Revision 1424 - (view) (annotate) - [select for diffs]
Modified Tue Mar 30 15:05:38 2010 UTC (15 years, 1 month ago) by gezelter
File length: 5490 byte(s)
Diff to previous 1390

Fixing gradients for minimization

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

Revision 1360 - (view) (annotate) - [select for diffs]
Modified Mon Sep 7 16:31:51 2009 UTC (15 years, 7 months ago) by cli2
File length: 5370 byte(s)
Diff to previous 1211

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

A few formatting changes to prettify the code

Revision 963 - (view) (annotate) - [select for diffs]
Modified Wed May 17 21:51:42 2006 UTC (18 years, 11 months ago) by tim
File length: 5284 byte(s)
Diff to previous 663

Adding single precision capabilities to c++ side

Don't remember what we did

Revision 642 - (view) (annotate) - [select for diffs]
Modified Mon Oct 3 15:54:23 2005 UTC (19 years, 7 months ago) by tim
File length: 5274 byte(s)
Diff to previous 507

fix a bug in projecting the inertia tensor of
directional atom in rigibody into rigidbody's body frame (previous commit is wrong)

xemacs has been drafted to perform our indentation services

Revision 273 - (view) (annotate) - [select for diffs]
Modified Tue Jan 25 17:45:23 2005 UTC (20 years, 3 months ago) by tim
File length: 5310 byte(s)
Diff to previous 246

(1) complete section parser's error message
(2) add GhostTorsion
(3) accumulate inertial tensor from the directional atoms before calculate rigidbody's inertial tensor

merging new_design branch into OOPSE-2.0

Revision 205 - (view) (annotate) - [select for diffs]
Modified Thu Nov 4 16:22:03 2004 UTC (20 years, 5 months ago) by gezelter
File length: 15515 byte(s)
Diff to previous 3

isLinear and linearAxis are virtual in StuntDouble,
but are implemented by DirectionalAtom and RigidBody
In StuntDouble, they should return false and "-1" but
there should be logic to figure them out in the other
two classes

change the #include in source files

Revision 2 - (view) (annotate) - [select for diffs]
Added Fri Sep 24 04:16:43 2004 UTC (20 years, 7 months ago) by gezelter
File length: 14898 byte(s)

Import of OOPSE v. 2.0