[ViewVC] Log of: group/trunk/SHAPES

Revision 1361 - Directory Listing - [select for diffs]
Modified Tue Jul 20 20:22:43 2004 UTC (21 years, 8 months ago) by gezelter
Diff to previous 1360 (colored)

using gengetopts --unamed-opts="SHAPEFILE [OUTPUTFILE]"

Revision 1360 - Directory Listing - [select for diffs]
Modified Tue Jul 20 20:02:15 2004 UTC (21 years, 8 months ago) by gezelter
Diff to previous 1320 (colored)

Changes for CGI and for gengetopts --unamed-opt="PDBFILE"

Revision 1320 - Directory Listing - [select for diffs]
Modified Wed Jun 30 20:42:20 2004 UTC (21 years, 9 months ago) by chrisfen
Diff to previous 1317 (colored)

Added C70 sample

Revision 1317 - Directory Listing - [select for diffs]
Modified Tue Jun 29 03:05:57 2004 UTC (21 years, 9 months ago) by gezelter
Diff to previous 1316 (colored)

fixes

Revision 1316 - Directory Listing - [select for diffs]
Modified Mon Jun 28 23:07:18 2004 UTC (21 years, 9 months ago) by chrisfen
Diff to previous 1315 (colored)

Got rid of the _RB_0 in the shape name

Revision 1315 - Directory Listing - [select for diffs]
Modified Mon Jun 28 23:05:25 2004 UTC (21 years, 9 months ago) by chrisfen
Diff to previous 1314 (colored)

Added a range parameter to the visualizer

Revision 1314 - Directory Listing - [select for diffs]
Modified Mon Jun 28 22:06:46 2004 UTC (21 years, 9 months ago) by gezelter
Diff to previous 1313 (colored)

started functions

Revision 1313 - Directory Listing - [select for diffs]
Modified Sat Jun 26 15:40:49 2004 UTC (21 years, 9 months ago) by chrisfen
Diff to previous 1312 (colored)

Tolerance input is accepted with the -t flag (default 0.01)

Revision 1312 - Directory Listing - [select for diffs]
Modified Sat Jun 26 15:32:12 2004 UTC (21 years, 9 months ago) by chrisfen
Diff to previous 1311 (colored)

Setting up shaper to accept a tolerance

Revision 1311 - Directory Listing - [select for diffs]
Modified Fri Jun 25 22:16:39 2004 UTC (21 years, 9 months ago) by chrisfen
Diff to previous 1310 (colored)

Recentering of the visualized potentials, adding tolerance option

Revision 1310 - Directory Listing - [select for diffs]
Modified Fri Jun 25 20:11:44 2004 UTC (21 years, 9 months ago) by chrisfen
Diff to previous 1309 (colored)

Added 2 new samples

Revision 1309 - Directory Listing - [select for diffs]
Modified Fri Jun 25 20:10:53 2004 UTC (21 years, 9 months ago) by chrisfen
Diff to previous 1308 (colored)

Coefficients are now multiplied by the normalization factor - no longer do we need normalization in the visualizer

Revision 1308 - Directory Listing - [select for diffs]
Modified Fri Jun 25 18:58:12 2004 UTC (21 years, 9 months ago) by chrisfen
Diff to previous 1307 (colored)

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

Revision 1307 - Directory Listing - [select for diffs]
Modified Fri Jun 25 18:33:17 2004 UTC (21 years, 9 months ago) by gezelter
Diff to previous 1306 (colored)

atan2, not atan!

Revision 1306 - Directory Listing - [select for diffs]
Modified Fri Jun 25 17:54:51 2004 UTC (21 years, 9 months ago) by chrisfen
Diff to previous 1305 (colored)

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

Revision 1305 - Directory Listing - [select for diffs]
Modified Fri Jun 25 17:51:51 2004 UTC (21 years, 9 months ago) by chrisfen
Diff to previous 1304 (colored)

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

Revision 1304 - Directory Listing - [select for diffs]
Modified Thu Jun 24 23:07:12 2004 UTC (21 years, 9 months ago) by chrisfen
Diff to previous 1303 (colored)

