Creating busticated version of OpenMD

Revision 1442 - Directory Listing - [select for diffs]
Modified Mon May 10 17:28:26 2010 UTC (15 years, 2 months ago) by gezelter
Original Path: trunk/src/mdParser
Diff to previous 1390 , to selected 1277

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
Original Path: trunk/src/mdParser
Diff to previous 1277

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
Original Path: trunk/src/mdParser
Diff to previous 1245 , to selected 1277

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
Original Path: trunk/src/mdParser
Diff to previous 963 , to selected 1277

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
Original Path: trunk/src/mdParser
Diff to previous 924 , to selected 1277

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
Original Path: trunk/src/mdParser
Diff to previous 848 , to selected 1277

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
Original Path: trunk/src/mdParser
Diff to previous 810 , to selected 1277

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
Original Path: trunk/src/mdParser
Diff to selected 1277

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