Revision 1308 - (view) (annotate) - [select for diffs]
Modified Fri Jun 25 18:58:12 2004 UTC (20 years ago) by chrisfen
File length: 6320 byte(s)
Diff to previous 1306

Fixed the phi grid range for the final time (hopefully)

Really fixed the phi range problem.  Apparently s2Kit10 has a data in ordering problem

Revision 1305 - (view) (annotate) - [select for diffs]
Modified Fri Jun 25 17:51:51 2004 UTC (20 years ago) by chrisfen
File length: 6193 byte(s)
Diff to previous 1293

Changed gridbuilder phi range to run from pi/2 to 2pi+pi/2

Added more friendly progress comments

Revision 1287 - (view) (annotate) - [select for diffs]
Modified Wed Jun 23 20:18:48 2004 UTC (20 years ago) by chrisfen
File length: 6218 byte(s)
Diff to previous 1285

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

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

Revision 1283 - (view) (annotate) - [select for diffs]
Modified Mon Jun 21 15:54:27 2004 UTC (20 years ago) by gezelter
File length: 6226 byte(s)
Diff to previous 1282

a few bug fixes

Fixed the grid builder rotation problems

Revision 1281 - (view) (annotate) - [select for diffs]
Modified Mon Jun 21 13:38:55 2004 UTC (20 years ago) by chrisfen
File length: 7193 byte(s)
Diff to previous 1280

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

Fixed XCode auto-indent to match XEmacs

Revision 1279 - (view) (annotate) - [select for diffs]
Modified Fri Jun 18 19:01:40 2004 UTC (20 years ago) by chrisfen
File length: 3236 byte(s)
Diff to previous 1278

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

GridBuilder updates grid vectors

Revision 1277 - (view) (annotate) - [select for diffs]
Added Thu Jun 17 21:29:17 2004 UTC (20 years ago) by chrisfen
File length: 3094 byte(s)

Added GridBuilder.cpp and .hpp.  Doesn't calculate energies yet...