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root/OpenMD/trunk/src/brains/SimCreator.cpp
Revision 2045 - (view) (annotate) - [select for diffs]
Modified Fri Nov 28 20:10:17 2014 UTC (10 years, 5 months ago) by gezelter
File length: 34235 byte(s)
Diff to previous 1993 
Starting to get ready for 2.3 release.
Separating type parsers from io routines.
Fixing old samples to use newer syntax.
Revision 1993 - (view) (annotate) - [select for diffs]
Modified Tue Apr 29 17:32:31 2014 UTC (11 years ago) by gezelter
File length: 34249 byte(s)
Diff to previous 1983 
Added sitePotentials for the Choi et al. potential-frequency maps for nitriles
Revision 1983 - (view) (annotate) - [select for diffs]
Modified Tue Apr 15 20:36:19 2014 UTC (11 years ago) by gezelter
File length: 34140 byte(s)
Diff to previous 1976 
Fixes for ConstraintWriter in parallel, some cppcheck cleanup
starting preparation for 2.2 release
Revision 1976 - (view) (annotate) - [select for diffs]
Modified Wed Mar 12 20:01:15 2014 UTC (11 years, 1 month ago) by gezelter
File length: 35457 byte(s)
Diff to previous 1971 
Revision string moves to its own cpp file that is compiled, and out of a 
defined string.  This will make it a bit easier to migrate to git when 
the time comes.
Revision 1971 - (view) (annotate) - [select for diffs]
Modified Fri Feb 28 13:25:13 2014 UTC (11 years, 2 months ago) by gezelter
File length: 35387 byte(s)
Diff to previous 1969 
Fixed a few MPI issues that were triggered in mpich.
Revision 1969 - (view) (annotate) - [select for diffs]
Modified Wed Feb 26 14:14:50 2014 UTC (11 years, 2 months ago) by gezelter
File length: 35389 byte(s)
Diff to previous 1953 
Fixes to deal with deprecation of MPI C++ bindings.  We've reverted back to the
C calls.
Revision 1953 - (view) (annotate) - [select for diffs]
Modified Thu Dec 5 18:19:26 2013 UTC (11 years, 4 months ago) by gezelter
File length: 34096 byte(s)
Diff to previous 1938 
Rewrote much of selection module, added a bond correlation function
Revision 1938 - (view) (annotate) - [select for diffs]
Modified Thu Oct 31 15:32:17 2013 UTC (11 years, 6 months ago) by gezelter
File length: 32713 byte(s)
Diff to previous 1880 
Some MPI include re-ordering to work with the Intel MPI implementation.
Revision 1880 - (view) (annotate) - [select for diffs]
Modified Mon Jun 17 18:28:30 2013 UTC (11 years, 10 months ago) by gezelter
File length: 32711 byte(s)
Diff to previous 1879 
Preparing for official 2.1 release (clean-up)
Revision 1879 - (view) (annotate) - [select for diffs]
Modified Sun Jun 16 15:15:42 2013 UTC (11 years, 10 months ago) by gezelter
File length: 32744 byte(s)
Diff to previous 1810 
MERGE OpenMD development 1783:1878 into trunk
Revision 1810 - (view) (annotate) - [select for diffs]
Modified Thu Nov 8 14:23:43 2012 UTC (12 years, 5 months ago) by gezelter
File length: 32547 byte(s)
Diff to previous 1802 
Added a version and revision comment line to metadata files
Revision 1802 - (view) (annotate) - [select for diffs]
Modified Wed Oct 3 14:07:28 2012 UTC (12 years, 6 months ago) by gezelter
File length: 31571 byte(s)
Diff to previous 1801 
Parallel fixes for selection syntax (e.g. DistanceFinder).
Revision 1801 - (view) (annotate) - [select for diffs]
Modified Mon Oct 1 18:21:15 2012 UTC (12 years, 7 months ago) by gezelter
File length: 31138 byte(s)
Diff to previous 1796 
Some parallel fixes for "select all" selection scripts.  The distance finder
selection, e.g. "select within(4.0, Au)", still needs work, however.
