Carsten Kutzner [Thu, 17 Feb 2011 15:02:02 +0000 (16:02 +0100)]
Enforced rotation: fix compiler warning
Carsten Kutzner [Wed, 16 Feb 2011 17:14:53 +0000 (18:14 +0100)]
Merge branch 'release-4-5-patches'
Carsten Kutzner [Wed, 16 Feb 2011 17:05:06 +0000 (18:05 +0100)]
Merge branch 'release-4-5-patches' of git.gromacs.org:gromacs into release-4-5-patches
Carsten Kutzner [Wed, 16 Feb 2011 16:37:06 +0000 (17:37 +0100)]
Fixed int overflow happening in genion when number of water molecules is large
Teemu Murtola [Wed, 16 Feb 2011 15:57:26 +0000 (17:57 +0200)]
Merge branch 'release-4-5-patches'
Teemu Murtola [Wed, 16 Feb 2011 15:53:32 +0000 (17:53 +0200)]
Fixed a rare bug in selection position handling.
If the "whole" prefix was used on a position calculation that applied to
a static selection (e.g., "whole_res_com of name CA CB"), the block data
for the output positions was incorrect.
Teemu Murtola [Wed, 16 Feb 2011 15:46:32 +0000 (17:46 +0200)]
Added selection unit tests for most keywords.
Now all single keywords are either tested or mentioned in a todo comment
in the test source file. The ones that are not would mostly require
different kinds of input files (pdb and/or tpr) with all kinds of fancy
features.
One of the tests fails, but will fix the bug in a separate commit.
IssueID #651
Justin Lemkul [Wed, 16 Feb 2011 15:38:39 +0000 (10:38 -0500)]
Add -tu option to g_hbond.
IssueID #580
Mark Abraham [Wed, 16 Feb 2011 06:14:00 +0000 (17:14 +1100)]
Clarified source of g_rmsf reference frame
Justin Lemkul [Tue, 15 Feb 2011 19:07:38 +0000 (14:07 -0500)]
Small fix to improve xpm2ps output
Mark Abraham [Sun, 13 Feb 2011 01:11:35 +0000 (12:11 +1100)]
Added workaround for F_GB13 duplicates
Under some conditions, identical reference bond lengths could lead to
different computed 1-3 lengths (using icc 11 and double precision, at
least). These then failed the memcmp() test that removes duplicate
parameter lists, which led to near-duplicates in the
function-parameters lists. In theory, we shouldn't test for
floating-point equality with memcmp(), but in theory the test should
work, too!
Instead of memcmp(), for F_GB13 only, tests with
gmx_within_tol(a,b,1e-6) are now used. That should be an acceptable
compromise between expected function, numerical accuracy and grompp
execution time.
IssueID #699
Mark Abraham [Sun, 13 Feb 2011 00:27:24 +0000 (11:27 +1100)]
Fixed erroneous floating-point comparison
IssueID #699
Mark Abraham [Sat, 12 Feb 2011 02:20:58 +0000 (13:20 +1100)]
Added note about doing repeat invocations of genbox
Szilard Pall [Fri, 11 Feb 2011 18:14:09 +0000 (19:14 +0100)]
fixed buggy detection of hostname and time of build in CMake
Christoph Junghans [Fri, 11 Feb 2011 15:06:37 +0000 (16:06 +0100)]
unite GMXRC.zsh with GMXRC.bash
IssueID #698
Mark Abraham [Fri, 11 Feb 2011 07:31:52 +0000 (18:31 +1100)]
Removed ancient CVS tag lines
Mark Abraham [Fri, 11 Feb 2011 07:11:18 +0000 (18:11 +1100)]
Used some spacing to make code readable
Mark Abraham [Fri, 11 Feb 2011 06:57:27 +0000 (17:57 +1100)]
Used symbolic constant more consistently
Mark Abraham [Fri, 11 Feb 2011 06:43:22 +0000 (17:43 +1100)]
Made the "multiple settles" fatal error more helpful
The error message now explains the origin of the issue, hints at a
common reason for erroneously provoking this error, and still
provides the previously-given tip for resolving the issue for users
who really need two molecule blocks of constrained solvent.
