455ab04445046028d5727
Teemu Murtola [Wed, 18 Apr 2012 16:16:14 +0000 (19:16 +0300)]
Split FileNameOption into a separate file.
IssueID #642 (also helps for some alternatives in IssueID #656)
Change-Id: I61b236fcd59963c8ba5f7a49aba2b5197552d316
Teemu Murtola [Wed, 18 Apr 2012 15:36:11 +0000 (18:36 +0300)]
More reorganization of cmdlinehelpwriter.*.
- Moved classes used in the implementation from the -impl.h header to an
anonymous namespace in the source file.
- Removed "Ascii" from the names of the moved classes.
- Changed from prefix underscore to a postfix underscore for member
variables.
- Removed unnecessary bit flags.
- Slightly changed the order of the classes.
IssueID #666
Change-Id: Iaedc803ba752753abc8943f1e82427cdc276cd13
Teemu Murtola [Wed, 18 Apr 2012 15:17:18 +0000 (18:17 +0300)]
Renamed AsciiHelpWriter to CommandLineHelpWriter.
Kept the changes to a minimum to avoid messing the git rename detect.
Will rename/reorganize the code a bit more in a separate commit.
Also install the files, since they are documented as being part of the
public API.
IssueID #666
Change-Id: I96cf743d9364f80624ae3424c99019ae824e1520
Kasson [Wed, 18 Apr 2012 13:10:56 +0000 (15:10 +0200)]
Merge "Merge fatalerror into utility."
Berk Hess [Wed, 18 Apr 2012 11:23:42 +0000 (13:23 +0200)]
fixed segfault in graph code with coordinate subsets
The graph code checked for atom indices above the subset size,
but not for settle. The check for settle has been added.
Fixes #809
Change-Id: I67ddbd3dab5a34f57a29f54f4b07918a6d74c38c
Mark Abraham [Wed, 18 Apr 2012 03:07:32 +0000 (13:07 +1000)]
Removed outdated #includes
isnan() is no longer used in the code (although I can't find the
commit in src/kernel/md.c where it disappeared). Removed references
to gmx_header_config.h, since these are also no longer required.
Change-Id: Id9fcd3f221526c528cace86279e533c6581b26f7
Berk Hess [Wed, 18 Apr 2012 08:28:54 +0000 (10:28 +0200)]
allow -append to overrule unsupported file locking
This is a change to the previous change to let mdrun append anyhow
when file locking is not supported. Now a fatal error is generated,
unless -append is specified explicitly.
This commit refs #924
Change-Id: I98fa201fb5bd62c0de58c3c2d7e17e8b3f727c2f
Teemu Murtola [Wed, 18 Apr 2012 03:46:28 +0000 (06:46 +0300)]
Remove unused interactive code from indexutil.*.
The code was a leftover from times when index groups selection was not
handled internally by the selection parser.
Also some minor updates to comments in the header and some formatting
fixes.
Change-Id: Ie5486178011072359ccce884ef7f73fff34a4e55
Szilard Pall [Tue, 17 Apr 2012 22:56:56 +0000 (00:56 +0200)]
added missing #ifdef around #include "thread_mpi.h"
Due to the the missing #ifdef mdrun was not compiling with compilers
that don't like thread_mpi.h (e.g. Cray compiler).
Change-Id: Ibf980b46aaf56b81fffec5ada7cb3d93492a2220
Berk Hess [Tue, 17 Apr 2012 15:08:27 +0000 (17:08 +0200)]
changed mdrun file locking not supported error to a note
On some (file) systems file locking is not supported.
This should not prevent users from using the append option of mdrun,
Fixes #924
Change-Id: I99c0d38eb702b316df0027df3d33befc562a0a7a
Mark Abraham [Wed, 11 Apr 2012 02:26:22 +0000 (12:26 +1000)]
Added Windows-specific #defines, and use them
The lack of an elegant way to code "do this on Windows/
Cygwin/whatever" may have contributed to 4.5.5 not compiling with
threading under Cygwin (IssueID #833, which was fixed elsewhere).
Change-Id: I07fa69825181e2b04cb89798898898f1d258d371
Mark Abraham [Tue, 17 Apr 2012 09:09:12 +0000 (19:09 +1000)]
Rename gmxconfig.h to gmx_header_config.h
Change-Id: I756afd4c9a05666ca89f82726132ba5d15eaec2b
Teemu Murtola [Tue, 17 Apr 2012 04:10:09 +0000 (07:10 +0300)]
Merge fatalerror into utility.
Also adjusted a few includes from <...> to "..." in the touched files.
Closes #906, see the issue for details.
Change-Id: I291bfc6a004f6a3b9c3f8c1de8f724320591a5c6
Roland Schulz [Mon, 16 Apr 2012 21:59:18 +0000 (23:59 +0200)]
Merge "changed default for nstxout, nstvout and nstlog" into release-4-6
Roland Schulz [Mon, 16 Apr 2012 21:53:11 +0000 (23:53 +0200)]
Merge "Add documentation for template.cpp."
Roland Schulz [Mon, 16 Apr 2012 21:48:32 +0000 (23:48 +0200)]
Merge "Updated Doxygen comments for selections."
