[ViewVC] Log of: group/trunk/OOPSE-3.0/src/UseTheForce/doForces.F90

Revision 2285 - (view) (annotate) - [select for diffs]
Modified Wed Sep 7 20:46:46 2005 UTC (19 years, 8 months ago) by gezelter
File length: 42015 byte(s)
Diff to previous 2284

adding c-side interface to change cutoff Policy

Revision 2284 - (view) (annotate) - [select for diffs]
Modified Wed Sep 7 19:18:54 2005 UTC (19 years, 8 months ago) by gezelter
File length: 41962 byte(s)
Diff to previous 2282

Some bug hunting

Revision 2282 - (view) (annotate) - [select for diffs]
Modified Tue Sep 6 17:32:42 2005 UTC (19 years, 8 months ago) by chuckv
File length: 41959 byte(s)
Diff to previous 2281

Added allocation for gtypeCutoffmap etc..

Revision 2281 - (view) (annotate) - [select for diffs]
Modified Thu Sep 1 22:56:20 2005 UTC (19 years, 8 months ago) by gezelter
File length: 41743 byte(s)
Diff to previous 2280

initialized atomTypeMaxCutoff(i) to zero

Revision 2280 - (view) (annotate) - [select for diffs]
Modified Thu Sep 1 20:17:55 2005 UTC (19 years, 8 months ago) by gezelter
File length: 41725 byte(s)
Diff to previous 2279

wrote createGtypeCutoffMap

Revision 2279 - (view) (annotate) - [select for diffs]
Modified Tue Aug 30 18:23:50 2005 UTC (19 years, 8 months ago) by chrisfen
File length: 39695 byte(s)
Diff to previous 2277

made some changes for implementing the wolf potential

Revision 2277 - (view) (annotate) - [select for diffs]
Modified Fri Aug 26 21:30:41 2005 UTC (19 years, 8 months ago) by chrisfen
File length: 39324 byte(s)
Diff to previous 2275

added some probably nonfunctional get*cut routines

Revision 2275 - (view) (annotate) - [select for diffs]
Modified Fri Aug 26 16:36:16 2005 UTC (19 years, 8 months ago) by gezelter
File length: 39197 byte(s)
Diff to previous 2274

fixing some of the problems in the interactionHash and gtypeCutoff routines

Revision 2274 - (view) (annotate) - [select for diffs]
Modified Wed Aug 17 15:26:42 2005 UTC (19 years, 8 months ago) by gezelter
File length: 38984 byte(s)
Diff to previous 2273

added fCutoffPolicy.h

Revision 2273 - (view) (annotate) - [select for diffs]
Modified Thu Aug 11 21:04:03 2005 UTC (19 years, 8 months ago) by gezelter
File length: 37525 byte(s)
Diff to previous 2270

breakage in progress

Revision 2270 - (view) (annotate) - [select for diffs]
Modified Tue Aug 9 22:33:37 2005 UTC (19 years, 8 months ago) by gezelter
File length: 36281 byte(s)
Diff to previous 2269

Breaky Breaky BREAKY breaky breaky

Revision 2269 - (view) (annotate) - [select for diffs]
Modified Tue Aug 9 19:40:56 2005 UTC (19 years, 8 months ago) by chuckv
File length: 42998 byte(s)
Diff to previous 2268

In process of re-write for group based cutoff....

Revision 2268 - (view) (annotate) - [select for diffs]
Modified Fri Jul 29 19:38:27 2005 UTC (19 years, 9 months ago) by gezelter
File length: 42654 byte(s)
Diff to previous 2267

fixes in progress

Revision 2267 - (view) (annotate) - [select for diffs]
Modified Fri Jul 29 17:34:06 2005 UTC (19 years, 9 months ago) by tim
File length: 42096 byte(s)
Diff to previous 2266

fix a bug which does not update me_i and me_j correctly

Revision 2266 - (view) (annotate) - [select for diffs]
Modified Thu Jul 28 22:12:45 2005 UTC (19 years, 9 months ago) by chuckv
File length: 42028 byte(s)
Diff to previous 2262

Changed cutoffs... Segfaults nicely now...

Revision 2262 - (view) (annotate) - [select for diffs]
Modified Sun Jul 3 20:53:43 2005 UTC (19 years, 10 months ago) by chuckv
File length: 41596 byte(s)
Diff to previous 2261

Added subroutine to set cuttoff for Interaction map and function in simulation.F90 to determine if a particular atype is present in a simulation.

Revision 2261 - (view) (annotate) - [select for diffs]
Modified Tue Jun 28 13:58:45 2005 UTC (19 years, 10 months ago) by gezelter
File length: 38404 byte(s)
Diff to previous 2260

*** empty log message ***

Revision 2260 - (view) (annotate) - [select for diffs]
Modified Mon Jun 27 22:21:37 2005 UTC (19 years, 10 months ago) by chuckv
File length: 40921 byte(s)
Diff to previous 2259

More breaking and destruction of force code. Does not build at this point...

Revision 2259 - (view) (annotate) - [select for diffs]
Modified Mon Jun 27 21:01:36 2005 UTC (19 years, 10 months ago) by gezelter
File length: 37429 byte(s)
Diff to previous 2250

Breaky breaky!

