[ViewVC] Log of: OpenMD/trunk/src/restraints

Revision 1464 - Directory Listing - [select for diffs]
Modified Fri Jul 9 19:29:05 2010 UTC (15 years, 4 months ago) by gezelter
Diff to previous 1442 , to selected 993

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

Revision 1442 - Directory Listing - [select for diffs]
Modified Mon May 10 17:28:26 2010 UTC (15 years, 6 months ago) by gezelter
Diff to previous 1407 , to selected 993

Adding property set to svn entries

Revision 1407 - Directory Listing - [select for diffs]
Modified Wed Jan 20 16:04:40 2010 UTC (15 years, 10 months ago) by cli2
Diff to previous 1398 , to selected 993

Fixed bugs in Restraint, refactored RestReader and RestWriter

Revision 1398 - Directory Listing - [select for diffs]
Modified Tue Dec 8 22:17:02 2009 UTC (15 years, 11 months ago) by gezelter
Diff to previous 1396 , to selected 993

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 1396 - Directory Listing - [select for diffs]
Modified Sat Dec 5 02:57:05 2009 UTC (15 years, 11 months ago) by gezelter
Diff to previous 1390 , to selected 993

Merging changes skipped in working copies of OOPSE into the OpenMD
tree, fixing make install

Revision 1390 - Directory Listing - [select for diffs]
Modified Wed Nov 25 20:02:06 2009 UTC (16 years ago) by gezelter
Diff to previous 1366 , to selected 993

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

Revision 1366 - Directory Listing - [select for diffs]
Modified Fri Oct 16 20:42:29 2009 UTC (16 years, 1 month ago) by gezelter
Diff to previous 1364 , to selected 993

more checks for parallel molIndex stuff

Revision 1364 - Directory Listing - [select for diffs]
Modified Wed Oct 7 20:49:50 2009 UTC (16 years, 1 month ago) by cli2
Diff to previous 1361 , to selected 993

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

Revision 1361 - Directory Listing - [select for diffs]
Modified Tue Sep 8 13:45:27 2009 UTC (16 years, 2 months ago) by cli2
Diff to previous 1360 , to selected 993

Added missing restraint file

Revision 1360 - Directory Listing - [select for diffs]
Modified Mon Sep 7 16:31:51 2009 UTC (16 years, 2 months ago) by cli2
Diff to previous 1225 , to selected 993

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 1225 - Directory Listing - [select for diffs]
Modified Fri Feb 8 21:33:46 2008 UTC (17 years, 9 months ago) by gezelter
Diff to previous 1129 , to selected 993

updating configure process

Revision 1129 - Directory Listing - [select for diffs]
Modified Fri Apr 20 18:15:48 2007 UTC (18 years, 7 months ago) by chrisfen
Diff to previous 1029 , to selected 993

SF Lennard-Jones was added for everyones' enjoyment.  The behavior is tethered to the electrostaticSummationMethod keyword.

Revision 1029 - Directory Listing - [select for diffs]
Modified Thu Aug 31 22:34:49 2006 UTC (19 years, 2 months ago) by chrisfen
Diff to previous 1028 , to selected 993

fixes to zang writing

Revision 1028 - Directory Listing - [select for diffs]
Modified Thu Aug 31 20:12:12 2006 UTC (19 years, 2 months ago) by chrisfen
Diff to previous 998 , to selected 993

converted samples over to the OOPSE-4 file format

Fixed an MPI bug in thermodynamic integration

Revision 998 - Directory Listing - [select for diffs]
Modified Mon Jul 3 13:18:43 2006 UTC (19 years, 4 months ago) by chrisfen
Diff to previous 993

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

Revision 993 - Directory Listing - [selected]
Modified Thu Jun 22 15:21:01 2006 UTC (19 years, 5 months ago) by chrisfen
Diff to previous 990

MPI thermodynamic integration works now.

