Revision 1260 - (view) (annotate) - [select for diffs]
Modified Fri Jun 11 14:13:54 2004 UTC (20 years ago) by gezelter
File length: 41917 byte(s)
Diff to previous 1252 , to selected 659

Added forceFieldVariant global

Fixes from gcc -Wall

Revision 1210 - (view) (annotate) - [select for diffs]
Modified Tue Jun 1 14:27:28 2004 UTC (20 years, 1 month ago) by chrisfen
File length: 41450 byte(s)
Diff to previous 1209 , to selected 659

Added useLiquidThermInt keyword and changed useThermInt to useSolidThermInt

Paving the way for separate solid and liquid thermodynamic integration routines

Revision 1188 - (view) (annotate) - [select for diffs]
Modified Sat May 22 18:17:05 2004 UTC (20 years, 1 month ago) by chrisfen
File length: 40371 byte(s)
Diff to previous 1181 , to selected 659

Added Bass keyword useThermInt.

Hopefully this commit included the bass keywords

Revision 1153 - (view) (annotate) - [select for diffs]
Modified Tue May 11 04:21:52 2004 UTC (20 years, 2 months ago) by gezelter
File length: 37863 byte(s)
Diff to previous 1137 , to selected 659

BASS changes for adding CutoffGroups to molecules.  Also restructured
the plethora of cutoff radii into one cutoffRadius and one
switchingRadius.  Also removed the useMolecularCutoffs keyword

useMolecularCutoffs added to Globals

Revision 1135 - (view) (annotate) - [select for diffs]
Modified Mon Apr 26 21:16:07 2004 UTC (20 years, 2 months ago) by mmeineke
File length: 38497 byte(s)
Diff to previous 1099 , to selected 659

modified the defaults for the system init time and system init state.

Changes for RigidBody dynamics

Revision 1093 - (view) (annotate) - [select for diffs]
Modified Wed Mar 17 14:22:59 2004 UTC (20 years, 3 months ago) by tim
File length: 38257 byte(s)
Diff to previous 1091 , to selected 659

incorporate SMD into ZConstraint,it does not sound a good choice, next commit will seperate SMD and ZConstraint

ZConstraint now can support sequential moving. Refactorying is needed to support SMD in ZConstraint

Revision 1066 - (view) (annotate) - [select for diffs]
Modified Tue Feb 24 16:36:33 2004 UTC (20 years, 4 months ago) by tim
File length: 35992 byte(s)
Diff to previous 1035 , to selected 659

*** empty log message ***

Single version of energy minimization for argon is working, need to add constraint

Revision 1031 - (view) (annotate) - [select for diffs]
Modified Fri Feb 6 18:58:06 2004 UTC (20 years, 5 months ago) by tim
File length: 35961 byte(s)
Diff to previous 957 , to selected 659

Add some lines into global.cpp to make it work with energy minimization

BASS changes to add RigidBodies and LJrcut

Revision 855 - (view) (annotate) - [select for diffs]
Modified Thu Nov 6 22:01:37 2003 UTC (20 years, 8 months ago) by mmeineke
File length: 28927 byte(s)
Diff to previous 828 , to selected 659

added the following parameters to BASS:
   * useInitialExtendedSystemState
   * orthoBoxTolerance
   * useIntiTime => useInitialTime

replace c++ header stuff with more portable c header stuff
Also, mod file fixes and portability changes

Revision 811 - (view) (annotate) - [select for diffs]
Modified Tue Oct 21 19:33:19 2003 UTC (20 years, 8 months ago) by mmeineke
File length: 27497 byte(s)
Diff to previous 747 , to selected 659

added useInitTime to the BASS syntax.
   * useInitTime = false: sets the origin time to 0.0 regardless of the time stamp in the .init file
   * default=> useInitTime = true;

Changes to autoconf / configure method of configuring OOPSE

Revision 745 - (view) (annotate) - [select for diffs]
Modified Thu Sep 4 21:48:07 2003 UTC (20 years, 10 months ago) by mmeineke
File length: 26802 byte(s)
Diff to previous 704 , to selected 659

added resetTime to the Global namespace.

bug fixed in ghost bend class

Revision 699 - (view) (annotate) - [select for diffs]
Modified Fri Aug 15 19:24:13 2003 UTC (20 years, 10 months ago) by tim
File length: 25523 byte(s)
Diff to previous 693 , to selected 659

Tested MPI version of Z-Constraint Method

harmonic potential & z-contraint method

Revision 689 - (view) (annotate) - [select for diffs]
Modified Tue Aug 12 19:56:49 2003 UTC (20 years, 10 months ago) by tim
File length: 24746 byte(s)
Diff to previous 682 , to selected 659

debugging globals

added harmonical potential to z-constraint method

Revision 675 - (view) (annotate) - [select for diffs]
Modified Mon Aug 11 19:38:44 2003 UTC (20 years, 10 months ago) by mmeineke
File length: 24031 byte(s)
Diff to previous 659

Added zConstraint into the BASS language syntax.

added z-constraint parameters to the globals

Revision 655 - (view) (annotate) - [select for diffs]
Modified Tue Jul 29 16:32:06 2003 UTC (20 years, 11 months ago) by mmeineke
File length: 21277 byte(s)
Diff to previous 579 , to selected 659

*** empty log message ***

Removed Qmass

Revision 481 - (view) (annotate) - [select for diffs]
Modified Tue Apr 8 21:35:49 2003 UTC (21 years, 3 months ago) by gezelter
File length: 21831 byte(s)
Diff to previous 474 , to selected 659

Fixes for NPT / NVT

Fixes for NPT and NVT

Revision 465 - (view) (annotate) - [select for diffs]
Modified Mon Apr 7 14:30:12 2003 UTC (21 years, 3 months ago) by gezelter
File length: 19841 byte(s)
Diff to previous 394 , to selected 659

Added targetPressure to BASS

electrostatic changes for dipole / RF separation

Revision 378 - (view) (annotate) - [select for diffs]
Modified Fri Mar 21 17:42:12 2003 UTC (21 years, 3 months ago) by mmeineke
File length: 17772 byte(s)
Copied from: branches/mmeineke/OOPSE/libBASS/Globals.cpp revision 377
Diff to previous 377 , to selected 659

This commit was generated by cvs2svn to compensate for changes in r377,
which included commits to RCS files with non-trunk default branches.

New OOPSE Tree