Roland Schulz [Fri, 18 May 2012 01:00:16 +0000 (21:00 -0400)]
Merge remote-tracking branch 'origin/release-4-6'
Conflicts:
include/membed.h
src/gromacs/legacyheaders/membed.h
src/kernel/membed.h
All 3 conflicts old names. Renamed to src/programs/mdrun/membed.h
with content of src/kernel/membed.h from 4.6
Change-Id: I64654ce18162fa7887f17a7c565bc5783c3a1238
Teemu Murtola [Thu, 17 May 2012 15:15:25 +0000 (17:15 +0200)]
Merge "Fixing more clang warnings" into release-4-6
Maarten Wolf [Wed, 16 May 2012 08:16:43 +0000 (10:16 +0200)]
mv membed.h from include to src/kernel
,because membed function calls are not part of gmxlib
Created an abstract datatype gmx_membed_t in include/types
mv all struct declaration to file that uses them (membed.c)
made membed init print conditional on MASTER(cr)
Change-Id: I8bb23403415f1c35a31f06c2fb0fae2148ee15f6
Teemu Murtola [Wed, 16 May 2012 17:32:04 +0000 (20:32 +0300)]
Utility class for temporary unit testing files.
Added a utility class for constructing unique names for per-test
temporary files and for automatically removing them at test teardown.
Change-Id: I4ddf4a39d399518b8764be0af41bb423269e245c
Teemu Murtola [Mon, 14 May 2012 09:29:05 +0000 (12:29 +0300)]
Add C++ methods for accessing binary name etc.
- Add a ProgramInfo class that can be used to access global information
about binary name etc. Move some path manipulation code from
CommandLineModuleManager to the new class, resolving a TODO item.
- Make initialization methods of this class also call the relevant
methods in statutil.h.
- Call the new initialization methods in unit tests and in g_ana.
- Use the new method for accessing program names in C++ code.
- Fix ShortProgram() such that it does not segfault if
set_program_name() has not been called (not needed after the above
changes, but still better this way).
- Add statutil.c methods that use global storage to valgrind suppression
list.
Change-Id: I74c906aa5188d2dc4f0e1f6edab89e36393724f3
Teemu Murtola [Mon, 14 May 2012 05:26:58 +0000 (08:26 +0300)]
Remove libtool-specific hacks from oenv.c.
When did I9b54f82a, didn't notice that the same code was duplicated in
oenv.c.
Change-Id: Ic1c8840ee2cbab5229b3e4c7f74ac26b8c6e181a
Roland Schulz [Wed, 16 May 2012 15:56:51 +0000 (17:56 +0200)]
Merge "Merge 'origin/release-4-6' into master"
Roland Schulz [Fri, 11 May 2012 14:36:02 +0000 (10:36 -0400)]
Merge 'origin/release-4-6' into master
Conflicts:
src/gromacs/genversion.sh
src/kernel/CMakeLists.txt
src/programs/mdrun/mdrun.c
src/programs/mdrun/runner.c
Change-Id: Ifa85592226e84dea08d707ef1a76ee3020ed3bc3
Roland Schulz [Sun, 13 May 2012 03:49:24 +0000 (23:49 -0400)]
Fixing more clang warnings
Change-Id: I1359503f61e1fa003c078c98a99420249b915e9c
Teemu Murtola [Tue, 15 May 2012 19:07:36 +0000 (21:07 +0200)]
Merge "Membed code merge from release-4-6"
Teemu Murtola [Mon, 14 May 2012 06:25:48 +0000 (09:25 +0300)]
Fix clang warning introduced by new clang version.
Change-Id: Ic7eede951558237a8f03c3c1b69876848c37d0e7
Maarten Wolf [Fri, 11 May 2012 09:09:07 +0000 (11:09 +0200)]
Membed code merge from release-4-6
After backporting "membed to mdrun" from master to release-4-6
(commit
3dcc9c8d5) code update was necessary to match gromacs
coding standards. After Gerrit approval, these changes are now
merged into master.
Conflicts:
src/programs/mdrun/membed.c
src/tools/gmx_membed.c
Change-Id: Ib1566a677b46e91052f74800dd4f4d16d1bc3b41
Christoph Junghans [Wed, 9 May 2012 21:08:35 +0000 (23:08 +0200)]
Merge "Backporting "moving membed to mdrun" from master" into release-4-6
Christoph Junghans [Wed, 9 May 2012 20:58:02 +0000 (22:58 +0200)]
Merge "Detect module name from symlinks."
