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

Revision 2071 - Directory Listing - [select for diffs]
Modified Sat Mar 7 21:41:51 2015 UTC (10 years, 9 months ago) by gezelter
Diff to previous 2069 , to selected 3

Reducing the number of warnings when using g++ to compile.

Revision 2069 - Directory Listing - [select for diffs]
Modified Thu Mar 5 16:30:23 2015 UTC (10 years, 9 months ago) by gezelter
Diff to previous 2024 , to selected 3

More g++ warning fixes

Revision 2024 - Directory Listing - [select for diffs]
Modified Thu Oct 16 19:13:51 2014 UTC (11 years, 2 months ago) by gezelter
Diff to previous 2020 , to selected 3

Added Radial and Z-projected velocity autocorrelation functions
Started to add SequentialProps program
Mucking about with angular restraint potentials

Revision 2020 - Directory Listing - [select for diffs]
Modified Mon Sep 22 19:18:35 2014 UTC (11 years, 3 months ago) by gezelter
Diff to previous 1973 , to selected 3

Fixes for restraints, renaming of UniformField

Revision 1973 - Directory Listing - [select for diffs]
Modified Thu Mar 6 19:34:22 2014 UTC (11 years, 9 months ago) by gezelter
Diff to previous 1969 , to selected 3

Some updates for restraints and fluctuating charges in Ewald

Revision 1969 - Directory Listing - [select for diffs]
Modified Wed Feb 26 14:14:50 2014 UTC (11 years, 10 months ago) by gezelter
Diff to previous 1938 , to selected 3

Fixes to deal with deprecation of MPI C++ bindings.  We've reverted back to the
C calls.

Revision 1938 - Directory Listing - [select for diffs]
Modified Thu Oct 31 15:32:17 2013 UTC (12 years, 1 month ago) by gezelter
Diff to previous 1879 , to selected 3

Some MPI include re-ordering to work with the Intel MPI implementation.

Revision 1879 - Directory Listing - [select for diffs]
Modified Sun Jun 16 15:15:42 2013 UTC (12 years, 6 months ago) by gezelter
Diff to previous 1782 , to selected 3

MERGE OpenMD development 1783:1878 into trunk

Revision 1782 - Directory Listing - [select for diffs]
Modified Wed Aug 22 02:28:28 2012 UTC (13 years, 4 months ago) by gezelter
Diff to previous 1464 , to selected 3

MERGE OpenMD development branch 1465:1781 into trunk

Revision 1464 - Directory Listing - [select for diffs]
Modified Fri Jul 9 19:29:05 2010 UTC (15 years, 5 months ago) by gezelter
Diff to previous 1442 , to selected 3

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, 7 months ago) by gezelter
Diff to previous 1407 , to selected 3

Adding property set to svn entries

Revision 1407 - Directory Listing - [select for diffs]
Modified Wed Jan 20 16:04:40 2010 UTC (15 years, 11 months ago) by cli2
Diff to previous 1398 , to selected 3

Fixed bugs in Restraint, refactored RestReader and RestWriter

Revision 1398 - Directory Listing - [select for diffs]
Modified Tue Dec 8 22:17:02 2009 UTC (16 years ago) by gezelter
Diff to previous 1396 , to selected 3

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 (16 years ago) by gezelter
Diff to previous 1390 , to selected 3

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, 1 month ago) by gezelter
Diff to previous 1366 , to selected 3

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, 2 months ago) by gezelter
Diff to previous 1364 , to selected 3

more checks for parallel molIndex stuff

Revision 1364 - Directory Listing - [select for diffs]
Modified Wed Oct 7 20:49:50 2009 UTC (16 years, 2 months ago) by cli2
Diff to previous 1361 , to selected 3

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, 3 months ago) by cli2
Diff to previous 1360 , to selected 3

Added missing restraint file

Revision 1360 - Directory Listing - [select for diffs]
Modified Mon Sep 7 16:31:51 2009 UTC (16 years, 3 months ago) by cli2
Diff to previous 1225 , to selected 3