Revision 990 - Directory Listing - [select for diffs]
Modified Mon Jun 19 01:36:06 2006 UTC (19 years, 5 months ago) by chrisfen
Diff to previous 963 , to selected 993

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

Revision 963 - Directory Listing - [select for diffs]
Modified Wed May 17 21:51:42 2006 UTC (19 years, 6 months ago) by tim
Diff to previous 666 , to selected 993

Adding single precision capabilities to c++ side

Revision 666 - Directory Listing - [select for diffs]
Modified Fri Oct 14 14:18:02 2005 UTC (20 years, 1 month ago) by chrisfen
Diff to previous 665 , to selected 993

added default restraint spring constants into Globals

Revision 665 - Directory Listing - [select for diffs]
Modified Thu Oct 13 22:26:47 2005 UTC (20 years, 1 month ago) by tim
Diff to previous 507 , to selected 993

rewrite Globals

Revision 507 - Directory Listing - [select for diffs]
Modified Fri Apr 15 22:04:00 2005 UTC (20 years, 7 months ago) by gezelter
Diff to previous 437 , to selected 993

xemacs has been drafted to perform our indentation services

Revision 437 - Directory Listing - [select for diffs]
Modified Sat Mar 12 19:05:16 2005 UTC (20 years, 8 months ago) by chrisfen
Diff to previous 431 , to selected 993

added some samples

Revision 431 - Directory Listing - [select for diffs]
Modified Fri Mar 11 00:43:19 2005 UTC (20 years, 8 months ago) by chrisfen
Diff to previous 423 , to selected 993

fixed a bug in MPI restraints

Revision 423 - Directory Listing - [select for diffs]
Modified Thu Mar 10 19:11:02 2005 UTC (20 years, 8 months ago) by chrisfen
Diff to previous 420 , to selected 993

Oops...  MPI now builds...

Revision 420 - Directory Listing - [select for diffs]
Modified Thu Mar 10 16:27:16 2005 UTC (20 years, 8 months ago) by chrisfen
Diff to previous 419 , to selected 993

fixes to restraints

Revision 419 - Directory Listing - [select for diffs]
Modified Thu Mar 10 16:15:13 2005 UTC (20 years, 8 months ago) by chrisfen
Diff to previous 417 , to selected 993

fixing restraints

Revision 417 - Directory Listing - [select for diffs]
Modified Thu Mar 10 15:10:24 2005 UTC (20 years, 8 months ago) by chrisfen
Diff to previous 267 , to selected 993

First commit of the new restraints code

Revision 267 - Directory Listing - [select for diffs]
Modified Fri Jan 14 21:13:24 2005 UTC (20 years, 10 months ago) by gezelter
Diff to previous 221 , to selected 993

moved Package variable into subdirectory makefiles to speed up
the building process

Revision 221 - Directory Listing - [select for diffs]
Modified Tue Nov 23 22:48:31 2004 UTC (21 years ago) by chrisfen
Diff to previous 215 , to selected 993

Improvements to restraints

Revision 215 - Directory Listing - [select for diffs]
Modified Thu Nov 11 21:47:25 2004 UTC (21 years ago) by chrisfen
Diff to previous 46 , to selected 993

working towards parallel restraints

Revision 46 - Directory Listing - [select for diffs]
Modified Wed Oct 6 21:27:21 2004 UTC (21 years, 1 month ago) by gezelter
Diff to previous 43 , to selected 993

Chris doesn't know about the OOPSE-2.0 directory structure yet

Revision 43 - Directory Listing - [select for diffs]
Modified Wed Oct 6 20:01:07 2004 UTC (21 years, 1 month ago) by chrisfen
Diff to previous 24 , to selected 993

made the file reading in restraints more intelligent - no longer gives uninformative seg faults

Revision 24 - Directory Listing - [select for diffs]
Modified Wed Sep 29 21:55:03 2004 UTC (21 years, 1 month ago) by tim
Diff to previous 14 , to selected 993

define DEV_ROOT as relative path

Revision 14 - Directory Listing - [select for diffs]
Modified Wed Sep 29 14:59:25 2004 UTC (21 years, 2 months ago) by tim
Diff to previous 3 , to selected 993

change Makefile to relative path

Revision 3 - Directory Listing - [select for diffs]
Modified Fri Sep 24 16:27:58 2004 UTC (21 years, 2 months ago) by tim
Diff to previous 2 , to selected 993

change the #include in source files

Revision 2 - Directory Listing - [select for diffs]
Added Fri Sep 24 04:16:43 2004 UTC (21 years, 2 months ago) by gezelter
Diff to selected 993

Import of OOPSE v. 2.0

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