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

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

*** 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

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

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

*** 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

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

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

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

Fixes for both NPTf and NPTi

NPTi

Revision 573 - (view) (annotate) - [select for diffs]
Modified Thu Jul 3 19:41:26 2003 UTC (20 years, 11 months ago) by mmeineke
File length: 8400 byte(s)
Diff to previous 572

 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

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

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, 2 months ago) by chuckv
File length: 8237 byte(s)
Diff to previous 447

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

 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

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

Makefile fixes, directory re-org, autoconf fixes

Makefile fixes for depends

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: 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