[ViewVC] Log of: group/trunk/SHAPES

Revision 1361 - Directory Listing - [select for diffs]
Modified Tue Jul 20 20:22:43 2004 UTC (21 years, 10 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, 10 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, 10 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, 10 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, 10 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, 10 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, 10 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, 10 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, 10 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, 10 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, 10 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, 10 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, 10 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, 10 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, 10 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, 10 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, 10 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, 10 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, 10 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, 10 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, 10 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, 10 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, 10 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, 10 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, 10 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, 10 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, 10 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, 10 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, 10 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, 10 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, 10 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, 10 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, 10 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, 10 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, 11 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, 11 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, 11 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, 11 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, 11 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, 11 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, 11 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, 11 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, 11 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, 11 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, 11 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, 11 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, 11 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, 11 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, 11 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, 11 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, 11 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, 11 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, 11 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, 11 months ago) by gezelter

Initial import of SHAPES code

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