Revision 746 - (view) (annotate) - [select for diffs]
Modified Thu Sep 4 21:48:35 2003 UTC (20 years, 9 months ago) by mmeineke
File length: 9704 byte(s)
Diff to previous 738 , to selected 378

added resetTime to the Global namespace.

added ability to reset the integrators in the NVT and NPT family.

fix a bug at MPI version of PolicyByMass

Revision 718 - (view) (annotate) - [select for diffs]
Modified Mon Aug 25 21:51:30 2003 UTC (20 years, 10 months ago) by gezelter
File length: 9703 byte(s)
Diff to previous 671 , to selected 378

*** empty log message ***

 fixed a deprcated instance of Atom::setZ and Atom::getZ in ZConstaint.

Revision 670 - (view) (annotate) - [select for diffs]
Modified Thu Aug 7 21:47:18 2003 UTC (20 years, 10 months ago) by mmeineke
File length: 9633 byte(s)
Diff to previous 658 , to selected 378

switched SimInfo to use a system configuration from SimState rather than arrays from Atom

 Added Z constraint.

Revision 653 - (view) (annotate) - [select for diffs]
Modified Fri Jul 25 20:00:17 2003 UTC (20 years, 11 months ago) by chuckv
File length: 9536 byte(s)
Diff to previous 648 , to selected 378

Added eam to simSetup and added changecutoffeam.

Finished most code for eam....

Revision 645 - (view) (annotate) - [select for diffs]
Modified Tue Jul 22 19:54:52 2003 UTC (20 years, 11 months ago) by tim
File length: 9458 byte(s)
Diff to previous 631 , to selected 378

*** empty log message ***

Added massive changes for eam....

Revision 626 - (view) (annotate) - [select for diffs]
Modified Wed Jul 16 21:30:56 2003 UTC (20 years, 11 months ago) by mmeineke
File length: 8992 byte(s)
Diff to previous 616 , to selected 378

Changed how cutoffs were handled from C. Now notifyCutoffs in Fortran notifies those who need the information of any changes to cutoffs.

cleaned up simSetup

Revision 605 - (view) (annotate) - [select for diffs]
Modified Tue Jul 15 03:27:24 2003 UTC (20 years, 11 months ago) by gezelter
File length: 8478 byte(s)
Diff to previous 604 , to selected 378

Bugfix in NPTim, fixes for NPTfm

Checking in changes for NPTim

Revision 597 - (view) (annotate) - [select for diffs]
Modified Mon Jul 14 21:28:54 2003 UTC (20 years, 11 months ago) by mmeineke
File length: 8438 byte(s)
Diff to previous 596 , to selected 378

found a bug. Unit vectors were not being updated

Working on NPTim

Revision 578 - (view) (annotate) - [select for diffs]
Modified Wed Jul 9 02:15:29 2003 UTC (20 years, 11 months ago) by gezelter
File length: 8438 byte(s)
Diff to previous 574 , to selected 378

Fixes for both NPTf and NPTi

NPTi

Revision 573 - (view) (annotate) - [select for diffs]
Modified Thu Jul 3 19:41:26 2003 UTC (21 years ago) by mmeineke
File length: 8400 byte(s)
Diff to previous 572 , to selected 378

 cleaned up the dependecy scripts in the makefiles

fixed the bugs introduced by switching the periodic box to a matrix

Revision 561 - (view) (annotate) - [select for diffs]
Modified Fri Jun 20 20:29:36 2003 UTC (21 years ago) by mmeineke
File length: 8374 byte(s)
Diff to previous 559 , to selected 378

Most of the integrator and NVT seem to be working now.

slowly converting to new integrator and forcefield names.

Revision 466 - (view) (annotate) - [select for diffs]
Modified Mon Apr 7 14:30:36 2003 UTC (21 years, 2 months ago) by gezelter
File length: 8347 byte(s)
Diff to previous 462 , to selected 378

Added ExtendedSystem infrastructure for NPT and NVT calculations

bug fixes for compilation

Revision 460 - (view) (annotate) - [select for diffs]
Modified Fri Apr 4 22:22:30 2003 UTC (21 years, 3 months ago) by chuckv
File length: 8237 byte(s)
Diff to previous 447 , to selected 378

Breaking c and fortran, c gets smarter, fortran gets dumber...

fixed some small things with simError.h

Revision 425 - (view) (annotate) - [select for diffs]
Modified Thu Mar 27 20:39:09 2003 UTC (21 years, 3 months ago) by mmeineke
File length: 7851 byte(s)
Diff to previous 424 , to selected 378

 fixed the makefile

fixing some compile time bugs

Revision 411 - (view) (annotate) - [select for diffs]
Modified Wed Mar 26 21:24:08 2003 UTC (21 years, 3 months ago) by gezelter
File length: 7878 byte(s)
Diff to previous 386 , to selected 378

Added Atom.cpp and Exclude.cpp

Fixed F_MACH_DEP bug

Revision 385 - (view) (annotate) - [select for diffs]
Modified Fri Mar 21 20:37:58 2003 UTC (21 years, 3 months ago) by gezelter
File length: 7805 byte(s)
Diff to previous 379 , to selected 378

Makefile fixes, directory re-org, autoconf fixes

Makefile fixes for depends

Revision 378 - (view) (annotate) - [selected]
Modified Fri Mar 21 17:42:12 2003 UTC (21 years, 3 months ago) by mmeineke
File length: 7713 byte(s)
Copied from: branches/mmeineke/OOPSE/libmdtools/Makefile revision 377
Diff to previous 377

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