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

Revision 3521 - Directory Listing - [select for diffs]
Modified Tue Sep 8 13:45:27 2009 UTC (16 years ago) by cli2
Diff to previous 3520

Added missing restraint file

Revision 3520 - Directory Listing - [select for diffs]
Modified Mon Sep 7 16:31:51 2009 UTC (16 years ago) by cli2
Diff to previous 3342

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 3342 - Directory Listing - [select for diffs]
Modified Fri Feb 8 21:33:46 2008 UTC (17 years, 7 months ago) by gezelter
Diff to previous 3129

updating configure process

Revision 3129 - Directory Listing - [select for diffs]
Modified Fri Apr 20 18:15:48 2007 UTC (18 years, 4 months ago) by chrisfen
Diff to previous 2991

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

Revision 2991 - Directory Listing - [select for diffs]
Modified Thu Aug 31 22:34:49 2006 UTC (19 years ago) by chrisfen
Diff to previous 2990

fixes to zang writing

Revision 2990 - Directory Listing - [select for diffs]
Modified Thu Aug 31 20:12:12 2006 UTC (19 years ago) by chrisfen
Diff to previous 2917

converted samples over to the OOPSE-4 file format

Fixed an MPI bug in thermodynamic integration

Revision 2917 - Directory Listing - [select for diffs]
Modified Mon Jul 3 13:18:43 2006 UTC (19 years, 2 months ago) by chrisfen
Diff to previous 2879

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

Revision 2879 - Directory Listing - [select for diffs]
Modified Thu Jun 22 15:21:01 2006 UTC (19 years, 2 months ago) by chrisfen
Diff to previous 2868

MPI thermodynamic integration works now.

Revision 2868 - Directory Listing - [select for diffs]
Modified Mon Jun 19 01:36:06 2006 UTC (19 years, 2 months ago) by chrisfen
Diff to previous 2759

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

Revision 2759 - Directory Listing - [select for diffs]
Modified Wed May 17 21:51:42 2006 UTC (19 years, 4 months ago) by tim
Diff to previous 2365

Adding single precision capabilities to c++ side

Revision 2365 - Directory Listing - [select for diffs]
Modified Fri Oct 14 14:18:02 2005 UTC (19 years, 11 months ago) by chrisfen
Diff to previous 2364

added default restraint spring constants into Globals

Revision 2364 - Directory Listing - [select for diffs]
Modified Thu Oct 13 22:26:47 2005 UTC (19 years, 11 months ago) by tim
Diff to previous 2204

rewrite Globals

Revision 2204 - Directory Listing - [select for diffs]
Modified Fri Apr 15 22:04:00 2005 UTC (20 years, 5 months ago) by gezelter
Diff to previous 2121

xemacs has been drafted to perform our indentation services

Revision 2121 - Directory Listing - [select for diffs]
Modified Sat Mar 12 19:05:16 2005 UTC (20 years, 6 months ago) by chrisfen
Diff to previous 2115

added some samples

Revision 2115 - Directory Listing - [select for diffs]
Modified Fri Mar 11 00:43:19 2005 UTC (20 years, 6 months ago) by chrisfen
Diff to previous 2107

fixed a bug in MPI restraints

Revision 2107 - Directory Listing - [select for diffs]
Modified Thu Mar 10 19:11:02 2005 UTC (20 years, 6 months ago) by chrisfen
Diff to previous 2104

Oops...  MPI now builds...

Revision 2104 - Directory Listing - [select for diffs]
Modified Thu Mar 10 16:27:16 2005 UTC (20 years, 6 months ago) by chrisfen
Diff to previous 2103

fixes to restraints

Revision 2103 - Directory Listing - [select for diffs]
Modified Thu Mar 10 16:15:13 2005 UTC (20 years, 6 months ago) by chrisfen
Diff to previous 2101

fixing restraints

Revision 2101 - Directory Listing - [select for diffs]
Modified Thu Mar 10 15:10:24 2005 UTC (20 years, 6 months ago) by chrisfen
Diff to previous 1951

First commit of the new restraints code

Revision 1951 - Directory Listing - [select for diffs]
Modified Fri Jan 14 21:13:24 2005 UTC (20 years, 8 months ago) by gezelter
Diff to previous 1772

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

Revision 1772 - Directory Listing - [select for diffs]
Modified Tue Nov 23 22:48:31 2004 UTC (20 years, 9 months ago) by chrisfen
Diff to previous 1731

Improvements to restraints

Revision 1731 - Directory Listing - [select for diffs]
Modified Thu Nov 11 21:47:25 2004 UTC (20 years, 10 months ago) by chrisfen
Diff to previous 1537

working towards parallel restraints

Revision 1537 - Directory Listing - [select for diffs]
Modified Wed Oct 6 21:27:21 2004 UTC (20 years, 11 months ago) by gezelter
Diff to previous 1534

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

Revision 1534 - Directory Listing - [select for diffs]
Modified Wed Oct 6 20:01:07 2004 UTC (20 years, 11 months ago) by chrisfen
Diff to previous 1513

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

Revision 1513 - Directory Listing - [select for diffs]
Modified Wed Sep 29 21:55:03 2004 UTC (20 years, 11 months ago) by tim
Diff to previous 1503

define DEV_ROOT as relative path

Revision 1503 - Directory Listing - [select for diffs]
Modified Wed Sep 29 14:59:25 2004 UTC (20 years, 11 months ago) by tim
Diff to previous 1492

change Makefile to relative path

Revision 1492 - Directory Listing - [select for diffs]
Modified Fri Sep 24 16:27:58 2004 UTC (20 years, 11 months ago) by tim
Diff to previous 1490

change the #include in source files

Revision 1490 - Directory Listing - [select for diffs]
Added Fri Sep 24 04:16:43 2004 UTC (20 years, 11 months ago) by gezelter

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