Roland Schulz [Mon, 16 Apr 2012 21:29:09 +0000 (23:29 +0200)]
Merge "checkpoint files now contain a double precision flag" into release-4-6
David van der Spoel [Mon, 16 Apr 2012 19:21:05 +0000 (21:21 +0200)]
Merge "Added support for dssp2.X with the -ver option" into release-4-6
David van der Spoel [Mon, 16 Apr 2012 19:18:14 +0000 (21:18 +0200)]
Merge "Expanded the help text regarding the -r2 and -ac options." into release-4-6
Erik Marklund [Mon, 16 Apr 2012 15:14:53 +0000 (17:14 +0200)]
Expanded the help text regarding the -r2 and -ac options.
Fixes #862
Change-Id: If7ff131648881da8b1749bc736e141ff0b307ca6
Berk Hess [Mon, 16 Apr 2012 14:43:44 +0000 (16:43 +0200)]
changed default for nstxout, nstvout and nstlog
trr output is not useful in many cases, so the default is now 0.
nstlog has been increased from 100 to 1000.
Change-Id: I705a3cd6e33dc8db8efe5fa780d699196853da20
Berk Hess [Mon, 16 Apr 2012 13:31:37 +0000 (15:31 +0200)]
checkpoint files now contain a double precision flag
It was difficult to extract the precision from a checkpoint file.
Now a double precision flag has been added, as well as a fatal error
when mdrun tries to append output files of different precision.
Fixes #884
Change-Id: If333d13639ce80147ee1f6cd0cc34ad1f69afa03
Roland Schulz [Wed, 11 Apr 2012 15:39:02 +0000 (11:39 -0400)]
Restart IO operations when interrupter by signal
Fixes #798
Change-Id: I762412abf8138bbbe3d386d015e6af3522bd5235
Sander Pronk [Mon, 16 Apr 2012 11:31:27 +0000 (13:31 +0200)]
Merge "Permit threads build on Cygwin" into release-4-5-patches
Erik Marklund [Tue, 27 Mar 2012 17:42:39 +0000 (19:42 +0200)]
Added support for dssp2.X with the -ver option
Fixes #891
Change-Id: If274058aa776f64b04cb6f5a3c8303f8c567ef97
Teemu Murtola [Mon, 16 Apr 2012 05:27:22 +0000 (08:27 +0300)]
Add documentation for template.cpp.
- Add more description of template.cpp to its Doxygen comments,
referencing other parts of the Doxygen documentation where
appropriate.
- Adjust the naming convention in template.cpp to use a trailing
underscore instead of a leading one (the convention elsewhere in the
code is currently a bit mixed, but in recent code I've used the
trailing underscore).
Resolves #641.
Change-Id: Ie653550f3a3ace13482ba9a08f35344dbe188ada
Szilard Pall [Thu, 12 Apr 2012 15:13:59 +0000 (17:13 +0200)]
enable command line option cheking in mdrun
Command line option checking has been disabled in mdrun. This can cause
unexpected issues e.g. when mdrun disregards an option with a typo.
Note that a few tools (g_tune_pme, g_pme_error, and g_membed) also omit
option checking, but these either rely on this "feature" or are in process
of rewriting/fixing for 4.6 which will implement the checkin. refs #922
Change-Id: I855c2dc0f2ebb09edfce92eb4a7b63fa144a5f4d
Teemu Murtola [Sun, 15 Apr 2012 17:05:45 +0000 (20:05 +0300)]
Updated Doxygen comments for selections.
- Updated the list of installed selection headers to a more consistent
set.
- Added/updated/made more uniform Doxygen comments for public classes in
the selection library.
- Small source code adjustments, mainly for improved exception behavior.
Part of issue #867.
Change-Id: I289660ffc7326f810d2df5dbf6060416fdd38e45
Teemu Murtola [Sat, 14 Apr 2012 16:29:20 +0000 (18:29 +0200)]
Merge "Clarified warning message" into release-4-5-patches
Teemu Murtola [Sat, 14 Apr 2012 16:28:32 +0000 (18:28 +0200)]
Merge "Clarified warning string" into release-4-5-patches
Mark Abraham [Sat, 14 Apr 2012 15:58:01 +0000 (01:58 +1000)]
Described default output behaviour
Change-Id: I62d48961277255192d2f1709fbb992e0673337c8
Mark Abraham [Sat, 14 Apr 2012 15:53:46 +0000 (01:53 +1000)]
Clarified warning message
Change-Id: I6fb5ba3cc42604e2445b4cb48093227478e6a613
Mark Abraham [Sat, 14 Apr 2012 15:47:07 +0000 (01:47 +1000)]
Clarified warning string
Change-Id: I65d422d342b946a548e9a29234d1803a13b1a9f0
Teemu Murtola [Sat, 14 Apr 2012 05:16:30 +0000 (08:16 +0300)]
Enable command-line options for unit tests.
Add a simple framework for easily parsing command-line options in unit
tests. Use the framework to add a -seldebug option for the selection
tests to make it easier to debug issues in failing tests. Adjusted the
initialization code for testutils to go through a single function.
Also fixed a noticed issue in the command-line parser that made it
impossible to pass in negative numbers.
Change-Id: Idb17a44d3a2669a91cf077acc99b3475d2c251a0