Alexey Shvetsov [Tue, 8 May 2012 18:17:50 +0000 (22:17 +0400)]
[tools] g_sans - add OpenMP based parallelism
This commit adds OpenMP based parallelism for
calc_radial_distribution_histogram function
Also it adds check for mcover parameter which should be -1 or (0,1]
Change-Id: Ic14267782c69c25364b69a91719cb451fd8e3a89
Signed-off-by: Alexey Shvetsov <alexxy@omrb.pnpi.spb.ru>
Teemu Murtola [Wed, 9 May 2012 08:11:06 +0000 (11:11 +0300)]
Simplify build system for unit tests.
- Now that gtest and gmock are build from bundled sources, there should
be no reason to allow disabling just gmock from the tests (at least
not strong enough reason compared to the complexity it brings to
writing the tests and maintaining the build system).
- Make libxml2 mandatory for building any unit tests. Again,
simplifies the build system significantly. Even before this change,
very few of the unit tests were built without libxml2.
Closes #935.
Change-Id: I8ec5552661860ca43a00d70957fd82d69dcdf739
Teemu Murtola [Wed, 9 May 2012 07:12:52 +0000 (10:12 +0300)]
Detect module name from symlinks.
This makes it possible to create, e.g., a symlink named g_select and
point it to g_ana; executing the symlink will work exactly like 'g_ana
select'.
Closes #672.
Change-Id: Ia27069466bea19b1203370c35b9ecdacfe0cdd98
Christoph Junghans [Tue, 8 May 2012 20:00:08 +0000 (22:00 +0200)]
Merge "Print list of modules with 'g_ana help'."
Maarten Wolf [Fri, 27 Aug 2010 12:40:26 +0000 (14:40 +0200)]
Backporting "moving membed to mdrun" from master
commit 1: cherry pick
45181651
Moved g_membed functionality to mdrun
commit 2: cherry pick
21a84994
Moved g_membed functionality to mdrun bug fix
commit 3: cherry pick
34471042
added gmx_membed.c to CMakeLists.txt for mdrun
commit 4: cherry pick
1a72f4c8
membed renaming and adding tools wrapper again
commit 5:
Fixes necessary after membed to mdrun cherry picking
commit 6: cherry pick
a52f8c45
bugfix #697 for g_membed
commit 7:
deleted unused code, changed fclose to ffclose in membed.c
Change-Id: Ia3ba001b338cadcadc9b2bf1f4c728c5ffc1414b
Teemu Murtola [Tue, 8 May 2012 11:54:14 +0000 (13:54 +0200)]
Merge "Remove g_luck."
Teemu Murtola [Tue, 8 May 2012 05:33:25 +0000 (08:33 +0300)]
Print list of modules with 'g_ana help'.
IssueIDs #666 and #672.
Change-Id: I001966ab3ba44c59b0186456a6467322b3b3d26d
Teemu Murtola [Fri, 4 May 2012 08:27:43 +0000 (11:27 +0300)]
Use gmx::File throughout CommandLineHelpWriter.
Added necessary methods to gmx::File to write basic text files, and use
those for writing the command-line help instead of accessing the
underlying file handle directly.
Change-Id: Iff680d0b5b193fc785f8deec85befdf040bec909
Roland Schulz [Tue, 8 May 2012 02:19:12 +0000 (22:19 -0400)]
Fixing more Clang warnings
Change-Id: Ic2189579eaaa262d4907d912d59a3e78274bd4ed
Roland Schulz [Tue, 8 May 2012 02:43:38 +0000 (04:43 +0200)]
Merge "Generic handling for multiple cmd-line modules."
Roland Schulz [Tue, 8 May 2012 01:53:28 +0000 (03:53 +0200)]
Merge "Helper class for command-line utility tests."
Roland Schulz [Tue, 8 May 2012 01:10:58 +0000 (03:10 +0200)]
Merge "Print default file names for command-line help."
Roland Schulz [Tue, 8 May 2012 00:10:27 +0000 (02:10 +0200)]
Merge "Set project version to 5.0-dev."
Teemu Murtola [Mon, 7 May 2012 14:22:50 +0000 (17:22 +0300)]
Merge branch 'gerrit/release-4-5-patches' into release-4-6
Conflicts:
CMakeLists.txt
cmake/gmxGenerateVersionInfo.cmake
Change-Id: I82c2429f9b1d8441edb19f6287dbbe446fc07233
Teemu Murtola [Mon, 7 May 2012 09:36:43 +0000 (12:36 +0300)]
Generic handling for multiple cmd-line modules.
Added generic methods for multiple independent modules within a single
command-line tool, and modified g_ana to use this.
By itself, does not change the external behavior significantly, but
makes it easier to implement parts of #666 and #672.
The wrapper binary in #685 should also be easy to implement using this
approach.