Sander Pronk [Thu, 10 Feb 2011 10:39:57 +0000 (11:39 +0100)]
Fixed a bug in g_energy -odh
Can now succesfully extract dhdl values with g_energy when
delta_lambda>0
Teemu Murtola [Wed, 9 Feb 2011 16:25:24 +0000 (18:25 +0200)]
Simpler memory semantics for analysis runner.
The trajectory analysis runner no longer takes ownership of the analysis
module, making the interface a bit cleaner (memory is now freed in the
same layer that allocates it).
Teemu Murtola [Tue, 8 Feb 2011 17:23:17 +0000 (19:23 +0200)]
Converted rest of selection unit tests.
Now all existing unit tests use the new reference data framework.
Added support for using variables in the selections to be tested.
IssueID #651
Teemu Murtola [Mon, 7 Feb 2011 16:58:44 +0000 (18:58 +0200)]
Added selection unit tests using new framework.
Added unit tests (or converted old ones) for simple selection keywords
using the new reference data framework. This didn't yet increase the
coverage significantly, but new tests should now be easy to add: one
just has to add a test with the selections to be tested (and possibly
prepare input topology/coordinate files, at least a PDB file would be
needed for some keywords), run that test to create the reference data,
and check that the reference data is correct.
IssueID #651
Teemu Murtola [Mon, 7 Feb 2011 16:39:27 +0000 (18:39 +0200)]
Added test framework for reference runs.
The framework allows one to write a test such that it can be invoked to
produce its own reference data that subsequent runs are compared
against.
Functionality in preparation of IssueID #651.
Teemu Murtola [Mon, 7 Feb 2011 16:33:30 +0000 (18:33 +0200)]
Added functions for path and dir manipulation.
These functions should hide OS-specific functionality behind a common
interface. Tried to implement them using only POSIX functions, so
hopefully they'll work at least on Linux (tested on OS X). Should add
separate implementations for Windows.
Low-level functionality in preparation for IssueID #651.
Roland Schulz [Thu, 23 Sep 2010 05:34:02 +0000 (01:34 -0400)]
using set_mm_ps to make pgi happy
Asked about this commit 10Apr2010 and got no answer. Committing it now so that it deosn't get lost
Should have no effect on gcc and fixes it for PGI
Christoph Junghans [Thu, 3 Feb 2011 16:11:24 +0000 (17:11 +0100)]
Merge branch 'release-4-5-patches'
Justin Lemkul [Thu, 3 Feb 2011 00:51:41 +0000 (19:51 -0500)]
Fixed a typo.
Mark Abraham [Wed, 2 Feb 2011 04:48:20 +0000 (15:48 +1100)]
Fixed minor issue with replica exchange
If the user chose mdrun -replex that was not a multiple of
nstcalcenergy, then replica exchange could occur when energies were
not current. Fixed by requiring repl_ex_nst to be a multiple of
nstcalcenergy, as with similar mechanisms for global
intra-simulation communication.
IssueID #695
Roland Schulz [Tue, 1 Feb 2011 18:15:37 +0000 (13:15 -0500)]
Merge remote branch 'origin/release-4-5-patches'
Conflicts:
src/tools/CMakeLists.txt
src/tools/Makefile.am
src/tools/gmx_membed.c
src/tools/gmx_saltbr.c
Conflict of adding g_options: Undid adding of g_options to src/tools/CMakeLists.txt
IssueID #690
Erik Lindahl [Sun, 30 Jan 2011 20:59:08 +0000 (21:59 +0100)]
Improved PBC handling for large molecules during cluster PBC
Erik Lindahl [Sun, 30 Jan 2011 20:15:41 +0000 (21:15 +0100)]
Fixed the pbc cluster option of trjconv by switching to a slower algorithm
David van der Spoel [Sat, 29 Jan 2011 21:19:45 +0000 (22:19 +0100)]
Merge branch 'release-4-5-patches' of git@git.gromacs.org:gromacs into release-4-5-patches
David van der Spoel [Sat, 29 Jan 2011 21:19:17 +0000 (22:19 +0100)]
Added code in g_nmeig to compute the quantum corrections to heat capacity
and enthalpy, based on a normal mode analysis.
