[ViewVC] Log of: group/trunk/OOPSE-4/src/restraints/ThermoIntegrationForceManager.cpp

Revision 3520 - (view) (annotate) - [select for diffs]
Modified Mon Sep 7 16:31:51 2009 UTC (15 years, 7 months ago) by cli2
File length: 6236 byte(s)
Diff to previous 2991

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 2991 - (view) (annotate) - [select for diffs]
Modified Thu Aug 31 22:34:49 2006 UTC (18 years, 8 months ago) by chrisfen
File length: 7292 byte(s)
Diff to previous 2990

fixes to zang writing

Revision 2990 - (view) (annotate) - [select for diffs]
Modified Thu Aug 31 20:12:12 2006 UTC (18 years, 8 months ago) by chrisfen
File length: 7274 byte(s)
Diff to previous 2917

converted samples over to the OOPSE-4 file format

Fixed an MPI bug in thermodynamic integration

Revision 2917 - (view) (annotate) - [select for diffs]
Modified Mon Jul 3 13:18:43 2006 UTC (18 years, 10 months ago) by chrisfen
File length: 5843 byte(s)
Diff to previous 2879

Added simulation box dipole moment accumulation for the purposes of calculating dielectric constants

Revision 2879 - (view) (annotate) - [select for diffs]
Modified Thu Jun 22 15:21:01 2006 UTC (18 years, 10 months ago) by chrisfen
File length: 5826 byte(s)
Diff to previous 2868

MPI thermodynamic integration works now.

Revision 2868 - (view) (annotate) - [select for diffs]
Modified Mon Jun 19 01:36:06 2006 UTC (18 years, 10 months ago) by chrisfen
File length: 6057 byte(s)
Diff to previous 2364

fixes for mpi thermodynamic integration, close to fully working...

Revision 2364 - (view) (annotate) - [select for diffs]
Modified Thu Oct 13 22:26:47 2005 UTC (19 years, 6 months ago) by tim
File length: 5824 byte(s)
Diff to previous 2204

rewrite Globals

Revision 2204 - (view) (annotate) - [select for diffs]
Modified Fri Apr 15 22:04:00 2005 UTC (20 years ago) by gezelter
File length: 5760 byte(s)
Diff to previous 2121

xemacs has been drafted to perform our indentation services

Revision 2121 - (view) (annotate) - [select for diffs]
Modified Sat Mar 12 19:05:16 2005 UTC (20 years, 1 month ago) by chrisfen
File length: 5885 byte(s)
Diff to previous 2115

added some samples

Revision 2115 - (view) (annotate) - [select for diffs]
Modified Fri Mar 11 00:43:19 2005 UTC (20 years, 1 month ago) by chrisfen
File length: 5989 byte(s)
Diff to previous 2107

fixed a bug in MPI restraints

Revision 2107 - (view) (annotate) - [select for diffs]
Modified Thu Mar 10 19:11:02 2005 UTC (20 years, 1 month ago) by chrisfen
File length: 5885 byte(s)
Diff to previous 2104

Oops...  MPI now builds...

Revision 2104 - (view) (annotate) - [select for diffs]
Modified Thu Mar 10 16:27:16 2005 UTC (20 years, 1 month ago) by chrisfen
File length: 5735 byte(s)
Diff to previous 2103

fixes to restraints

Revision 2103 - (view) (annotate) - [select for diffs]
Modified Thu Mar 10 16:15:13 2005 UTC (20 years, 1 month ago) by chrisfen
File length: 5748 byte(s)
Diff to previous 2101

fixing restraints

Revision 2101 - (view) (annotate) - [select for diffs]
Added Thu Mar 10 15:10:24 2005 UTC (20 years, 1 month ago) by chrisfen
File length: 5697 byte(s)

First commit of the new restraints code

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