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

Revision 1390 - (view) (annotate) - [selected]
Modified Wed Nov 25 20:02:06 2009 UTC (15 years, 5 months ago) by gezelter
File length: 6280 byte(s)
Diff to previous 1360

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

Revision 1360 - (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 1029 , to selected 1390

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 1029 - (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 1028 , to selected 1390

fixes to zang writing

Revision 1028 - (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 998 , to selected 1390

converted samples over to the OOPSE-4 file format

Fixed an MPI bug in thermodynamic integration

Revision 998 - (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 993 , to selected 1390

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

Revision 993 - (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 990 , to selected 1390

MPI thermodynamic integration works now.

Revision 990 - (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 665 , to selected 1390

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

Revision 665 - (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 507 , to selected 1390

rewrite Globals

Revision 507 - (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 437 , to selected 1390

xemacs has been drafted to perform our indentation services

Revision 437 - (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 431 , to selected 1390

added some samples

Revision 431 - (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 423 , to selected 1390

fixed a bug in MPI restraints

Revision 423 - (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 420 , to selected 1390

Oops...  MPI now builds...

Revision 420 - (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 419 , to selected 1390

fixes to restraints

Revision 419 - (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 417 , to selected 1390

fixing restraints

Revision 417 - (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)
Diff to selected 1390

First commit of the new restraints code

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