Added one and fixed one reference in copyrite.c
Mark Abraham [Fri, 28 Jan 2011 07:38:23 +0000 (18:38 +1100)]
Added forgotten file
IssueID #690
Mark Abraham [Fri, 28 Jan 2011 07:18:38 +0000 (18:18 +1100)]
Turned g_options into a normal GROMACS tool
Made the old src/contrib/options into g_options which is built and
installed by CMake by default.
IssueID #690
Mark Abraham [Fri, 28 Jan 2011 07:02:33 +0000 (18:02 +1100)]
Renamed src/tools/options.c
IssueID #690
Mark Abraham [Fri, 28 Jan 2011 03:04:04 +0000 (14:04 +1100)]
Improved grompp documentation
Added clarification points about whether coordinates come from -t or -c
files, reworded the recommendations about restarts, and added a tip
that gmxcheck can compare .tpr files.
IssueID #688
David van der Spoel [Wed, 26 Jan 2011 19:56:23 +0000 (20:56 +0100)]
Merge branch 'release-4-5-patches' of git@git.gromacs.org:gromacs into release-4-5-patches
Mark Abraham [Tue, 25 Jan 2011 12:22:28 +0000 (23:22 +1100)]
Improved genion -h
Explicit mention is now made of the need to use the correct
molecule names for ions with -pname and -nname, and in the topology.
Mark Abraham [Tue, 25 Jan 2011 07:09:14 +0000 (18:09 +1100)]
Relocated some t_matrix documentation
Mark Abraham [Tue, 25 Jan 2011 07:06:21 +0000 (18:06 +1100)]
Improved do_dssp -ssdump output
do_dssp -sc now dumps rows of strings with the secondary structure
content for the whole trajectory. g_chi has a feature that reads in
this file, however g_chi is hard-coded to read only the first line,
so this change does not affect that feature.
IssueID #683
Mark Abraham [Tue, 25 Jan 2011 06:43:38 +0000 (17:43 +1100)]
Improved do_dssp -sc output
do_dssp -sc now computes the total for each secondary structure type.
This makes it easy to report the average secondary structure content
by type in a comment at the bottom of that file.
IssueID #683
Christoph Junghans [Mon, 24 Jan 2011 11:30:13 +0000 (12:30 +0100)]
Merge branch 'release-4-5-patches'
Conflicts:
src/kernel/grompp.c
src/kernel/md.c
src/kernel/readir.c
Justin Lemkul [Mon, 24 Jan 2011 00:01:08 +0000 (19:01 -0500)]
Various small changes to the man pages.
Justin Lemkul [Sun, 23 Jan 2011 21:38:35 +0000 (16:38 -0500)]
Small fix for editconf related to formatting consistency.
IssueID #677
Teemu Murtola [Sun, 23 Jan 2011 16:27:13 +0000 (18:27 +0200)]
Removed most autoconf-related files.
Left a few Makefile.am files that contained logic that could be useful
to migrate to CMake before removing those files. Also, clean-up of
README files etc. is still to be done.
IssueID #645
Mark Abraham [Sun, 23 Jan 2011 09:04:32 +0000 (20:04 +1100)]
Remove g_highway from list of programs
Mark Abraham [Sun, 23 Jan 2011 06:12:15 +0000 (17:12 +1100)]
Improved conversion of documentation to LaTeX
Sundry improvements to the way textual markup in the inline
documentation for GROMACS tools was converted into LaTeX markup via
'g_tool_name -man tex' for inclusion in the LaTeX manual.
