[ViewVC] Log of: OpenMD/trunk/src/restraints/RestraintForceManager.cpp

Revision 2071 - (view) (annotate) - [select for diffs]
Modified Sat Mar 7 21:41:51 2015 UTC (10 years, 1 month ago) by gezelter
File length: 17785 byte(s)
Diff to previous 2024

Reducing the number of warnings when using g++ to compile.

Revision 2024 - (view) (annotate) - [select for diffs]
Modified Thu Oct 16 19:13:51 2014 UTC (10 years, 6 months ago) by gezelter
File length: 17771 byte(s)
Diff to previous 2020

Added Radial and Z-projected velocity autocorrelation functions
Started to add SequentialProps program
Mucking about with angular restraint potentials

Revision 2020 - (view) (annotate) - [select for diffs]
Modified Mon Sep 22 19:18:35 2014 UTC (10 years, 7 months ago) by gezelter
File length: 17897 byte(s)
Diff to previous 1973

Fixes for restraints, renaming of UniformField

Revision 1973 - (view) (annotate) - [select for diffs]
Modified Thu Mar 6 19:34:22 2014 UTC (11 years, 1 month ago) by gezelter
File length: 17787 byte(s)
Diff to previous 1969

Some updates for restraints and fluctuating charges in Ewald

Revision 1969 - (view) (annotate) - [select for diffs]
Modified Wed Feb 26 14:14:50 2014 UTC (11 years, 2 months ago) by gezelter
File length: 17746 byte(s)
Diff to previous 1938

Fixes to deal with deprecation of MPI C++ bindings.  We've reverted back to the
C calls.

Revision 1938 - (view) (annotate) - [select for diffs]
Modified Thu Oct 31 15:32:17 2013 UTC (11 years, 6 months ago) by gezelter
File length: 17713 byte(s)
Diff to previous 1879

Some MPI include re-ordering to work with the Intel MPI implementation.

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: 17713 byte(s)
Diff to previous 1782

MERGE OpenMD development 1783:1878 into trunk

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: 17747 byte(s)
Diff to previous 1464

MERGE OpenMD development branch 1465:1781 into trunk

Revision 1464 - (view) (annotate) - [select for diffs]
Modified Fri Jul 9 19:29:05 2010 UTC (14 years, 9 months ago) by gezelter
File length: 17624 byte(s)
Diff to previous 1442

removing cruft (atom numbers, do_pot, do_stress) from many modules and
force managers

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: 17684 byte(s)
Diff to previous 1407

Adding property set to svn entries

Revision 1407 - (view) (annotate) - [select for diffs]
Modified Wed Jan 20 16:04:40 2010 UTC (15 years, 3 months ago) by cli2
File length: 17684 byte(s)
Diff to previous 1398

Fixed bugs in Restraint, refactored RestReader and RestWriter

Revision 1398 - (view) (annotate) - [select for diffs]
Modified Tue Dec 8 22:17:02 2009 UTC (15 years, 4 months ago) by gezelter
File length: 17562 byte(s)
Diff to previous 1390

Parallel bugfix in RestraintForceManager
Reverted back to hydrodynamics on triangular plates for SMIPDForceManager
Removed thermalLength and thermalConductivity keywords from Globals.
Bug tracking in openmdformat (not yet resolved).

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: 17310 byte(s)
Diff to previous 1366

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

Revision 1366 - (view) (annotate) - [select for diffs]
Modified Fri Oct 16 20:42:29 2009 UTC (15 years, 6 months ago) by gezelter
File length: 17258 byte(s)
Diff to previous 1364

more checks for parallel molIndex stuff

Revision 1364 - (view) (annotate) - [select for diffs]
Modified Wed Oct 7 20:49:50 2009 UTC (15 years, 6 months ago) by cli2
File length: 16182 byte(s)
Diff to previous 1360

Bug fixes in the SelectionEvaluator and SelectionCompiler
Added print option in Restraints

Revision 1360 - (view) (annotate) - [select for diffs]
Added Mon Sep 7 16:31:51 2009 UTC (15 years, 7 months ago) by cli2
File length: 15741 byte(s)

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

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