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, 10 months ago) by gezelter
Diff to previous 1129 , to selected 3

updating configure process

Revision 1129 - Directory Listing - [select for diffs]
Modified Fri Apr 20 18:15:48 2007 UTC (18 years, 8 months ago) by chrisfen
Diff to previous 1029 , to selected 3

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, 4 months ago) by chrisfen
Diff to previous 1028 , to selected 3

fixes to zang writing

Revision 1028 - Directory Listing - [select for diffs]
Modified Thu Aug 31 20:12:12 2006 UTC (19 years, 4 months ago) by chrisfen
Diff to previous 998 , to selected 3

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, 5 months ago) by chrisfen
Diff to previous 993 , to selected 3

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

Revision 993 - Directory Listing - [select for diffs]
Modified Thu Jun 22 15:21:01 2006 UTC (19 years, 6 months ago) by chrisfen
Diff to previous 990 , to selected 3

MPI thermodynamic integration works now.

Revision 990 - Directory Listing - [select for diffs]
Modified Mon Jun 19 01:36:06 2006 UTC (19 years, 6 months ago) by chrisfen
Diff to previous 963 , to selected 3

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, 7 months ago) by tim
Diff to previous 666 , to selected 3

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, 2 months ago) by chrisfen
Diff to previous 665 , to selected 3

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, 2 months ago) by tim
Diff to previous 507 , to selected 3

rewrite Globals

Revision 507 - Directory Listing - [select for diffs]
Modified Fri Apr 15 22:04:00 2005 UTC (20 years, 8 months ago) by gezelter
Diff to previous 437 , to selected 3

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, 9 months ago) by chrisfen
Diff to previous 431 , to selected 3

added some samples

Revision 431 - Directory Listing - [select for diffs]
Modified Fri Mar 11 00:43:19 2005 UTC (20 years, 9 months ago) by chrisfen
Diff to previous 423 , to selected 3

fixed a bug in MPI restraints

Revision 423 - Directory Listing - [select for diffs]
Modified Thu Mar 10 19:11:02 2005 UTC (20 years, 9 months ago) by chrisfen
Diff to previous 420 , to selected 3

Oops...  MPI now builds...

Revision 420 - Directory Listing - [select for diffs]
Modified Thu Mar 10 16:27:16 2005 UTC (20 years, 9 months ago) by chrisfen
Diff to previous 419 , to selected 3

fixes to restraints

Revision 419 - Directory Listing - [select for diffs]
Modified Thu Mar 10 16:15:13 2005 UTC (20 years, 9 months ago) by chrisfen
Diff to previous 417 , to selected 3

fixing restraints

Revision 417 - Directory Listing - [select for diffs]
Modified Thu Mar 10 15:10:24 2005 UTC (20 years, 9 months ago) by chrisfen
Diff to previous 267 , to selected 3

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, 11 months ago) by gezelter
Diff to previous 221 , to selected 3

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, 1 month ago) by chrisfen
Diff to previous 215 , to selected 3

Improvements to restraints

Revision 215 - Directory Listing - [select for diffs]
Modified Thu Nov 11 21:47:25 2004 UTC (21 years, 1 month ago) by chrisfen
Diff to previous 46 , to selected 3

working towards parallel restraints

Revision 46 - Directory Listing - [select for diffs]
Modified Wed Oct 6 21:27:21 2004 UTC (21 years, 2 months ago) by gezelter
Diff to previous 43 , to selected 3

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, 2 months ago) by chrisfen
Diff to previous 24 , to selected 3

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, 3 months ago) by tim
Diff to previous 14 , to selected 3

define DEV_ROOT as relative path

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

change Makefile to relative path

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

change the #include in source files

Revision 2 - Directory Listing - [select for diffs]
Added Fri Sep 24 04:16:43 2004 UTC (21 years, 3 months ago) by gezelter
Diff to selected 3

Import of OOPSE v. 2.0

Convenience Links