Change-Id: I3058bf5db2cbb7c7a1f9e4c87dd2db8f9727fe82
Teemu Murtola [Mon, 7 May 2012 06:55:12 +0000 (09:55 +0300)]
Helper class for command-line utility tests.
Split functionality for converting const char * arrays into
(argc, argv) from CommandLineParserTest into a separate utility class.
Allows using the functionality in other unit tests as well.
Change-Id: I2034c497799811b1d8ed7907e8ed9395bbb0363d
Teemu Murtola [Mon, 7 May 2012 06:41:52 +0000 (09:41 +0300)]
Remove libtool-specific hacks from statutil.c.
Since autoconf is no longer supported, there is no need to keep these.
Change-Id: I9b54f82ab9198420aa4fcc40dbacd4f1ed0d2191
Teemu Murtola [Mon, 7 May 2012 03:56:55 +0000 (06:56 +0300)]
Print default file names for command-line help.
Print the value set with defaultValueIfSet() for a file name option in
the command-line help if no other value is provided for the option.
- The value is formatted by the AbstractOptionStorage::formatValue()
pure virtual method when a special index is provided.
- OptionStorageTemplate implements handling of this special index, and
provides a new pure virtual method formatSingleValue() to do the
actual formatting, which no longer needs to know where the value comes
from.
- Adjust the concrete option storage classes to the changes.
IssueID #666.
Change-Id: I8b51262042415f314bd5d4c8da51e6e31cfe3b21
Teemu Murtola [Sat, 5 May 2012 06:59:05 +0000 (09:59 +0300)]
Set project version to 5.0-dev.
At some point, there used to be strings like 3.9.99-dev, but now
release-4-6 branch has 4.6-dev, so this is in line with that.
But the release-4-5-patches branch has 4.5.5-dev, which isn't
consistent... In any case, this should make the version string clearly
distinguishable for master.
Change-Id: Idec8f5b9e2d308cad596343d1d9177370f8b7fda
Teemu Murtola [Fri, 4 May 2012 06:59:46 +0000 (09:59 +0300)]
Clean up cmake version generation.
- Use comparisons like ("${VAR}" STREQUAL "") for testing for empty
strings (other variants may fail in certain scenarios).
- Add some other quotes to avoid CMake errors in unusual situations.
- Remove trailing whitespace.
Related to #888.
Change-Id: Ifd1a87f0e929b4cb62db56d70ca469b73075fc2c
Teemu Murtola [Fri, 4 May 2012 06:49:56 +0000 (09:49 +0300)]
Drop support for pre-1.5.3 git for version info.
Did not touch the autoconf version, since that will anyways be obsolete
in 4.6.
Related to #888.
Change-Id: Ic7d890959e2e9a614f5d39a453c45671c3b56df4
Teemu Murtola [Fri, 4 May 2012 05:05:28 +0000 (08:05 +0300)]
Fix cmake version info generation.
Use the same logic in the cmake version info generation script as is
used in the shell script for autoconf.
Fixes #888.
Change-Id: I2a06d175a1e04e25d38b917d907cdae429743099
Teemu Murtola [Sat, 5 May 2012 06:06:19 +0000 (09:06 +0300)]
Removed autoconf version info generation.
Since autoconf is no longer supported, there is no need for this shell
script either.
IssueID #645
Change-Id: I5607d52817122dfdf9ea33e784a50abc7941ba0e
Teemu Murtola [Thu, 3 May 2012 16:22:06 +0000 (19:22 +0300)]
Remove g_luck.
Also removed any references found with grepping for "luck" in the tree.
With this, there is nothing left in src/kernel/.
Closes #637.
Change-Id: I4f1f229ea7f9a98eed94aa2b891112b3db2bd062
Teemu Murtola [Thu, 3 May 2012 09:04:55 +0000 (12:04 +0300)]
Remove replace.* and use replaceAll() in wman.c.
Remove old O(N^2) implementation of replacing. Instead, use the C++
version also in wman.c (switched the file to C++ compilation).
Removed unused variables from wman.c, since they give warnings with our
C++ compiler flags.
This is the first commit that introduces a real dependency from the
pre-5.0 C code to new C++ code.
Related to #666.
Change-Id: I89db3badc51775cd5c683ac7e8b1040efac16447
Teemu Murtola [Thu, 3 May 2012 08:46:35 +0000 (11:46 +0300)]
Replace "%t" in option descriptions with time unit.
Not sure how useful this is, but there was such functionality in the old
option listing, and it was easy to implement.
IssueID #666
Change-Id: Ib9538211fefcde7a89dceb7e1b30a81ab03d9e76
Teemu Murtola [Thu, 3 May 2012 08:44:18 +0000 (11:44 +0300)]
Add "replace all" functionality to format.h.
