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

Revision 1341 - (view) (annotate) - [select for diffs]
Modified Fri May 8 19:47:05 2009 UTC (16 years ago) by skuang
File length: 9593 byte(s)
Diff to previous 1328 , to selected 246

Bug fixes and sanity checks for RNEMD (nBins should be even), check to make
sure we aren't selecting inappropriate numbers of integrable Objects

Revision 1328 - (view) (annotate) - [select for diffs]
Modified Fri Mar 13 20:26:32 2009 UTC (16 years, 2 months ago) by gezelter
File length: 9531 byte(s)
Diff to previous 1313 , to selected 246

adding support for RNEMD

Revision 1313 - (view) (annotate) - [select for diffs]
Modified Wed Oct 22 20:01:49 2008 UTC (16 years, 7 months ago) by gezelter
File length: 9385 byte(s)
Diff to previous 1291 , to selected 246

General bug-fixes and other changes to make particle pots work with
the Helfand Energy correlation function

Revision 1291 - (view) (annotate) - [select for diffs]
Modified Thu Sep 11 19:40:59 2008 UTC (16 years, 8 months ago) by gezelter
File length: 9227 byte(s)
Diff to previous 1275 , to selected 246

Added some logic to print out a special pair distance as a column in
the stat file.  To use this feature, use taggedAtomPair = "0, 10" and
printTaggedPairDistance = "true" in the md file.  Then, the distance
between integrableObjects 0 and 10 will be computed and printed in
the stat file on each statWrite.

Revision 1275 - (view) (annotate) - [select for diffs]
Modified Fri Jul 4 20:54:29 2008 UTC (16 years, 10 months ago) by cli2
File length: 9004 byte(s)
Diff to previous 1153 , to selected 246

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

Revision 1153 - (view) (annotate) - [select for diffs]
Modified Mon Jul 9 21:03:53 2007 UTC (17 years, 10 months ago) by chuckv
File length: 8999 byte(s)
Diff to previous 1126 , to selected 246

Changes for MnM forcefield.

Revision 1126 - (view) (annotate) - [select for diffs]
Modified Fri Apr 6 21:53:43 2007 UTC (18 years, 1 month ago) by gezelter
File length: 8823 byte(s)
Diff to previous 998 , to selected 246

Massive update to do virials (both atomic and cutoff-group) correctly.
The rigid body constraint contributions had been missing and this was
masked by the use of cutoff groups...

Revision 998 - (view) (annotate) - [select for diffs]
Modified Mon Jul 3 13:18:43 2006 UTC (18 years, 10 months ago) by chrisfen
File length: 7602 byte(s)
Diff to previous 681 , to selected 246

Added simulation box dipole moment accumulation for the purposes of calculating dielectric constants

Revision 681 - (view) (annotate) - [select for diffs]
Modified Mon Oct 17 23:13:44 2005 UTC (19 years, 7 months ago) by tim
File length: 7062 byte(s)
Diff to previous 555 , to selected 246

Customized StatWriter is working

Revision 555 - (view) (annotate) - [select for diffs]
Modified Mon May 30 14:01:52 2005 UTC (20 years ago) by chuckv
File length: 4816 byte(s)
Diff to previous 541 , to selected 246

Added method to remove system angular momentum to velocitizer and added method to calculate system angular momentum to siminfo.

Revision 541 - (view) (annotate) - [select for diffs]
Modified Sun May 22 21:05:15 2005 UTC (20 years ago) by tim
File length: 4822 byte(s)
Diff to previous 507 , to selected 246

adding keyword printPressureTensor

Revision 507 - (view) (annotate) - [select for diffs]
Modified Fri Apr 15 22:04:00 2005 UTC (20 years, 1 month ago) by gezelter
File length: 4462 byte(s)
Diff to previous 246

xemacs has been drafted to perform our indentation services

Revision 246 - (view) (annotate) - [selected]
Added Wed Jan 12 22:41:40 2005 UTC (20 years, 4 months ago) by gezelter
File length: 4460 byte(s)

merging new_design branch into OOPSE-2.0

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