Revision 2031 - Directory Listing - [select for diffs]
Modified Fri Oct 31 18:40:40 2014 UTC (10 years, 9 months ago) by jmichalk
Diff to previous 2026 , to selected 1782

Added a surface diffusion analyser to staticProps

Starting to add support for UniformGradient. 
Changed Vector3d input type to a more general std::vector<RealType> input.  This change alters RNEMD and UniformField inputs.

Revision 1979 - Directory Listing - [select for diffs]
Modified Sat Apr 5 20:56:01 2014 UTC (11 years, 4 months ago) by gezelter
Diff to previous 1969 , to selected 1782

* Changed the stdDev printouts in RNEMD stats to the 95% confidence intervals
* Added the ability to specify non-bonded constraints in a molecule
* Added the ability to do selection offsets in the pAngle staticProps module

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

Revision 1902 - Directory Listing - [select for diffs]
Modified Tue Jul 16 17:16:45 2013 UTC (12 years ago) by gezelter
Diff to previous 1879 , to selected 1782

Added a satellites keyword to the inversion block.

MERGE OpenMD development 1783:1878 into trunk

Revision 1782 - Directory Listing - [selected]
Modified Wed Aug 22 02:28:28 2012 UTC (12 years, 11 months ago) by gezelter
Diff to previous 1558

MERGE OpenMD development branch 1465:1781 into trunk

Updated antlr, some minor formatting changes

Revision 1442 - Directory Listing - [select for diffs]
Modified Mon May 10 17:28:26 2010 UTC (15 years, 2 months ago) by gezelter
Diff to previous 1390 , to selected 1782

Adding property set to svn entries

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

Revision 1360 - Directory Listing - [select for diffs]
Modified Mon Sep 7 16:31:51 2009 UTC (15 years, 10 months ago) by cli2
Diff to previous 1277 , to selected 1782

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

Changes for implementing Amber force field:  Added Inversions and
worked on BaseAtomTypes so that they'd function with the fortran side.

Revision 1275 - Directory Listing - [select for diffs]
Modified Fri Jul 4 20:54:29 2008 UTC (17 years, 1 month ago) by cli2
Diff to previous 1245 , to selected 1782

Changes required for Inversions and Base Atom types.  This will
break OOPSE badly for a few days or so...

Checking in changes for Hefland moment calculations

Revision 1024 - Directory Listing - [select for diffs]
Modified Wed Aug 30 18:42:29 2006 UTC (18 years, 11 months ago) by tim
Diff to previous 963 , to selected 1782

Massive changes preparing for release of OOPSE-4: The main difference
is that the new MD file format (.md, .dump, .eor) now contains meta-data
information along with the configuration information.

Adding single precision capabilities to c++ side

Revision 938 - Directory Listing - [select for diffs]
Modified Mon Apr 17 21:49:12 2006 UTC (19 years, 3 months ago) by gezelter
Diff to previous 924 , to selected 1782

Many performance improvements

Added check to make sure md file exists.

Revision 912 - Directory Listing - [select for diffs]
Modified Thu Mar 23 14:59:14 2006 UTC (19 years, 4 months ago) by tim
Diff to previous 848 , to selected 1782

Throw exception if the file can not be opened for preprocessing

autoconf modernization and cruft removal

Revision 814 - Directory Listing - [select for diffs]
Modified Fri Dec 16 02:57:00 2005 UTC (19 years, 7 months ago) by tim
Diff to previous 810 , to selected 1782

replace grammar for numerical parsing

fix a nasty negative integer parsing problem by refining the grammar

Revision 770 - Directory Listing - [select for diffs]
Added Fri Dec 2 15:38:03 2005 UTC (19 years, 8 months ago) by tim
Diff to selected 1782

End of the Link --> List
Return of the Oject-Oriented
replace yacc/lex parser with antlr parser