IssueID #677
Mark Abraham [Sun, 23 Jan 2011 11:24:25 +0000 (22:24 +1100)]
Improved consistency of text style usage
All references to tool names, option names, and command line inputs
should be like '[TT]g_tool_name[tt]' or '<tt>-rerun</tt>' (depending
on the type of file), so that when it reaches the LaTeX manual, the
monospace font conveys the standard meaning, which is that this is
something the user might type.
IssueID #677
Mark Abraham [Sun, 23 Jan 2011 11:21:37 +0000 (22:21 +1100)]
Minor wording fixes
Mark Abraham [Sat, 22 Jan 2011 04:28:10 +0000 (15:28 +1100)]
Moved options.c to tools subdir
CMake doesn't work on src/contrib, so in order to get a current version
of the program options to build the manual, options.c has moved to
src/tools. Build systems have been updated accordingly. This program
will not be installed by default. CMake will build it by default, and
autotools will not.
Mark Abraham [Sun, 23 Jan 2011 00:27:48 +0000 (11:27 +1100)]
cmake: added back gsl support (GMX_GSL, disabled by default)
Conflicts:
src/tools/CMakeLists.txt
Christoph Junghans [Sat, 22 Jan 2011 18:37:45 +0000 (19:37 +0100)]
cmake: added GMX_XML to fully disable xml support
this is useful, when compiling statically and libxml2.a is missing or
libxml2 is broken for static linking
(see http://bugs.gentoo.org/show_bug.cgi?id=306479)
Christoph Junghans [Sat, 22 Jan 2011 17:46:32 +0000 (18:46 +0100)]
cmake: add support for external blas/lapack
Christoph Junghans [Sat, 22 Jan 2011 18:45:11 +0000 (19:45 +0100)]
cmake: added back gsl support (GMX_GSL, disabled by default)
Christoph Junghans [Sat, 22 Jan 2011 18:37:45 +0000 (19:37 +0100)]
cmake: added GMX_XML to fully disable xml support
this is useful, when compiling statically and libxml2.a is missing or
libxml2 is broken for static linking
(see http://bugs.gentoo.org/show_bug.cgi?id=306479)
Christoph Junghans [Sat, 22 Jan 2011 17:46:32 +0000 (18:46 +0100)]
cmake: add support for external blas/lapack
Teemu Murtola [Sat, 22 Jan 2011 16:28:53 +0000 (18:28 +0200)]
Added documentation for the C++ analysis template.
The documentation now walks through the basic structure of the template,
but it does not explain all the details.
IssueID #641
David van der Spoel [Sat, 22 Jan 2011 09:02:58 +0000 (10:02 +0100)]
Fixed bug 678 which was due to calling gmx_fatal without calling
parse_common_args before.
David van der Spoel [Sat, 22 Jan 2011 09:02:58 +0000 (10:02 +0100)]
Fixed bug 678 which was due to calling gmx_fatal without calling
parse_common_args before.
Justin Lemkul [Fri, 21 Jan 2011 19:26:06 +0000 (14:26 -0500)]
Added g_pme_error to programs.txt
Justin Lemkul [Fri, 21 Jan 2011 14:55:38 +0000 (09:55 -0500)]
More minor formatting/editorial fixes for the manual.
IssueID #671
Christoph Junghans [Thu, 20 Jan 2011 19:49:51 +0000 (20:49 +0100)]
add g_options to runtime components
Christoph Junghans [Thu, 20 Jan 2011 19:21:58 +0000 (20:21 +0100)]
fixed cmake build of ngmx
Christoph Junghans [Thu, 20 Jan 2011 18:56:37 +0000 (19:56 +0100)]
added g_options, needed for the manual, to cmake build
Mark Abraham [Thu, 20 Jan 2011 09:46:02 +0000 (20:46 +1100)]
Added NHE to OPLS/AA pdb2gmx hydrogen database
The pdb2gmx residue database includes the NH2 capping group, and its
synonym NHE. The latter was missing from the .hdb, which is now fixed.
