[ViewVC] Log of: OpenMD/trunk/src/brains/MoleculeCreator.cpp

Revision 2071 - (view) (annotate) - [select for diffs]
Modified Sat Mar 7 21:41:51 2015 UTC (10 years, 1 month ago) by gezelter
File length: 25908 byte(s)
Diff to previous 2046

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

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Modified Tue Dec 2 22:11:04 2014 UTC (10 years, 4 months ago) by gezelter
File length: 25966 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 ago) by gezelter
File length: 22148 byte(s)
Diff to previous 1953

* 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 1953 - (view) (annotate) - [select for diffs]
Modified Thu Dec 5 18:19:26 2013 UTC (11 years, 4 months ago) by gezelter
File length: 20806 byte(s)
Diff to previous 1908

Rewrote much of selection module, added a bond correlation function

Revision 1908 - (view) (annotate) - [select for diffs]
Modified Fri Jul 19 21:25:45 2013 UTC (11 years, 9 months ago) by gezelter
File length: 18211 byte(s)
Diff to previous 1879

Added infrastructure for region-constrained fluctuating charges.

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: 18153 byte(s)
Diff to previous 1782

MERGE OpenMD development 1783:1878 into trunk

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Modified Wed Aug 22 02:28:28 2012 UTC (12 years, 8 months ago) by gezelter
File length: 18169 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: 17567 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: 17567 byte(s)
Diff to previous 1290

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

Revision 1290 - (view) (annotate) - [select for diffs]
Modified Wed Sep 10 19:51:45 2008 UTC (16 years, 7 months ago) by cli2
File length: 17523 byte(s)
Diff to previous 1277

Inversion fixes and amber mostly working

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: 17524 byte(s)
Diff to previous 809

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

Revision 809 - (view) (annotate) - [select for diffs]
Modified Mon Dec 12 19:32:50 2005 UTC (19 years, 4 months ago) by gezelter
File length: 14931 byte(s)
Diff to previous 770

made some minor changes to allow compilation with the portland group
compilers

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: 14911 byte(s)
Diff to previous 647

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

Revision 647 - (view) (annotate) - [select for diffs]
Modified Wed Oct 5 19:34:01 2005 UTC (19 years, 6 months ago) by tim
File length: 15341 byte(s)
Diff to previous 507

fix a bug in creating cutoffGroup. When
cutoffGroup is turned off, there is a mismatch between group and
center of mass array

Revision 507 - (view) (annotate) - [select for diffs]
Modified Fri Apr 15 22:04:00 2005 UTC (20 years ago) by gezelter
File length: 16073 byte(s)
Diff to previous 403

xemacs has been drafted to perform our indentation services

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: 17498 byte(s)
Diff to previous 292

Using OOPSE_itoa and checking a NULL left over from the LinkedList days

Revision 292 - (view) (annotate) - [select for diffs]
Modified Fri Feb 4 22:44:15 2005 UTC (20 years, 2 months ago) by tim
File length: 17595 byte(s)
Diff to previous 273

adding SelectionManager into SimInfo

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: 17465 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: 16413 byte(s)

merging new_design branch into OOPSE-2.0

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