Modified SelectionEvalutator to handle positional information for molecules
based on the center of mass.

Revision 1953 - (view) (annotate) - [select for diffs]
Modified Thu Dec 5 18:19:26 2013 UTC (11 years, 10 months ago) by gezelter
File length: 7759 byte(s)
Diff to previous 1903

Rewrote much of selection module, added a bond correlation function

Test to see if we can eliminate a bug in MPI runs involving RNEMD.

Revision 1879 - (view) (annotate) - [select for diffs]
Modified Sun Jun 16 15:15:42 2013 UTC (12 years, 4 months ago) by gezelter
File length: 7296 byte(s)
Diff to previous 1816

MERGE OpenMD development 1783:1878 into trunk

Updated selections to be frame-addressable (to support selection correlation
function).  

Revision 1801 - (view) (annotate) - [select for diffs]
Modified Mon Oct 1 18:21:15 2012 UTC (13 years, 1 month ago) by gezelter
File length: 6699 byte(s)
Diff to previous 1782

Some parallel fixes for "select all" selection scripts.  The distance finder
selection, e.g. "select within(4.0, Au)", still needs work, however.

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, 5 months ago) by gezelter
File length: 6589 byte(s)
Diff to previous 1412

Adding property set to svn entries

Adding a hull finder to the selection syntax

Revision 1390 - (view) (annotate) - [select for diffs]
Modified Wed Nov 25 20:02:06 2009 UTC (15 years, 11 months ago) by gezelter
File length: 6500 byte(s)
Diff to previous 1364

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

Bug fixes in the SelectionEvaluator and SelectionCompiler
Added print option in Restraints

Revision 963 - (view) (annotate) - [select for diffs]
Modified Wed May 17 21:51:42 2006 UTC (19 years, 5 months ago) by tim
File length: 6325 byte(s)
Diff to previous 770

Adding single precision capabilities to c++ side

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, 6 months ago) by gezelter
File length: 6254 byte(s)
Diff to previous 432

xemacs has been drafted to perform our indentation services

clean up SimInfo; modify the images of SelectionExpression.html

Revision 413 - (view) (annotate) - [select for diffs]
Modified Wed Mar 9 17:30:29 2005 UTC (20 years, 7 months ago) by tim
File length: 6615 byte(s)
Diff to previous 350

adding IndexFinder which is used to select the molecules; Seperate ElectrostaticAtomTypesSectionParser into
ChargeAtomTypesSectionParser and MultipoleAtomTypesSectionParser;remove print dipole option from Dump2XYZ;

replace std::make_pair by VariablesType::value_type to make Sun Compiler happy

Revision 301 - (view) (annotate) - [select for diffs]
Modified Mon Feb 7 20:39:36 2005 UTC (20 years, 8 months ago) by chrisfen
File length: 6958 byte(s)
Diff to previous 295

selection librarys added

selection library is working

Revision 288 - (view) (annotate) - [select for diffs]
Modified Fri Feb 4 22:39:26 2005 UTC (20 years, 8 months ago) by tim
File length: 6463 byte(s)
Diff to previous 283

half of the selection utility is working need to debug within keyword and atomproperty keyword

more work in selection library

Revision 282 - (view) (annotate) - [select for diffs]
Modified Thu Feb 3 14:04:59 2005 UTC (20 years, 9 months ago) by tim
File length: 5374 byte(s)
Diff to previous 281

selection in progress

selection library in progress, except SelectionEvaluator, other files are compiled

Revision 278 - (view) (annotate) - [select for diffs]
Modified Tue Feb 1 22:49:23 2005 UTC (20 years, 9 months ago) by tim
File length: 4989 byte(s)
Diff to previous 277

Selection in progress

adding selection library