Fixed the pdb files

Revision 1303 - Directory Listing - [select for diffs]
Modified Thu Jun 24 22:26:30 2004 UTC (21 years, 9 months ago) by chrisfen
Diff to previous 1302 (colored)

New cholesterol.pdb

Revision 1302 - Directory Listing - [select for diffs]
Modified Thu Jun 24 21:48:08 2004 UTC (21 years, 9 months ago) by chrisfen
Diff to previous 1301 (colored)

Added cholesterol

Revision 1301 - Directory Listing - [select for diffs]
Modified Thu Jun 24 21:21:04 2004 UTC (21 years, 9 months ago) by chrisfen
Diff to previous 1300 (colored)

More samples added

Revision 1300 - Directory Listing - [select for diffs]
Modified Thu Jun 24 19:06:47 2004 UTC (21 years, 9 months ago) by gezelter
Diff to previous 1299 (colored)

Fixes for visualizer for amira

Revision 1299 - Directory Listing - [select for diffs]
Modified Thu Jun 24 15:56:05 2004 UTC (21 years, 9 months ago) by gezelter
Diff to previous 1298 (colored)

work on visualizer

Revision 1298 - Directory Listing - [select for diffs]
Modified Thu Jun 24 15:47:52 2004 UTC (21 years, 9 months ago) by chrisfen
Diff to previous 1297 (colored)

Shape file output format adjusted

Revision 1297 - Directory Listing - [select for diffs]
Modified Thu Jun 24 15:35:59 2004 UTC (21 years, 9 months ago) by gezelter
Diff to previous 1296 (colored)

Added a few samples

Revision 1296 - Directory Listing - [select for diffs]
Modified Thu Jun 24 15:35:50 2004 UTC (21 years, 9 months ago) by gezelter
Diff to previous 1295 (colored)

got rid of sample PDB files.  Others will be added later in samples directory

Revision 1295 - Directory Listing - [select for diffs]
Modified Thu Jun 24 15:31:52 2004 UTC (21 years, 9 months ago) by gezelter
Diff to previous 1294 (colored)

renamed forcer, modified factorial, fixed makefile

Revision 1294 - Directory Listing - [select for diffs]
Modified Thu Jun 24 13:44:53 2004 UTC (21 years, 9 months ago) by chrisfen
Diff to previous 1293 (colored)

Removed some unnecessary C functions from the SHT code

Revision 1293 - Directory Listing - [select for diffs]
Modified Wed Jun 23 23:47:56 2004 UTC (21 years, 9 months ago) by chrisfen
Diff to previous 1292 (colored)

Added more friendly progress comments

Revision 1292 - Directory Listing - [select for diffs]
Modified Wed Jun 23 23:19:43 2004 UTC (21 years, 9 months ago) by chrisfen
Diff to previous 1291 (colored)

Spherical harmonic tranformations are fully integrated and working

Revision 1291 - Directory Listing - [select for diffs]
Modified Wed Jun 23 22:43:54 2004 UTC (21 years, 9 months ago) by gezelter
Diff to previous 1290 (colored)

Added evaluation stuff

Revision 1290 - Directory Listing - [select for diffs]
Modified Wed Jun 23 20:53:17 2004 UTC (21 years, 9 months ago) by gezelter
Diff to previous 1289 (colored)

Adding visualization parts

Revision 1289 - Directory Listing - [select for diffs]
Modified Wed Jun 23 20:48:08 2004 UTC (21 years, 9 months ago) by chrisfen
Diff to previous 1288 (colored)

Fixed linking specification issues

Revision 1288 - Directory Listing - [select for diffs]
Modified Wed Jun 23 20:28:39 2004 UTC (21 years, 9 months ago) by chrisfen
Diff to previous 1287 (colored)

touch up changes

Revision 1287 - Directory Listing - [select for diffs]
Modified Wed Jun 23 20:18:48 2004 UTC (21 years, 9 months ago) by chrisfen
Diff to previous 1286 (colored)

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

Revision 1286 - Directory Listing - [select for diffs]
Modified Tue Jun 22 20:38:04 2004 UTC (21 years, 9 months ago) by chrisfen
Diff to previous 1285 (colored)

Now prints out a .xyz file of the reference configuration

Revision 1285 - Directory Listing - [select for diffs]
Modified Tue Jun 22 18:04:58 2004 UTC (21 years, 9 months ago) by chrisfen
Diff to previous 1283 (colored)

