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

Revision 2022 - (view) (annotate) - [select for diffs]
Modified Fri Sep 26 22:22:28 2014 UTC (10 years, 7 months ago) by gezelter
File length: 4490 byte(s)
Diff to previous 1925

Added support for accumulateBoxQuadrupole flag

Revision 1925 - (view) (annotate) - [select for diffs]
Modified Wed Aug 7 15:24:16 2013 UTC (11 years, 8 months ago) by gezelter
File length: 4465 byte(s)
Diff to previous 1879

More ewald fixes, reporting reciprocal potential in stats.

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: 4431 byte(s)
Diff to previous 1791

MERGE OpenMD development 1783:1878 into trunk

Revision 1791 - (view) (annotate) - [select for diffs]
Modified Fri Aug 31 16:48:50 2012 UTC (12 years, 8 months ago) by gezelter
File length: 4353 byte(s)
Diff to previous 1782

switched to a base accumulator to make the hidden function warnings
from the intel compiler go away.

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: 4349 byte(s)
Diff to previous 1638

MERGE OpenMD development branch 1465:1781 into trunk

Revision 1638 - (view) (annotate) - [select for diffs]
Modified Fri Sep 23 20:52:24 2011 UTC (13 years, 7 months ago) by chuckv
File length: 4567 byte(s)
Diff to previous 1442

Added support to print Thermal Helfand Moment in the stat file.

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: 4474 byte(s)
Diff to previous 1402

Adding property set to svn entries

Revision 1402 - (view) (annotate) - [select for diffs]
Modified Fri Jan 8 17:15:27 2010 UTC (15 years, 3 months ago) by chuckv
File length: 4474 byte(s)
Diff to previous 1390

Added preliminary code for Alpha Hull calculation using qhull.
Added preliminary support to SMIPD to support Alpha Hull.
Alpha Hull does not yet add the correct things to triangle to be returned to SMPID. 
Preliminary changes for shadow hamiltonian integrator.
Chages to md files so they will work in openMD.

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: 4453 byte(s)
Diff to previous 1369

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

Revision 1369 - (view) (annotate) - [select for diffs]
Modified Mon Oct 19 13:40:11 2009 UTC (15 years, 6 months ago) by skuang
File length: 4410 byte(s)
Diff to previous 1328

RNEMD temperature and exchange reporting

Revision 1328 - (view) (annotate) - [select for diffs]
Modified Fri Mar 13 20:26:32 2009 UTC (16 years, 1 month ago) by gezelter
File length: 4406 byte(s)
Diff to previous 1291

adding support for RNEMD

Revision 1291 - (view) (annotate) - [select for diffs]
Modified Thu Sep 11 19:40:59 2008 UTC (16 years, 7 months ago) by gezelter
File length: 4382 byte(s)
Diff to previous 1275

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, 9 months ago) by cli2
File length: 4348 byte(s)
Diff to previous 1153

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, 9 months ago) by chuckv
File length: 4347 byte(s)
Diff to previous 1126

Changes for MnM forcefield.

Revision 1126 - (view) (annotate) - [select for diffs]
Modified Fri Apr 6 21:53:43 2007 UTC (18 years ago) by gezelter
File length: 4318 byte(s)
Diff to previous 998

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: 4161 byte(s)
Diff to previous 963

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

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: 4101 byte(s)
Diff to previous 681

Adding single precision capabilities to c++ side

Revision 681 - (view) (annotate) - [select for diffs]
Modified Mon Oct 17 23:13:44 2005 UTC (19 years, 6 months ago) by tim
File length: 4095 byte(s)
Diff to previous 555

Customized StatWriter is working

Revision 555 - (view) (annotate) - [select for diffs]
Modified Mon May 30 14:01:52 2005 UTC (19 years, 11 months ago) by chuckv
File length: 3981 byte(s)
Diff to previous 541

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 (19 years, 11 months ago) by tim
File length: 3985 byte(s)
Diff to previous 507

adding keyword printPressureTensor

Revision 507 - (view) (annotate) - [select for diffs]
Modified Fri Apr 15 22:04:00 2005 UTC (20 years ago) by gezelter
File length: 3904 byte(s)
Diff to previous 246

xemacs has been drafted to perform our indentation services

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: 4182 byte(s)

merging new_design branch into OOPSE-2.0

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