Revision 1292 - (view) (annotate) - [select for diffs]
Modified Wed Jun 23 23:19:43 2004 UTC (20 years, 10 months ago) by chrisfen
File length: 13070 byte(s)
Diff to previous 1288

Spherical harmonic tranformations are fully integrated and working

touch up changes

Revision 1287 - (view) (annotate) - [select for diffs]
Modified Wed Jun 23 20:18:48 2004 UTC (20 years, 10 months ago) by chrisfen
File length: 12841 byte(s)
Diff to previous 1286

Major progress towards inclusion of spherical harmonic transform capability - still having some build issues...

Now prints out a .xyz file of the reference configuration

Revision 1285 - (view) (annotate) - [select for diffs]
Modified Tue Jun 22 18:04:58 2004 UTC (20 years, 10 months ago) by chrisfen
File length: 12756 byte(s)
Diff to previous 1283

Fixes to gridbuilder.  Now gives proper sigma, s, and epsilon values

a few bug fixes

Revision 1282 - (view) (annotate) - [select for diffs]
Modified Mon Jun 21 15:10:29 2004 UTC (20 years, 10 months ago) by chrisfen
File length: 12999 byte(s)
Diff to previous 1281

Fixed the grid builder rotation problems

Now calculates energies and builds the grid files.  There are still bugs, but
it compiles and runs...

Revision 1279 - (view) (annotate) - [select for diffs]
Modified Fri Jun 18 19:01:40 2004 UTC (20 years, 10 months ago) by chrisfen
File length: 12661 byte(s)
Diff to previous 1276

Built principle axis determination and molecule rotation into calcRefCoords in RigidBody.cpp

Cleaned up unused variables.  Added findMaxExtent to RigidBody.cpp

Revision 1271 - (view) (annotate) - [select for diffs]
Added Tue Jun 15 20:20:36 2004 UTC (20 years, 10 months ago) by gezelter
File length: 10589 byte(s)

Major changes for rigidbodies