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

Revision 1283 - Directory Listing - [select for diffs]
Modified Mon Jun 21 15:54:27 2004 UTC (21 years, 9 months ago) by gezelter
Diff to previous 1282 (colored)

a few bug fixes

Revision 1282 - Directory Listing - [select for diffs]
Modified Mon Jun 21 15:10:29 2004 UTC (21 years, 9 months ago) by chrisfen
Diff to previous 1281 (colored)

Fixed the grid builder rotation problems

Revision 1281 - Directory Listing - [select for diffs]
Modified Mon Jun 21 13:38:55 2004 UTC (21 years, 9 months ago) by chrisfen
Diff to previous 1280 (colored)

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

Revision 1280 - Directory Listing - [select for diffs]
Modified Fri Jun 18 19:40:31 2004 UTC (21 years, 9 months ago) by chrisfen
Diff to previous 1279 (colored)

Fixed XCode auto-indent to match XEmacs

Revision 1279 - Directory Listing - [select for diffs]
Modified Fri Jun 18 19:01:40 2004 UTC (21 years, 9 months ago) by chrisfen
Diff to previous 1278 (colored)

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

Revision 1278 - Directory Listing - [select for diffs]
Modified Thu Jun 17 21:35:22 2004 UTC (21 years, 9 months ago) by chrisfen
Diff to previous 1277 (colored)

GridBuilder updates grid vectors

Revision 1277 - Directory Listing - [select for diffs]
Modified Thu Jun 17 21:29:17 2004 UTC (21 years, 9 months ago) by chrisfen
Diff to previous 1276 (colored)

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

Revision 1276 - Directory Listing - [select for diffs]
Modified Thu Jun 17 21:27:38 2004 UTC (21 years, 9 months ago) by chrisfen
Diff to previous 1275 (colored)

Cleaned up unused variables.  Added findMaxExtent to RigidBody.cpp

Revision 1275 - Directory Listing - [select for diffs]
Modified Tue Jun 15 22:36:23 2004 UTC (21 years, 9 months ago) by chrisfen
Diff to previous 1274 (colored)

Added a bandwidth command-line option

Revision 1274 - Directory Listing - [select for diffs]
Modified Tue Jun 15 20:29:26 2004 UTC (21 years, 9 months ago) by gezelter
Diff to previous 1273 (colored)

bug fix on vdw files

Revision 1273 - Directory Listing - [select for diffs]
Modified Tue Jun 15 20:24:51 2004 UTC (21 years, 9 months ago) by gezelter
Diff to previous 1272 (colored)

fixed a subdirs bug

Revision 1272 - Directory Listing - [select for diffs]
Modified Tue Jun 15 20:23:13 2004 UTC (21 years, 9 months ago) by gezelter
Diff to previous 1271 (colored)

configure isn't really necessary

Revision 1271 - Directory Listing - [select for diffs]
Modified Tue Jun 15 20:20:36 2004 UTC (21 years, 9 months ago) by gezelter
Diff to previous 1247 (colored)

Major changes for rigidbodies

Revision 1247 - Directory Listing - [select for diffs]
Modified Fri Jun 4 16:26:37 2004 UTC (21 years, 10 months ago) by gezelter
Diff to previous 1244 (colored)

Fixes

Revision 1244 - Directory Listing - [select for diffs]
Modified Fri Jun 4 16:21:23 2004 UTC (21 years, 10 months ago) by gezelter
Diff to previous 1243 (colored)

Migrated vdw files from OOPSE

Revision 1243 - Directory Listing - [select for diffs]
Modified Fri Jun 4 16:19:16 2004 UTC (21 years, 10 months ago) by gezelter
Diff to previous 1242 (colored)

fixing for a separate existence

Revision 1242 - Directory Listing - [select for diffs]
Modified Fri Jun 4 16:13:45 2004 UTC (21 years, 10 months ago) by gezelter
Diff to previous 1240 (colored)

forcer was a binary

Revision 1240 - Directory Listing - [select for diffs]
Added Fri Jun 4 16:11:27 2004 UTC (21 years, 10 months ago) by gezelter

Initial import of SHAPES code

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