[ViewVC] Log of: OpenMD/branches/development/src/integrators/Integrator.hpp

Revision 1808 - (view) (annotate) - [select for diffs]
Modified Mon Oct 22 20:42:10 2012 UTC (12 years, 6 months ago) by gezelter
File length: 5396 byte(s)
Diff to previous 1764

A bug fix in the electric field for the new electrostatic code.  Also comment fixes for Doxygen

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: 5413 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: 5415 byte(s)
Diff to previous 1731

Some bugfixes (CholeskyDecomposition), more work on fluctuating charges,
migrating stats stuff into frameData

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: 5226 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: 5238 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: 4565 byte(s)
Diff to previous 1465

updated copyright notices

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Modified Fri Jul 9 23:08:25 2010 UTC (14 years, 9 months ago) by chuckv
File length: 4499 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.hpp
File length: 4499 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.hpp
File length: 4499 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.hpp
File length: 4457 byte(s)
Diff to previous 1360

added RNEMD scaling

Revision 1360 - (view) (annotate) - [select for diffs]
Modified Mon Sep 7 16:31:51 2009 UTC (15 years, 7 months ago) by cli2
Original Path: trunk/src/integrators/Integrator.hpp
File length: 4460 byte(s)
Diff to previous 1329

Added new restraint infrastructure
Added MolecularRestraints
Added ObjectRestraints
Added RestraintStamp
Updated thermodynamic integration to use ObjectRestraints
Added Quaternion mathematics for twist swing decompositions
Significantly updated RestWriter and RestReader to use dump-like files
Added selections for x, y, and z coordinates of atoms
Removed monolithic Restraints class
Fixed a few bugs in gradients of Euler angles in DirectionalAtom and RigidBody
Added some rotational capabilities to prinicpalAxisCalculator

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.hpp
File length: 4516 byte(s)
Diff to previous 963

Adding RNEMD

Revision 963 - (view) (annotate) - [select for diffs]
Modified Wed May 17 21:51:42 2006 UTC (18 years, 11 months ago) by tim
Original Path: trunk/src/integrators/Integrator.hpp
File length: 4275 byte(s)
Diff to previous 546

Adding single precision capabilities to c++ side

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.hpp
File length: 4259 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.hpp
File length: 4222 byte(s)
Diff to previous 417

xemacs has been drafted to perform our indentation services

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.hpp
File length: 4450 byte(s)
Diff to previous 324

First commit of the new restraints code

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.hpp
File length: 4304 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.hpp
File length: 4395 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.hpp
File length: 4312 byte(s)
Diff to previous 221

merging new_design branch into OOPSE-2.0

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.hpp
File length: 13822 byte(s)
Diff to previous 3

Improvements to restraints

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.hpp
File length: 13759 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.hpp
File length: 13661 byte(s)

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