Use the new function in File::readToString() to make the Windows line
end handling more robust.
Related to #666.
Change-Id: I24fc8e0dfd8af7ac08c94f2e9392fd418fe463c8
Christoph Junghans [Thu, 3 May 2012 15:15:54 +0000 (17:15 +0200)]
Merge "Add shared test fixture for string tests."
Christoph Junghans [Thu, 3 May 2012 15:15:11 +0000 (17:15 +0200)]
Merge "Initial implementation of selection file input."
Christoph Junghans [Thu, 3 May 2012 15:13:53 +0000 (17:13 +0200)]
Merge "Move OptionInfo to abstractoption.cpp."
Christoph Junghans [Thu, 3 May 2012 15:13:02 +0000 (17:13 +0200)]
Merge "Implement markup substitution in command-line help."
Christoph Junghans [Thu, 3 May 2012 15:10:36 +0000 (17:10 +0200)]
Merge "Rewrote command line help writer."
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 04:19:38 +0000 (07:19 +0300)]
Add shared test fixture for string tests.
There were already two sets of tests where the same functionality was
duplicated. This makes it easier to add more of the same without
duplicating the code (and potentially improving all the tests in one
go in the future).
Change-Id: I81fdfde264cc9243a00c0dec0d24abcf9bbce1f1
Teemu Murtola [Mon, 30 Apr 2012 05:58:12 +0000 (08:58 +0300)]
Initial implementation of selection file input.
- Add SelectionFileOption and related classes to implement an option
that can be used to provide selections from a file.
- Add SelectionCollection::parseRequestedFromFile() to do the actual
work.
- Add special handling for the option in command-line help to print it
together with other selection options.
- Add tests.
- Removed support for specifying a selection option multiple times on
the command line, since it is not clear how it should work together
with the new option.
- Temporary exception safety fix for selection file input.
- Updated valgrind suppression rules for MacOS for some
exception-handling stuff.
Initial implementation for IssueID #656.
Change-Id: Id4ddf545ec13986fa57dac42a8b1dc4075a42840
Teemu Murtola [Fri, 27 Apr 2012 03:44:58 +0000 (06:44 +0300)]
Move OptionInfo to abstractoption.cpp.
This makes it consistent with how implementation of derived classes is
located: the storage, info, and settings classes are always implemented
together in a single file. Originally, the OptionInfo was only used for
the OptionsVisitor, but it is now more tighly integrated into the system
and this is no longer the case.
Change-Id: I3be311343a35b6e7e045b94f4ba70283a6b99278
Teemu Murtola [Thu, 26 Apr 2012 09:15:31 +0000 (12:15 +0300)]
Implement markup substitution in command-line help.
Use code from wman.h, and adjust the line wrapper to strip extra
whitespace from beginning and end of lines (these are easily produced
with the combination of concatenateLines() and, e.g., [PAR] markup).
IssueID #666
Change-Id: I5413578c5fc51239b9f4dfc74387e21ac1d1c5ca
Teemu Murtola [Thu, 26 Apr 2012 05:59:37 +0000 (08:59 +0300)]
Rewrote command line help writer.
- Rewrote printing code for options using TextTableFormatter. Should now
produce at least as good output as the old code invoked by
parse_common_args() while keeping most of the layout, and in some
cases does significantly better (partly because of the item below).
- Split selection options into a separate table with its own formatting
to make more space for long values that they typically have.
- Added test code that exercises different parts of the formatting code
and allows one to easily see the output (with -stdout cmd-line
parameter to the test executable). Without the -stdout parameter,
each test is marked as failed if anything in the output changes,
allowing them to work as regression tests.
- Added line wrapping for descriptions.
- Markup substitution ([TT], [PAR] etc.) is not yet done. Will add that
separately, since it requires changes to the line wrapping code to
strip some whitespace...
There are some TODOs in the code, but they mostly concern better
handling of corner or more complex cases.
IssueID #666
Change-Id: I538fbaac27572a518d24dff7b0f30f8746a540af
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."
Szilard Pall [Wed, 2 May 2012 12:59:00 +0000 (14:59 +0200)]
removed -finline-functions from the release gcc flags
All gcc versions >= v4.1 include -finline-functions with -O3.
Change-Id: Iecdf906162400863329bbe2d57fc110c9c2c7a9a
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
Teemu Murtola [Wed, 2 May 2012 05:10:19 +0000 (08:10 +0300)]
Remove #include <config.h> from pull_rotation.h.
There is nothing in the header that needs it, and installed headers
should not include something that is not installed.
Change-Id: I563fa21f3a6ecce8f728feb9656bccfef5edaa73
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