Revision 1796 - (view) (annotate) - [select for diffs]
Modified Mon Sep 10 18:38:44 2012 UTC (12 years, 7 months ago) by gezelter
File length: 31054 byte(s)
Diff to previous 1793 
Updating MPI calls to C++, fixing a DumpWriter bug, cleaning cruft
Revision 1793 - (view) (annotate) - [select for diffs]
Modified Fri Aug 31 21:16:10 2012 UTC (12 years, 8 months ago) by gezelter
File length: 30990 byte(s)
Diff to previous 1790 
Cleaning up some warning messages on linux
Revision 1790 - (view) (annotate) - [select for diffs]
Modified Thu Aug 30 17:18:22 2012 UTC (12 years, 8 months ago) by gezelter
File length: 31160 byte(s)
Diff to previous 1782 
Various Windows compilation fixes
Revision 1782 - (view) (annotate) - [select for diffs]
Modified Wed Aug 22 02:28:28 2012 UTC (12 years, 8 months ago) by gezelter
File length: 31104 byte(s)
Diff to previous 1442 
MERGE OpenMD development branch 1465:1781 into trunk
Revision 1442 - (view) (annotate) - [select for diffs]
Modified Mon May 10 17:28:26 2010 UTC (14 years, 11 months ago) by gezelter
File length: 27240 byte(s)
Diff to previous 1390 
Adding property set to svn entries
Revision 1390 - (view) (annotate) - [select for diffs]
Modified Wed Nov 25 20:02:06 2009 UTC (15 years, 5 months ago) by gezelter
File length: 27240 byte(s)
Diff to previous 1313 
Almost all of the changes necessary to create OpenMD out of our old
project (OOPSE-4)
Revision 1313 - (view) (annotate) - [select for diffs]
Modified Wed Oct 22 20:01:49 2008 UTC (16 years, 6 months ago) by gezelter
File length: 26986 byte(s)
Diff to previous 1287 
General bug-fixes and other changes to make particle pots work with
the Helfand Energy correlation function
Revision 1287 - (view) (annotate) - [select for diffs]
Modified Wed Sep 10 18:11:32 2008 UTC (16 years, 7 months ago) by gezelter
File length: 26953 byte(s)
Diff to previous 1277 
more changes for 1-2, 1-3, 1-4 interactions plus some initialization-ordering
fixes to make gcc -Wall happier.
Revision 1277 - (view) (annotate) - [select for diffs]
Modified Mon Jul 14 12:35:58 2008 UTC (16 years, 9 months ago) by gezelter
File length: 26920 byte(s)
Diff to previous 1241 
Changes for implementing Amber force field:  Added Inversions and
worked on BaseAtomTypes so that they'd function with the fortran side.
Revision 1241 - (view) (annotate) - [select for diffs]
Modified Fri Apr 25 15:14:47 2008 UTC (17 years ago) by gezelter
File length: 26932 byte(s)
Diff to previous 1136 
A bunch of minor changes to make MPI compilation faster than
the double compilation we do now...
Revision 1136 - (view) (annotate) - [select for diffs]
Modified Sat May 26 17:53:52 2007 UTC (17 years, 11 months ago) by chuckv
File length: 26930 byte(s)
Diff to previous 1051 
Removed debug message from simcreator.
Revision 1051 - (view) (annotate) - [select for diffs]
Modified Mon Sep 25 22:08:33 2006 UTC (18 years, 7 months ago) by gezelter
File length: 26992 byte(s)
Diff to previous 1025 
fixing bond order parameter code
Revision 1025 - (view) (annotate) - [select for diffs]
Modified Wed Aug 30 20:33:44 2006 UTC (18 years, 8 months ago) by gezelter
File length: 26930 byte(s)
Diff to previous 1024 
fixed some bugs in DumpWriter, eliminated some extra printing of
debugging information
Revision 1024 - (view) (annotate) - [select for diffs]
Modified Wed Aug 30 18:42:29 2006 UTC (18 years, 8 months ago) by tim
File length: 27096 byte(s)
Diff to previous 963 
Massive changes preparing for release of OOPSE-4: The main difference
is that the new MD file format (.md, .dump, .eor) now contains meta-data
information along with the configuration information.
Revision 963 - (view) (annotate) - [select for diffs]
Modified Wed May 17 21:51:42 2006 UTC (18 years, 11 months ago) by tim
File length: 23341 byte(s)
Diff to previous 945 
Adding single precision capabilities to c++ side
Revision 945 - (view) (annotate) - [select for diffs]
Modified Tue Apr 25 02:09:01 2006 UTC (19 years ago) by gezelter
File length: 23327 byte(s)
Diff to previous 845 
Adding spherical boundary conditions to LD integrator
Revision 845 - (view) (annotate) - [select for diffs]
Modified Wed Jan 11 19:01:20 2006 UTC (19 years, 3 months ago) by tim
File length: 23292 byte(s)
Diff to previous 832 
instead of printing to std::cout, throwing an exception when error is found.
Revision 832 - (view) (annotate) - [select for diffs]
Modified Fri Dec 30 15:32:55 2005 UTC (19 years, 4 months ago) by tim
File length: 21979 byte(s)
Diff to previous 823 
In order to compile MPI version, we need to cast const char* to void* for stringstream.str();
Previous Makefile use bjects of single version to make the MPI library;
Revision 823 - (view) (annotate) - [select for diffs]
Modified Thu Dec 29 16:03:11 2005 UTC (19 years, 4 months ago) by chuckv
File length: 21940 byte(s)
Diff to previous 816 
Fixed issue with symbol naming and added call to set force options in SimCreator.
Revision 816 - (view) (annotate) - [select for diffs]
Modified Fri Dec 16 18:26:41 2005 UTC (19 years, 4 months ago) by tim
File length: 21915 byte(s)
Diff to previous 770 
the standard library came with SUN compiler does not have a conforming std::use_facet, define a macro
to handle it. Adding exception handling to SimCreator.
