Revision 3520 - (view) (annotate) - [select for diffs]
Modified Mon Sep 7 16:31:51 2009 UTC (15 years, 7 months ago) by cli2
File length: 4462 byte(s)
Diff to previous 2992

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

fixed TI MPI bug

Revision 2879 - (view) (annotate) - [select for diffs]
Modified Thu Jun 22 15:21:01 2006 UTC (18 years, 10 months ago) by chrisfen
File length: 7005 byte(s)
Diff to previous 2868

MPI thermodynamic integration works now.

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

Revision 2759 - (view) (annotate) - [select for diffs]
Modified Wed May 17 21:51:42 2006 UTC (18 years, 11 months ago) by tim
File length: 6440 byte(s)
Diff to previous 2204

Adding single precision capabilities to c++ side

xemacs has been drafted to perform our indentation services

Revision 2107 - (view) (annotate) - [select for diffs]
Modified Thu Mar 10 19:11:02 2005 UTC (20 years, 1 month ago) by chrisfen
File length: 6419 byte(s)
Diff to previous 2101

Oops...  MPI now builds...

First commit of the new restraints code