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root/OpenMD/branches/development/src/integrators/Integrator.cpp
Revision 1764 - (view) (annotate) - [select for diffs]
Modified Tue Jul 3 18:32:27 2012 UTC (12 years, 9 months ago) by gezelter
File length: 5656 byte(s)
Diff to previous 1760 
Refactored Snapshot and Stats to use the Accumulator classes.  Collected
a number of methods into Thermo that belonged there.
Revision 1760 - (view) (annotate) - [select for diffs]
Modified Thu Jun 21 19:26:46 2012 UTC (12 years, 10 months ago) by gezelter
File length: 5680 byte(s)
Diff to previous 1758 
Some bugfixes (CholeskyDecomposition), more work on fluctuating charges,
migrating stats stuff into frameData
Revision 1758 - (view) (annotate) - [select for diffs]
Modified Wed Jun 20 13:55:52 2012 UTC (12 years, 10 months ago) by gezelter
File length: 5682 byte(s)
Diff to previous 1755 
Fixed a strange bug where setting tempSet to false would still require a targetTemp
Revision 1755 - (view) (annotate) - [select for diffs]
Modified Thu Jun 14 01:58:35 2012 UTC (12 years, 10 months ago) by gezelter
File length: 5591 byte(s)
Diff to previous 1754 
general bugfixes
Revision 1754 - (view) (annotate) - [select for diffs]
Modified Wed Jun 13 14:45:59 2012 UTC (12 years, 10 months ago) by jmichalk
File length: 5592 byte(s)
Diff to previous 1738 
Removed a line in Integrator.cpp where the forceMan_ was being initialized too early. Additionally, added a dummy value for rCut_ in ForceManager.cpp::setupCutoffs. JRM
Revision 1738 - (view) (annotate) - [select for diffs]
Modified Tue Jun 5 17:58:01 2012 UTC (12 years, 10 months ago) by gezelter
File length: 5590 byte(s)
Diff to previous 1737 
added a forceman to the flucq propagator
Revision 1737 - (view) (annotate) - [select for diffs]
Modified Tue Jun 5 17:54:42 2012 UTC (12 years, 10 months ago) by jmichalk
File length: 5579 byte(s)
Diff to previous 1731 
Mostly whitespace
Revision 1731 - (view) (annotate) - [select for diffs]
Modified Thu May 31 12:25:30 2012 UTC (12 years, 11 months ago) by gezelter
File length: 5526 byte(s)
Diff to previous 1715 
Reorganized source directories, added RNEMD and flucQ blocks for
options parsing.
Revision 1715 - (view) (annotate) - [select for diffs]
Modified Tue May 22 21:55:31 2012 UTC (12 years, 11 months ago) by gezelter
File length: 5434 byte(s)
Diff to previous 1665 
Adding more support structure for Fluctuating Charges.
Revision 1665 - (view) (annotate) - [select for diffs]
Modified Tue Nov 22 20:38:56 2011 UTC (13 years, 5 months ago) by gezelter
File length: 5164 byte(s)
Diff to previous 1470 
updated copyright notices
Revision 1470 - (view) (annotate) - [select for diffs]
Modified Mon Jul 19 18:48:23 2010 UTC (14 years, 9 months ago) by gezelter
File length: 5098 byte(s)
Diff to previous 1469 
builds
Revision 1469 - (view) (annotate) - [select for diffs]
Modified Mon Jul 19 14:07:59 2010 UTC (14 years, 9 months ago) by gezelter
File length: 5148 byte(s)
Diff to previous 1465 
attempts at c++->fortran linkage.  Still busticated.
Revision 1465 - (view) (annotate) - [select for diffs]
Modified Fri Jul 9 23:08:25 2010 UTC (14 years, 9 months ago) by chuckv
File length: 5096 byte(s)
Diff to previous 1442 
Creating busticated version of OpenMD
Revision 1442 - (view) (annotate) - [select for diffs]
Modified Mon May 10 17:28:26 2010 UTC (14 years, 11 months ago) by gezelter
Original Path: trunk/src/integrators/Integrator.cpp
File length: 5096 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
Original Path: trunk/src/integrators/Integrator.cpp
File length: 5096 byte(s)
Diff to previous 1368 
Almost all of the changes necessary to create OpenMD out of our old
project (OOPSE-4)
Revision 1368 - (view) (annotate) - [select for diffs]
Modified Mon Oct 19 13:39:04 2009 UTC (15 years, 6 months ago) by skuang
Original Path: trunk/src/integrators/Integrator.cpp
File length: 5054 byte(s)
Diff to previous 1343 
added RNEMD scaling
Revision 1343 - (view) (annotate) - [select for diffs]
Modified Mon May 11 13:14:12 2009 UTC (15 years, 11 months ago) by gezelter
Original Path: trunk/src/integrators/Integrator.cpp
File length: 5042 byte(s)
Diff to previous 1330 
only create RNEMD object if we need it.
Revision 1330 - (view) (annotate) - [select for diffs]
Modified Thu Mar 19 21:03:36 2009 UTC (16 years, 1 month ago) by skuang
Original Path: trunk/src/integrators/Integrator.cpp
File length: 5043 byte(s)
Diff to previous 1329 
Added handlers to Integrator to call RNEMD at the right times.  Added initialization
to RNEMD to make sure values from the MD file are available.