Mark Abraham [Thu, 20 Jan 2011 06:10:46 +0000 (17:10 +1100)]
Made gmxdump error message clearer.
The old message was a bit cryptic about both the reason for the error,
and the suggested course of action.
Justin Lemkul [Wed, 19 Jan 2011 18:45:57 +0000 (13:45 -0500)]
Fixes to g_wham documentation.
Mostly formatting issues in the source code, making it
(hopefully) a bit easier to read and keep track of. The
help info ate up a lot of space in the manual, so the
changes I made should make it a bit more compact.
IssueID #671
Justin Lemkul [Wed, 19 Jan 2011 16:33:54 +0000 (11:33 -0500)]
Tons of tiny changes to documentation. Manual looks prettier now.
IssueID #671
Teemu Murtola [Wed, 19 Jan 2011 16:24:01 +0000 (18:24 +0200)]
Make default option values more flexible.
Added a new method that only provides default values for options that
are set, but for which no value is provided. This makes it possible to
conveniently use file name options like they used to work in the old
tools, namely that '-ox' without a file name would turn on the output
for a certain feature using the default file name. The implementation
now supports the same functionality for all types of options.
IssueID #642
Justin Lemkul [Wed, 19 Jan 2011 15:00:26 +0000 (10:00 -0500)]
Trivial fixes to program descriptions.
To keep everything in the manual consistent, a few names must
be changed to reflect the new naming scheme that has been adopted.
Christoph Junghans [Wed, 19 Jan 2011 14:01:06 +0000 (15:01 +0100)]
fixed libgromacs pkg-config file
Justin Lemkul [Tue, 18 Jan 2011 15:21:55 +0000 (10:21 -0500)]
Fixes to the demo script.
Various typographical and editorial changes,
no major changes to functionality.
IssueID #669
Mark Abraham [Tue, 18 Jan 2011 01:36:43 +0000 (12:36 +1100)]
Improved .mdp file comment about the 'define' field
The -D examples were less helpful than the new ones, which provide
a hint not to use -DPOSRE, and a clue that variable names are
case-sensitive.
Justin Lemkul [Mon, 17 Jan 2011 22:16:12 +0000 (17:16 -0500)]
Fixes to methanol and mixed demos. Issue ID #669
Justin Lemkul [Mon, 17 Jan 2011 20:42:44 +0000 (15:42 -0500)]
Removed non-existent program and redundant information to clean up manual
Teemu Murtola [Mon, 17 Jan 2011 19:09:36 +0000 (21:09 +0200)]
Added common unit testing utilities.
Currently, only main() functions for GTest and GMock tests are included,
and basic functionality for finding the location of test data files.
IssueID #650
Berk Hess [Mon, 17 Jan 2011 17:21:19 +0000 (18:21 +0100)]
fixed incorrect parameter declarations in gmx_fft_fftw2.c
Justin Lemkul [Mon, 17 Jan 2011 12:50:04 +0000 (07:50 -0500)]
Various editorial and formatting fixes
Mark Abraham [Mon, 17 Jan 2011 09:19:20 +0000 (20:19 +1100)]
Fix Angstrom <=> nm error in documentation
The default value for gb_dielectric_offset .mdp parameter was
listed as 0.09 nm. In the code it is 0.009 nm, which is what it
should be, per the original literature.
Teemu Murtola [Fri, 14 Jan 2011 16:15:40 +0000 (18:15 +0200)]
Improved Doxygen docs for trajectoryanalysis/.
The public API is now documented at some level, but a lot still remains
to be improved.
