some work on trying to find the compression bug

Revision 850 - (view) (annotate) - [select for diffs]
Modified Mon Nov 3 22:07:17 2003 UTC (21 years, 7 months ago) by mmeineke
File length: 6573 byte(s)
Diff to previous 848

begun work on removing templates and most of standard template library from OOPSE.

This commit was manufactured by cvs2svn to create branch 'new-templateless'.

Revision 845 - (view) (annotate) - [select for diffs]
Modified Thu Oct 30 18:59:20 2003 UTC (21 years, 7 months ago) by gezelter
Original Path: trunk/OOPSE/libmdtools/SimInfo.hpp
File length: 6628 byte(s)
Diff to previous 841 , to selected 848

bug fixes for rList problems

som efixes to the way rcut is setup, as well as additional debugging comments.

Revision 836 - (view) (annotate) - [select for diffs]
Modified Tue Oct 28 22:25:46 2003 UTC (21 years, 7 months ago) by mmeineke
Original Path: trunk/OOPSE/libmdtools/SimInfo.hpp
File length: 6493 byte(s)
Diff to previous 823 , to selected 848

did a complete overhaul of how c calls fortran. All function pointers and fortran calls are rigidly typecast now.

added routines for the sysbuilder to work with simSetup

Revision 797 - (view) (annotate) - [select for diffs]
Modified Fri Oct 3 22:02:04 2003 UTC (21 years, 8 months ago) by mmeineke
Original Path: trunk/OOPSE/libmdtools/SimInfo.hpp
File length: 6549 byte(s)
Diff to previous 790 , to selected 848

changed the formating ogf the error statements in simError

added a function to get the maxCutoff

fixed a lot of warnings and errors found with SUN's SUNWspro.s1s7

Revision 787 - (view) (annotate) - [select for diffs]
Modified Thu Sep 25 19:27:15 2003 UTC (21 years, 8 months ago) by mmeineke
Original Path: trunk/OOPSE/libmdtools/SimInfo.hpp
File length: 6481 byte(s)
Diff to previous 781 , to selected 848

cleaned things with gcc -Wall and g++ -Wall

fix bug in calculating maxCutoff

Revision 767 - (view) (annotate) - [select for diffs]
Modified Tue Sep 16 20:02:11 2003 UTC (21 years, 9 months ago) by tim
Original Path: trunk/OOPSE/libmdtools/SimInfo.hpp
File length: 6367 byte(s)
Diff to previous 763 , to selected 848

fixed ecr grow in SimInfo

fixed conserved quantity in NPT (Still some small bug)

NPTi appears very stable.

add conserved quantity to statWriter
fix bug of vector wrapping at NPTi

Revision 746 - (view) (annotate) - [select for diffs]
Modified Thu Sep 4 21:48:35 2003 UTC (21 years, 9 months ago) by mmeineke
Original Path: trunk/OOPSE/libmdtools/SimInfo.hpp
File length: 6229 byte(s)
Diff to previous 708 , to selected 848

added resetTime to the Global namespace.

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

user can setup seed in bass file now, if he does not specify any value for
seed, oopse will take the value of seconds of system time as seed

Revision 675 - (view) (annotate) - [select for diffs]
Modified Mon Aug 11 19:38:44 2003 UTC (21 years, 10 months ago) by mmeineke
Original Path: trunk/OOPSE/libmdtools/SimInfo.hpp
File length: 5933 byte(s)
Diff to previous 674 , to selected 848

Added zConstraint into the BASS language syntax.

changed the number of degrees of freedom to account for zConstreints

Revision 670 - (view) (annotate) - [select for diffs]
Modified Thu Aug 7 21:47:18 2003 UTC (21 years, 10 months ago) by mmeineke
Original Path: trunk/OOPSE/libmdtools/SimInfo.hpp
File length: 5873 byte(s)
Diff to previous 660 , to selected 848

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

add index range checking into ZConstraint

Revision 658 - (view) (annotate) - [select for diffs]
Modified Thu Jul 31 15:35:07 2003 UTC (21 years, 10 months ago) by tim
Original Path: trunk/OOPSE/libmdtools/SimInfo.hpp
File length: 5759 byte(s)
Diff to previous 644 , to selected 848

 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 (21 years, 10 months ago) by mmeineke
Original Path: trunk/OOPSE/libmdtools/SimInfo.hpp
File length: 5458 byte(s)
Diff to previous 637 , to selected 848

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 (21 years, 11 months ago) by mmeineke
Original Path: trunk/OOPSE/libmdtools/SimInfo.hpp
File length: 5168 byte(s)
Diff to previous 621 , to selected 848

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 (21 years, 11 months ago) by mmeineke
Original Path: trunk/OOPSE/libmdtools/SimInfo.hpp
File length: 4565 byte(s)
Diff to previous 588 , to selected 848

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 (21 years, 11 months ago) by gezelter
Original Path: trunk/OOPSE/libmdtools/SimInfo.hpp
File length: 4456 byte(s)
Diff to previous 572 , to selected 848

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, 11 months ago) by mmeineke
Original Path: trunk/OOPSE/libmdtools/SimInfo.hpp
File length: 4417 byte(s)
Diff to previous 568 , to selected 848

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 (22 years ago) by mmeineke
Original Path: trunk/OOPSE/libmdtools/SimInfo.hpp
File length: 3669 byte(s)
Diff to previous 483 , to selected 848

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 (22 years, 2 months ago) by gezelter
Original Path: trunk/OOPSE/libmdtools/SimInfo.hpp
File length: 3592 byte(s)
Diff to previous 457 , to selected 848

Changes for Extended System

Fixes for ExtendedSystem

Revision 427 - (view) (annotate) - [select for diffs]
Modified Thu Mar 27 20:48:37 2003 UTC (22 years, 2 months ago) by mmeineke
Original Path: trunk/OOPSE/libmdtools/SimInfo.hpp
File length: 3351 byte(s)
Diff to previous 422 , to selected 848

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 (22 years, 2 months ago) by mmeineke
Original Path: trunk/OOPSE/libmdtools/SimInfo.hpp
File length: 3416 byte(s)
Diff to previous 394 , to selected 848

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 (22 years, 2 months ago) by mmeineke
Original Path: trunk/OOPSE/libmdtools/SimInfo.hpp
File length: 3352 byte(s)
Copied from: branches/mmeineke/OOPSE/libmdtools/SimInfo.hpp revision 377
Diff to previous 377 , to selected 848

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