Revision 770 - (view) (annotate) - [select for diffs]
Modified Fri Dec 2 15:38:03 2005 UTC (19 years, 5 months ago) by tim
File length: 19946 byte(s)
Diff to previous 749 
End of the Link --> List
Return of the Oject-Oriented
replace yacc/lex parser with antlr parser
Revision 749 - (view) (annotate) - [select for diffs]
Modified Wed Nov 16 23:10:02 2005 UTC (19 years, 5 months ago) by tim
File length: 19974 byte(s)
Diff to previous 665 
OptionSectionParser get compiled
Revision 665 - (view) (annotate) - [select for diffs]
Modified Thu Oct 13 22:26:47 2005 UTC (19 years, 6 months ago) by tim
File length: 19973 byte(s)
Diff to previous 514 
rewrite Globals
Revision 514 - (view) (annotate) - [select for diffs]
Modified Thu Apr 21 14:12:19 2005 UTC (20 years ago) by chrisfen
File length: 19987 byte(s)
Diff to previous 490 
Shapes is limping along with a array bounds overwrite (I think...). At least the parser loads the forcefield fine...
Revision 490 - (view) (annotate) - [select for diffs]
Modified Wed Apr 13 18:41:17 2005 UTC (20 years ago) by tim
File length: 20004 byte(s)
Diff to previous 436 
more memory leak are fixed
Revision 436 - (view) (annotate) - [select for diffs]
Modified Fri Mar 11 17:50:11 2005 UTC (20 years, 1 month ago) by tim
File length: 20123 byte(s)
Diff to previous 417 
fix a typo in MultipoleAtomTypesSectionParser
Revision 417 - (view) (annotate) - [select for diffs]
Modified Thu Mar 10 15:10:24 2005 UTC (20 years, 1 month ago) by chrisfen
File length: 20267 byte(s)
Diff to previous 403 
First commit of the new restraints code
Revision 403 - (view) (annotate) - [select for diffs]
Modified Tue Mar 8 21:06:49 2005 UTC (20 years, 1 month ago) by gezelter
File length: 19491 byte(s)
Diff to previous 397 
Using OOPSE_itoa and checking a NULL left over from the LinkedList days
Revision 397 - (view) (annotate) - [select for diffs]
Modified Fri Mar 4 15:29:03 2005 UTC (20 years, 2 months ago) by gezelter
File length: 20766 byte(s)
Diff to previous 393 
SPRNG eradication project
Revision 393 - (view) (annotate) - [select for diffs]
Modified Wed Mar 2 16:28:20 2005 UTC (20 years, 2 months ago) by tim
File length: 20788 byte(s)
Diff to previous 392 
info_ in Velocitizer is not initialized which causes a seg fault
Revision 392 - (view) (annotate) - [select for diffs]
Modified Wed Mar 2 15:36:14 2005 UTC (20 years, 2 months ago) by tim
File length: 20741 byte(s)
Diff to previous 388 
remove default parameter from MersenneTwister.hpp which causes all kinds of trouble.
Refactory random number generator
Revision 388 - (view) (annotate) - [select for diffs]
Modified Tue Mar 1 23:02:33 2005 UTC (20 years, 2 months ago) by tim
File length: 20729 byte(s)
Diff to previous 384 
replace SPRNG by MTRand
Revision 384 - (view) (annotate) - [select for diffs]
Modified Tue Mar 1 19:11:47 2005 UTC (20 years, 2 months ago) by tim
File length: 20696 byte(s)
Diff to previous 381 
adding OOPSERandNumGen
Revision 381 - (view) (annotate) - [select for diffs]
Modified Tue Mar 1 14:45:45 2005 UTC (20 years, 2 months ago) by tim
File length: 21567 byte(s)
Diff to previous 297 
adding MersenneTwister random number generator
Revision 297 - (view) (annotate) - [select for diffs]
Modified Mon Feb 7 19:14:26 2005 UTC (20 years, 2 months ago) by tim
File length: 20891 byte(s)
Diff to previous 285 
fix a bug in determing the global index for rigidbodies
Revision 285 - (view) (annotate) - [select for diffs]
Modified Fri Feb 4 05:26:30 2005 UTC (20 years, 2 months ago) by tim
File length: 20890 byte(s)
Diff to previous 273 
remove some useless files
Revision 273 - (view) (annotate) - [select for diffs]
Modified Tue Jan 25 17:45:23 2005 UTC (20 years, 3 months ago) by tim
File length: 20788 byte(s)
Diff to previous 246 
(1) complete section parser's error message
(2) add GhostTorsion
(3) accumulate inertial tensor from the directional atoms before calculate rigidbody's inertial tensor
Revision 246 - (view) (annotate) - [select for diffs]
Added Wed Jan 12 22:41:40 2005 UTC (20 years, 3 months ago) by gezelter
File length: 20659 byte(s) 
merging new_design branch into OOPSE-2.0

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