Revision 2250 - (view) (annotate) - [select for diffs]
Modified Sun May 29 21:15:52 2005 UTC (19 years, 11 months ago) by chrisfen
File length: 38434 byte(s)
Diff to previous 2231

Removed balance from doForces

Revision 2231 - (view) (annotate) - [select for diffs]
Modified Wed May 18 18:31:40 2005 UTC (19 years, 11 months ago) by chrisfen
File length: 38454 byte(s)
Diff to previous 2229

Modifications to temper the dipolar strength in the first solvation shell for tap

Revision 2229 - (view) (annotate) - [select for diffs]
Modified Tue May 17 22:35:01 2005 UTC (19 years, 11 months ago) by chrisfen
File length: 38399 byte(s)
Diff to previous 2226

Modifications to tap.  Also correcting changes to the previous merge that were not caught

Revision 2226 - (view) (annotate) - [select for diffs]
Modified Tue May 17 02:09:25 2005 UTC (19 years, 11 months ago) by kdaily
File length: 38040 byte(s)
Diff to previous 2220

added gb

Revision 2220 - (view) (annotate) - [select for diffs]
Modified Thu May 5 14:47:35 2005 UTC (20 years ago) by chrisfen
File length: 38399 byte(s)
Diff to previous 2211

OOPSE setup for TAP water.  It's not parametrized, but OOPSE will now let me run it...

Revision 2211 - (view) (annotate) - [select for diffs]
Modified Thu Apr 21 14:12:19 2005 UTC (20 years ago) by chrisfen
File length: 37511 byte(s)
Diff to previous 2204

Shapes is limping along with a array bounds overwrite (I think...). At least the parser loads the forcefield fine...

Revision 2204 - (view) (annotate) - [select for diffs]
Modified Fri Apr 15 22:04:00 2005 UTC (20 years ago) by gezelter
File length: 37189 byte(s)
Diff to previous 2129

xemacs has been drafted to perform our indentation services

Revision 2129 - (view) (annotate) - [select for diffs]
Modified Mon Mar 21 20:51:10 2005 UTC (20 years, 1 month ago) by chrisfen
File length: 38042 byte(s)
Diff to previous 2085

Make sure electrostatic_module provides data for reaction_field

Revision 2085 - (view) (annotate) - [select for diffs]
Modified Tue Mar 8 21:05:46 2005 UTC (20 years, 2 months ago) by gezelter
File length: 38054 byte(s)
Diff to previous 1948

electrostatic unification project

Revision 1948 - (view) (annotate) - [select for diffs]
Modified Fri Jan 14 20:31:16 2005 UTC (20 years, 3 months ago) by gezelter
File length: 37543 byte(s)
Diff to previous 1930

separating modules and C/Fortran interface subroutines

Revision 1930 - (view) (annotate) - [select for diffs]
Modified Wed Jan 12 22:41:40 2005 UTC (20 years, 3 months ago) by gezelter
File length: 38979 byte(s)
Diff to previous 1729

merging new_design branch into OOPSE-2.0

Revision 1729 - (view) (annotate) - [select for diffs]
Modified Thu Nov 11 21:46:29 2004 UTC (20 years, 5 months ago) by chrisfen
File length: 36759 byte(s)
Diff to previous 1706

Got rid of some write statements

Revision 1706 - (view) (annotate) - [select for diffs]
Modified Thu Nov 4 16:20:28 2004 UTC (20 years, 6 months ago) by gezelter
File length: 36757 byte(s)
Diff to previous 1688

fixed useXXX in the entry_plug so that it only is
set if the atoms really are in the simulation

Revision 1688 - (view) (annotate) - [select for diffs]
Modified Fri Oct 29 22:28:12 2004 UTC (20 years, 6 months ago) by chrisfen
File length: 36653 byte(s)
Diff to previous 1650

shapes rcut calculator added

Revision 1650 - (view) (annotate) - [select for diffs]
Modified Tue Oct 26 22:24:52 2004 UTC (20 years, 6 months ago) by gezelter
File length: 36661 byte(s)
Diff to previous 1636

forcefield refactoring for shapes

Revision 1636 - (view) (annotate) - [select for diffs]
Modified Fri Oct 22 22:54:01 2004 UTC (20 years, 6 months ago) by chrisfen
File length: 36663 byte(s)
Diff to previous 1634

fixey fixey the breakey breakey

Revision 1634 - (view) (annotate) - [select for diffs]
Modified Fri Oct 22 21:21:02 2004 UTC (20 years, 6 months ago) by gezelter
File length: 36650 byte(s)
Diff to previous 1628

fixey fixey

Revision 1628 - (view) (annotate) - [select for diffs]
Modified Thu Oct 21 20:15:31 2004 UTC (20 years, 6 months ago) by gezelter
File length: 34256 byte(s)
Diff to previous 1610

Breaky Breaky.   Fixey Fixey.

Revision 1610 - (view) (annotate) - [select for diffs]
Added Wed Oct 20 04:19:55 2004 UTC (20 years, 6 months ago) by gezelter
File length: 35282 byte(s)

Fortran name cleanup continues

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