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

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).

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

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