[ViewVC] Log of: OpenMD/trunk/src/types/MoleculeStamp.cpp

Revision 2071 - (view) (annotate) - [select for diffs]
Modified Sat Mar 7 21:41:51 2015 UTC (10 years, 10 months ago) by gezelter
File length: 36215 byte(s)
Diff to previous 2046

Reducing the number of warnings when using g++ to compile.

Revision 2046 - (view) (annotate) - [select for diffs]
Modified Tue Dec 2 22:11:04 2014 UTC (11 years, 1 month ago) by gezelter
File length: 36033 byte(s)
Diff to previous 1979

Fixed some broken comments for use with Doxygen.
Made changes to allow topology-based force-field overrides in include files.
Fixed a calculation of box quadrupole moments for molecules with point dipoles.

Revision 1979 - (view) (annotate) - [select for diffs]
Modified Sat Apr 5 20:56:01 2014 UTC (11 years, 9 months ago) by gezelter
File length: 36033 byte(s)
Diff to previous 1906

* Changed the stdDev printouts in RNEMD stats to the 95% confidence intervals
* Added the ability to specify non-bonded constraints in a molecule
* Added the ability to do selection offsets in the pAngle staticProps module

Revision 1906 - (view) (annotate) - [select for diffs]
Modified Thu Jul 18 13:28:17 2013 UTC (12 years, 6 months ago) by gezelter
File length: 33454 byte(s)
Diff to previous 1904

Fixed a bend issue for James

Revision 1904 - (view) (annotate) - [select for diffs]
Modified Tue Jul 16 19:29:52 2013 UTC (12 years, 6 months ago) by gezelter
File length: 33472 byte(s)
Diff to previous 1901

Use pre-set satellites if they are already there....

Revision 1901 - (view) (annotate) - [select for diffs]
Modified Mon Jul 15 16:03:14 2013 UTC (12 years, 6 months ago) by gezelter
File length: 33124 byte(s)
Diff to previous 1879

Test for James

Revision 1879 - (view) (annotate) - [select for diffs]
Modified Sun Jun 16 15:15:42 2013 UTC (12 years, 7 months ago) by gezelter
File length: 33092 byte(s)
Diff to previous 1793

MERGE OpenMD development 1783:1878 into trunk

Revision 1793 - (view) (annotate) - [select for diffs]
Modified Fri Aug 31 21:16:10 2012 UTC (13 years, 5 months ago) by gezelter
File length: 33073 byte(s)
Diff to previous 1792

Cleaning up some warning messages on linux

Revision 1792 - (view) (annotate) - [select for diffs]
Modified Fri Aug 31 17:29:35 2012 UTC (13 years, 5 months ago) by gezelter
File length: 33073 byte(s)
Diff to previous 1782

Fixed some compilation warnings on the Linux side of things.

Revision 1782 - (view) (annotate) - [select for diffs]
Modified Wed Aug 22 02:28:28 2012 UTC (13 years, 5 months ago) by gezelter
File length: 33068 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 (15 years, 8 months ago) by gezelter
File length: 32324 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 (16 years, 2 months ago) by gezelter
File length: 32324 byte(s)
Diff to previous 1277

Almost all of the changes necessary to create OpenMD out of our old
project (OOPSE-4)

Revision 1277 - (view) (annotate) - [select for diffs]
Modified Mon Jul 14 12:35:58 2008 UTC (17 years, 6 months ago) by gezelter
File length: 32252 byte(s)
Diff to previous 1275

Changes for implementing Amber force field:  Added Inversions and
worked on BaseAtomTypes so that they'd function with the fortran side.

Revision 1275 - (view) (annotate) - [select for diffs]
Modified Fri Jul 4 20:54:29 2008 UTC (17 years, 6 months ago) by cli2
File length: 30401 byte(s)
Diff to previous 1171

Changes required for Inversions and Base Atom types.  This will
break OOPSE badly for a few days or so...

Revision 1171 - (view) (annotate) - [select for diffs]
Modified Fri Jul 13 18:10:52 2007 UTC (18 years, 6 months ago) by gezelter
File length: 25447 byte(s)
Diff to previous 845

Just some formatting fixes

Revision 845 - (view) (annotate) - [select for diffs]
Modified Wed Jan 11 19:01:20 2006 UTC (20 years ago) by tim
File length: 24077 byte(s)
Diff to previous 844

instead of printing to std::cout, throwing an exception when error is found.

Revision 844 - (view) (annotate) - [select for diffs]
Modified Wed Jan 11 18:41:01 2006 UTC (20 years ago) by gezelter
File length: 21928 byte(s)
Diff to previous 816

Fixed a spelling error

Revision 816 - (view) (annotate) - [select for diffs]
Modified Fri Dec 16 18:26:41 2005 UTC (20 years, 1 month ago) by tim
File length: 21920 byte(s)
Diff to previous 808

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 808 - (view) (annotate) - [select for diffs]
Modified Sat Dec 10 16:54:40 2005 UTC (20 years, 1 month ago) by tim
File length: 21544 byte(s)
Diff to previous 794

fixed compilation problem for icc7

Revision 794 - (view) (annotate) - [select for diffs]
Modified Tue Dec 6 21:01:08 2005 UTC (20 years, 1 month ago) by tim
File length: 22401 byte(s)
Diff to previous 786

Fixed a bug in checkTorsion

Revision 786 - (view) (annotate) - [select for diffs]
Modified Mon Dec 5 19:10:58 2005 UTC (20 years, 1 month ago) by tim
File length: 22398 byte(s)
Diff to previous 784

reformat error message

Revision 784 - (view) (annotate) - [select for diffs]
Modified Mon Dec 5 18:23:30 2005 UTC (20 years, 1 month ago) by tim
File length: 21544 byte(s)
Diff to previous 770

adding more checking for topology

Revision 770 - (view) (annotate) - [select for diffs]
Modified Fri Dec 2 15:38:03 2005 UTC (20 years, 2 months ago) by tim
File length: 12467 byte(s)
Diff to previous 507

End of the Link --> List
Return of the Oject-Oriented
replace yacc/lex parser with antlr parser

Revision 507 - (view) (annotate) - [select for diffs]
Modified Fri Apr 15 22:04:00 2005 UTC (20 years, 9 months ago) by gezelter
File length: 16010 byte(s)
Diff to previous 246

xemacs has been drafted to perform our indentation services

Revision 246 - (view) (annotate) - [select for diffs]
Modified Wed Jan 12 22:41:40 2005 UTC (21 years ago) by gezelter
File length: 16013 byte(s)
Diff to previous 3

merging new_design branch into OOPSE-2.0

Revision 3 - (view) (annotate) - [select for diffs]
Modified Fri Sep 24 16:27:58 2004 UTC (21 years, 4 months ago) by tim
File length: 13909 byte(s)
Diff to previous 2

change the #include in source files

Revision 2 - (view) (annotate) - [select for diffs]
Added Fri Sep 24 04:16:43 2004 UTC (21 years, 4 months ago) by gezelter
File length: 13903 byte(s)

Import of OOPSE v. 2.0

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