Revision 1329 - (view) (annotate) - [select for diffs]
Modified Sat Mar 14 01:23:53 2009 UTC (16 years, 1 month ago) by gezelter
Original Path: trunk/src/integrators/Integrator.cpp
File length: 4851 byte(s)
Diff to previous 993 
Adding RNEMD
Revision 993 - (view) (annotate) - [select for diffs]
Modified Thu Jun 22 15:21:01 2006 UTC (18 years, 10 months ago) by chrisfen
Original Path: trunk/src/integrators/Integrator.cpp
File length: 4646 byte(s)
Diff to previous 665 
MPI thermodynamic integration works now.
Revision 665 - (view) (annotate) - [select for diffs]
Modified Thu Oct 13 22:26:47 2005 UTC (19 years, 6 months ago) by tim
Original Path: trunk/src/integrators/Integrator.cpp
File length: 4921 byte(s)
Diff to previous 547 
rewrite Globals
Revision 547 - (view) (annotate) - [select for diffs]
Modified Sun May 29 00:09:13 2005 UTC (19 years, 11 months ago) by tim
Original Path: trunk/src/integrators/Integrator.cpp
File length: 4919 byte(s)
Diff to previous 546 
dding resetIntegrator
Revision 546 - (view) (annotate) - [select for diffs]
Modified Sun May 29 00:06:14 2005 UTC (19 years, 11 months ago) by tim
Original Path: trunk/src/integrators/Integrator.cpp
File length: 4918 byte(s)
Diff to previous 507 
adding resetIntegrator
Revision 507 - (view) (annotate) - [select for diffs]
Modified Fri Apr 15 22:04:00 2005 UTC (20 years ago) by gezelter
Original Path: trunk/src/integrators/Integrator.cpp
File length: 4778 byte(s)
Diff to previous 441 
xemacs has been drafted to perform our indentation services
Revision 441 - (view) (annotate) - [select for diffs]
Modified Tue Mar 15 14:21:31 2005 UTC (20 years, 1 month ago) by gezelter
Original Path: trunk/src/integrators/Integrator.cpp
File length: 4876 byte(s)
Diff to previous 417 
VelocityVerletIntegrator already deletes and Nullifies restWriter,
so Integrator shouldn't do it.
Revision 417 - (view) (annotate) - [select for diffs]
Modified Thu Mar 10 15:10:24 2005 UTC (20 years, 1 month ago) by chrisfen
Original Path: trunk/src/integrators/Integrator.cpp
File length: 4899 byte(s)
Diff to previous 326 
First commit of the new restraints code
Revision 326 - (view) (annotate) - [select for diffs]
Modified Sun Feb 13 20:05:42 2005 UTC (20 years, 2 months ago) by tim
Original Path: trunk/src/integrators/Integrator.cpp
File length: 4587 byte(s)
Diff to previous 324 
maximum length defaults to the cutoff radius
Revision 324 - (view) (annotate) - [select for diffs]
Modified Sun Feb 13 19:10:25 2005 UTC (20 years, 2 months ago) by tim
Original Path: trunk/src/integrators/Integrator.cpp
File length: 4430 byte(s)
Diff to previous 276 
dynamicProps get built
Revision 276 - (view) (annotate) - [select for diffs]
Modified Wed Jan 26 15:26:47 2005 UTC (20 years, 3 months ago) by tim
Original Path: trunk/src/integrators/Integrator.cpp
File length: 4469 byte(s)
Diff to previous 246 
forget to add eorWriter
Revision 246 - (view) (annotate) - [select for diffs]
Modified Wed Jan 12 22:41:40 2005 UTC (20 years, 3 months ago) by gezelter
Original Path: trunk/src/integrators/Integrator.cpp
File length: 4430 byte(s)
Diff to previous 224 
merging new_design branch into OOPSE-2.0
Revision 224 - (view) (annotate) - [select for diffs]
Modified Wed Nov 24 18:06:14 2004 UTC (20 years, 5 months ago) by chrisfen
Original Path: trunk/src/integrators/Integrator.cpp
File length: 19674 byte(s)
Diff to previous 221 
improved restraints
Revision 221 - (view) (annotate) - [select for diffs]
Modified Tue Nov 23 22:48:31 2004 UTC (20 years, 5 months ago) by chrisfen
Original Path: trunk/src/integrators/Integrator.cpp
File length: 19614 byte(s)
Diff to previous 214 
Improvements to restraints
Revision 214 - (view) (annotate) - [select for diffs]
Modified Thu Nov 11 21:47:05 2004 UTC (20 years, 5 months ago) by chrisfen
Original Path: trunk/src/integrators/Integrator.cpp
File length: 18907 byte(s)
Diff to previous 204 
Commented out some write statements
Revision 204 - (view) (annotate) - [select for diffs]
Modified Thu Nov 4 16:20:55 2004 UTC (20 years, 5 months ago) by gezelter
Original Path: trunk/src/integrators/Integrator.cpp
File length: 18893 byte(s)
Diff to previous 3 
Don't remember what I did
Revision 3 - (view) (annotate) - [select for diffs]
Modified Fri Sep 24 16:27:58 2004 UTC (20 years, 7 months ago) by tim
Original Path: trunk/src/integrators/Integrator.cpp
File length: 18737 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 (20 years, 7 months ago) by gezelter
Original Path: trunk/src/integrators/Integrator.cpp
File length: 18702 byte(s) 
Import of OOPSE v. 2.0

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