IssueID #640
Justin Lemkul [Fri, 14 Jan 2011 14:00:18 +0000 (09:00 -0500)]
Fixes to grompp -maxwarn documentation. Issue ID #627
Carsten Kutzner [Wed, 12 Jan 2011 14:49:59 +0000 (15:49 +0100)]
Enforced rotation: added fit type 'potential'
Mark Abraham [Thu, 13 Jan 2011 08:37:58 +0000 (19:37 +1100)]
Made src/kernel/repl_ex.c legible
Some of the formatting was extremely awkward to read, so I
re-formatted the whole file with emacs using the formatting line, and
added braces where consistent with the coding conventions.
IssueID #664 point 2.
Teemu Murtola [Wed, 12 Jan 2011 17:50:30 +0000 (19:50 +0200)]
Added Doxygen support for limited documentation.
In addition to a basic Doxyfile that generates all Doxygen
documentation, two other files, Doxyfile-lib and Doxyfile-user are now
generated by CMake for producing limited sets of Doxygen documentation
that exclude intramodule symbols (-lib) or only public API symbols
(-user).
IssueID #638
Teemu Murtola [Mon, 10 Jan 2011 18:14:34 +0000 (20:14 +0200)]
Added a C++ template for analysis tools.
Also added a C++ wrapper for the neighborhood search code used in the
selection module for use in analysis tools.
IssueID #641
Berk Hess [Mon, 10 Jan 2011 09:12:12 +0000 (10:12 +0100)]
fixed zero viscosity energy/log file output with cos_acceleration
Teemu Murtola [Sun, 9 Jan 2011 13:40:14 +0000 (15:40 +0200)]
Moved protonate and tpbconv to src/programs/.
IssueID #637
Teemu Murtola [Sun, 9 Jan 2011 13:31:42 +0000 (15:31 +0200)]
Removed libgmxpreprocess from CMake.
All shared content has been moved to src/gromacs/gmxpreprocess/, and it
was no longer referenced by any of the existing code.
IssueID #637
Teemu Murtola [Sun, 9 Jan 2011 13:26:51 +0000 (15:26 +0200)]
Moved x2top, gmxcheck and gmxdump to src/programs/.
IssueID #637
Teemu Murtola [Sun, 9 Jan 2011 13:13:37 +0000 (15:13 +0200)]
Moved pdb2gmx from src/kernel/ to src/programs/pdb2gmx/.
Functionality shared with g_x2top and/or g_protonate was moved to
src/gromacs/gmxpreprocess/.
IssueID #637
Teemu Murtola [Sun, 9 Jan 2011 12:55:34 +0000 (14:55 +0200)]
Moved grompp from src/kernel/ to src/programs/grompp/.
Functions related to topology IO where moved to
src/gromacs/gmxpreprocess/ because they were also referenced by pdb2gmx.
IssueID #637
Teemu Murtola [Sun, 9 Jan 2011 12:32:52 +0000 (14:32 +0200)]
Moved mdrun from src/kernel/ to src/programs/mdrun/.
compute_io.* were moved to src/gromacs/gmxpreprocess/ because they are
used by both grompp and mdrun. No other changes were necessary.
IssueID #637
Teemu Murtola [Sun, 9 Jan 2011 09:35:23 +0000 (11:35 +0200)]
Added basic Doxygen support for CMake.
Doxyfile is generated at the root of the binary directory, and set up
such that documentation is generated under doxygen-doc/html/.
IssueID #638
Mark Abraham [Fri, 7 Jan 2011 23:12:03 +0000 (10:12 +1100)]
Added note that g_msd -mol does treat PBC (by making molecules whole)
Mark Abraham [Fri, 7 Jan 2011 22:55:00 +0000 (09:55 +1100)]
Implemented effective test for MPI_IN_PLACE, thanks to Michael Wild on the CMake mailing list. Fixes #594
Mark Abraham [Thu, 6 Jan 2011 09:19:56 +0000 (20:19 +1100)]
Stop CMake defaulting to turning off compiler warnings for Intel
compilers, since a) warnings are useful, and b) we show all warnings
with GCC.
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.