Revision 658 - (view) (annotate) - [select for diffs]
Modified Thu Jul 31 15:35:07 2003 UTC (20 years, 11 months ago) by tim
File length: 5759 byte(s)
Diff to previous 644

 Added Z constraint.

Fixed a current time initialization bug in InitFromFile.

Revision 643 - (view) (annotate) - [select for diffs]
Modified Mon Jul 21 21:27:40 2003 UTC (20 years, 11 months ago) by mmeineke
File length: 5458 byte(s)
Diff to previous 637

some initial changes to Dumpwriter and friends to accomadate random file access

Started work on a DumpReader

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: 5168 byte(s)
Diff to previous 621

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

more fixes for box changes

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: 4565 byte(s)
Diff to previous 588

found a bug. Unit vectors were not being updated

Bunch of 1-d array -> 2-d array stuff

Revision 574 - (view) (annotate) - [select for diffs]
Modified Tue Jul 8 20:56:10 2003 UTC (20 years, 11 months ago) by gezelter
File length: 4456 byte(s)
Diff to previous 572

NPTi

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

Revision 569 - (view) (annotate) - [select for diffs]
Modified Tue Jul 1 21:33:45 2003 UTC (21 years ago) by mmeineke
File length: 4417 byte(s)
Diff to previous 568

working on adding the box matrix to everything.

Updated the ChangeLog, and Converted most of the SImInfo to use non-Isotropic
boxes. wrapVector needs to be finished.

Revision 542 - (view) (annotate) - [select for diffs]
Modified Fri May 30 21:31:48 2003 UTC (21 years, 1 month ago) by mmeineke
File length: 3669 byte(s)
Diff to previous 483

currently modifiying Symplectic to become the basic integrator.

fixes for NPT and NVT

Revision 458 - (view) (annotate) - [select for diffs]
Modified Fri Apr 4 19:47:19 2003 UTC (21 years, 2 months ago) by gezelter
File length: 3592 byte(s)
Diff to previous 457

Changes for Extended System

Fixes for ExtendedSystem

Revision 427 - (view) (annotate) - [select for diffs]
Modified Thu Mar 27 20:48:37 2003 UTC (21 years, 3 months ago) by mmeineke
File length: 3351 byte(s)
Diff to previous 422

fixed a few more bugs.

finished updating SimSetup to initialize and use the new MPI division of labour, and Molecule class

Revision 412 - (view) (annotate) - [select for diffs]
Modified Wed Mar 26 21:50:33 2003 UTC (21 years, 3 months ago) by mmeineke
File length: 3416 byte(s)
Diff to previous 394

still working on the SimSetup routine. also fixed some things in Exclude.hpp

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: 3352 byte(s)
Copied from: branches/mmeineke/OOPSE/libmdtools/SimInfo.hpp 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