Bug fixes for heat flux import

Revision 1709 - (view) (annotate) - [select for diffs]
Modified Tue May 15 13:04:08 2012 UTC (12 years, 11 months ago) by gezelter
File length: 6218 byte(s)
Diff to previous 1665

Moving silly stuff out of Stats and into Snapshot.  Most of it should go
into a not-yet-implemented FrameData class.

updated copyright notices

Revision 1465 - (view) (annotate) - [select for diffs]
Modified Fri Jul 9 23:08:25 2010 UTC (14 years, 9 months ago) by chuckv
File length: 6170 byte(s)
Diff to previous 1464

Creating busticated version of OpenMD

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
Original Path: trunk/src/restraints/ThermoIntegrationForceManager.cpp
File length: 6280 byte(s)
Diff to previous 1390

Adding property set to svn entries

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
Original Path: trunk/src/restraints/ThermoIntegrationForceManager.cpp
File length: 6236 byte(s)
Diff to previous 1029

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

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
Original Path: trunk/src/restraints/ThermoIntegrationForceManager.cpp
File length: 7274 byte(s)
Diff to previous 998

converted samples over to the OOPSE-4 file format

Fixed an MPI bug in thermodynamic integration

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
Original Path: trunk/src/restraints/ThermoIntegrationForceManager.cpp
File length: 5826 byte(s)
Diff to previous 990

MPI thermodynamic integration works now.

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
Original Path: trunk/src/restraints/ThermoIntegrationForceManager.cpp
File length: 5824 byte(s)
Diff to previous 507

rewrite Globals

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
Original Path: trunk/src/restraints/ThermoIntegrationForceManager.cpp
File length: 5885 byte(s)
Diff to previous 431

added some samples

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
Original Path: trunk/src/restraints/ThermoIntegrationForceManager.cpp
File length: 5885 byte(s)
Diff to previous 420

Oops...  MPI now builds...

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
Original Path: trunk/src/restraints/ThermoIntegrationForceManager.cpp
File length: 5748 byte(s)
Diff to previous 417

fixing restraints

First commit of the new restraints code