Revision 1870 - (view) (annotate) - [select for diffs]
Modified Tue May 7 19:09:54 2013 UTC (12 years ago) by gezelter
File length: 6291 byte(s)
Diff to previous 1850 , to selected 1758

Chasing down bugs in the TIP4P_FQ model.

Fixed a widespread typo in the license 

Revision 1766 - (view) (annotate) - [select for diffs]
Modified Thu Jul 5 17:08:25 2012 UTC (12 years, 10 months ago) by gezelter
File length: 5708 byte(s)
Diff to previous 1764 , to selected 1758

Added Fluctuating Charge Langevin propagator, and made it the default
fixed some errors on the one-center slater coulomb integrals, and some
parameters in PhysicalConstants.

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, 11 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

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, 11 months ago) by gezelter
File length: 5591 byte(s)
Diff to previous 1754 , to selected 1758

general bugfixes

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, 11 months ago) by gezelter
File length: 5590 byte(s)
Diff to previous 1737 , to selected 1758

added a forceman to the flucq propagator

Mostly whitespace

Revision 1731 - (view) (annotate) - [select for diffs]
Modified Thu May 31 12:25:30 2012 UTC (13 years ago) by gezelter
File length: 5526 byte(s)
Diff to previous 1715 , to selected 1758

Reorganized source directories, added RNEMD and flucQ blocks for
options parsing.

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, 6 months ago) by gezelter
File length: 5164 byte(s)
Diff to previous 1470 , to selected 1758

updated copyright notices

builds

Revision 1469 - (view) (annotate) - [select for diffs]
Modified Mon Jul 19 14:07:59 2010 UTC (14 years, 10 months ago) by gezelter
File length: 5148 byte(s)
Diff to previous 1465 , to selected 1758

attempts at c++->fortran linkage.  Still busticated.

Creating busticated version of OpenMD

Revision 1442 - (view) (annotate) - [select for diffs]
Modified Mon May 10 17:28:26 2010 UTC (15 years ago) by gezelter
Original Path: trunk/src/integrators/Integrator.cpp
File length: 5096 byte(s)
Diff to previous 1390 , to selected 1758

Adding property set to svn entries

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, 7 months ago) by skuang
Original Path: trunk/src/integrators/Integrator.cpp
File length: 5054 byte(s)
Diff to previous 1343 , to selected 1758

added RNEMD scaling

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, 2 months ago) by skuang
Original Path: trunk/src/integrators/Integrator.cpp
File length: 5043 byte(s)
Diff to previous 1329 , to selected 1758

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.

Adding RNEMD

Revision 993 - (view) (annotate) - [select for diffs]
Modified Thu Jun 22 15:21:01 2006 UTC (18 years, 11 months ago) by chrisfen
Original Path: trunk/src/integrators/Integrator.cpp
File length: 4646 byte(s)
Diff to previous 665 , to selected 1758

MPI thermodynamic integration works now.

rewrite Globals

Revision 547 - (view) (annotate) - [select for diffs]
Modified Sun May 29 00:09:13 2005 UTC (20 years ago) by tim
Original Path: trunk/src/integrators/Integrator.cpp
File length: 4919 byte(s)
Diff to previous 546 , to selected 1758

dding resetIntegrator

adding resetIntegrator

Revision 507 - (view) (annotate) - [select for diffs]
Modified Fri Apr 15 22:04:00 2005 UTC (20 years, 1 month ago) by gezelter
Original Path: trunk/src/integrators/Integrator.cpp
File length: 4778 byte(s)
Diff to previous 441 , to selected 1758

xemacs has been drafted to perform our indentation services

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, 2 months ago) by chrisfen
Original Path: trunk/src/integrators/Integrator.cpp
File length: 4899 byte(s)
Diff to previous 326 , to selected 1758

First commit of the new restraints code

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, 3 months ago) by tim
Original Path: trunk/src/integrators/Integrator.cpp
File length: 4430 byte(s)
Diff to previous 276 , to selected 1758

dynamicProps get built

forget to add eorWriter

Revision 246 - (view) (annotate) - [select for diffs]
Modified Wed Jan 12 22:41:40 2005 UTC (20 years, 4 months ago) by gezelter
Original Path: trunk/src/integrators/Integrator.cpp
File length: 4430 byte(s)
Diff to previous 224 , to selected 1758

merging new_design branch into OOPSE-2.0

improved restraints

Revision 221 - (view) (annotate) - [select for diffs]
Modified Tue Nov 23 22:48:31 2004 UTC (20 years, 6 months ago) by chrisfen
Original Path: trunk/src/integrators/Integrator.cpp
File length: 19614 byte(s)
Diff to previous 214 , to selected 1758

Improvements to restraints

Commented out some write statements

Revision 204 - (view) (annotate) - [select for diffs]
Modified Thu Nov 4 16:20:55 2004 UTC (20 years, 6 months ago) by gezelter
Original Path: trunk/src/integrators/Integrator.cpp
File length: 18893 byte(s)
Diff to previous 3 , to selected 1758

Don't remember what I did

change the #include in source files

Revision 2 - (view) (annotate) - [select for diffs]
Added Fri Sep 24 04:16:43 2004 UTC (20 years, 8 months ago) by gezelter
Original Path: trunk/src/integrators/Integrator.cpp
File length: 18702 byte(s)
Diff to selected 1758

Import of OOPSE v. 2.0