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root/group/trunk/OOPSE/libmdtools/SimInfo.hpp
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: 6611 byte(s)
Diff to previous 941 
Add some lines into global.cpp to make it work with energy minimization
Revision 941 - (view) (annotate) - [select for diffs]
Modified Tue Jan 13 23:01:43 2004 UTC (20 years, 5 months ago) by gezelter
File length: 6512 byte(s)
Diff to previous 859 
Changes for adding direct charge-charge interactions (with switching function)
Revision 859 - (view) (annotate) - [select for diffs]
Modified Mon Nov 10 21:50:36 2003 UTC (20 years, 7 months ago) by mmeineke
File length: 6493 byte(s)
Diff to previous 855 
reordered the rcut/ecr/boxSize initialization

removed the rcut/ecr shrink and grow algorithm. the simulation will now exit when it runs into rcut or ecr.
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: 6678 byte(s)
Diff to previous 845 
added the following parameters to BASS:
   * useInitialExtendedSystemState
   * orthoBoxTolerance
   * useIntiTime => useInitialTime
Revision 845 - (view) (annotate) - [select for diffs]
Modified Thu Oct 30 18:59:20 2003 UTC (20 years, 8 months ago) by gezelter
File length: 6628 byte(s)
Diff to previous 841 
bug fixes for rList problems
Revision 841 - (view) (annotate) - [select for diffs]
Modified Wed Oct 29 17:55:28 2003 UTC (20 years, 8 months ago) by mmeineke
File length: 6627 byte(s)
Diff to previous 836 
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 (20 years, 8 months ago) by mmeineke
File length: 6493 byte(s)
Diff to previous 823 
did a complete overhaul of how c calls fortran. All function pointers and fortran calls are rigidly typecast now.
Revision 823 - (view) (annotate) - [select for diffs]
Modified Mon Oct 27 22:07:48 2003 UTC (20 years, 8 months ago) by mmeineke
File length: 6550 byte(s)
Diff to previous 797 
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 (20 years, 9 months ago) by mmeineke
File length: 6549 byte(s)
Diff to previous 790 
changed the formating ogf the error statements in simError

added a function to get the maxCutoff
Revision 790 - (view) (annotate) - [select for diffs]
Modified Mon Sep 29 21:16:11 2003 UTC (20 years, 9 months ago) by mmeineke
File length: 6497 byte(s)
Diff to previous 787 
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 (20 years, 9 months ago) by mmeineke
File length: 6481 byte(s)
Diff to previous 781 
cleaned things with gcc -Wall and g++ -Wall
Revision 781 - (view) (annotate) - [select for diffs]
Modified Mon Sep 22 23:07:57 2003 UTC (20 years, 9 months ago) by tim
File length: 6589 byte(s)
Diff to previous 767 
fix bug in calculating maxCutoff
Revision 767 - (view) (annotate) - [select for diffs]
Modified Tue Sep 16 20:02:11 2003 UTC (20 years, 9 months ago) by tim
File length: 6367 byte(s)
Diff to previous 763 
fixed ecr grow in SimInfo

fixed conserved quantity in NPT (Still some small bug)

NPTi appears very stable.
Revision 763 - (view) (annotate) - [select for diffs]
Modified Mon Sep 15 16:52:02 2003 UTC (20 years, 9 months ago) by tim
File length: 6265 byte(s)
Diff to previous 746 
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 (20 years, 10 months ago) by mmeineke
File length: 6229 byte(s)
Diff to previous 708 
added resetTime to the Global namespace.

added ability to reset the integrators in the NVT and NPT family.
Revision 708 - (view) (annotate) - [select for diffs]
Modified Wed Aug 20 22:23:34 2003 UTC (20 years, 10 months ago) by tim
File length: 6085 byte(s)
Diff to previous 675 
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 (20 years, 10 months ago) by mmeineke
File length: 5933 byte(s)
Diff to previous 674 
Added zConstraint into the BASS language syntax.
Revision 674 - (view) (annotate) - [select for diffs]
Modified Mon Aug 11 18:29:46 2003 UTC (20 years, 10 months ago) by mmeineke
File length: 5934 byte(s)
Diff to previous 670 
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 (20 years, 11 months ago) by mmeineke
File length: 5873 byte(s)
Diff to previous 660 
switched SimInfo to use a system configuration from SimState rather than arrays from Atom
Revision 660 - (view) (annotate) - [select for diffs]
Modified Thu Jul 31 19:59:34 2003 UTC (20 years, 11 months ago) by tim
File length: 5758 byte(s)
Diff to previous 658 
add index range checking into ZConstraint
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.
Revision 644 - (view) (annotate) - [select for diffs]
Modified Tue Jul 22 16:41:08 2003 UTC (20 years, 11 months ago) by mmeineke
File length: 5458 byte(s)
Diff to previous 643 
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
Revision 637 - (view) (annotate) - [select for diffs]
Modified Thu Jul 17 21:50:01 2003 UTC (20 years, 11 months ago) by gezelter
File length: 5354 byte(s)
Diff to previous 626 
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.
Revision 621 - (view) (annotate) - [select for diffs]
Modified Wed Jul 16 02:11:02 2003 UTC (20 years, 11 months ago) by gezelter
File length: 4581 byte(s)
Diff to previous 597 
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
Revision 588 - (view) (annotate) - [select for diffs]
Modified Thu Jul 10 17:10:56 2003 UTC (21 years ago) by gezelter
File length: 4443 byte(s)
Diff to previous 574 
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 ago) by gezelter
File length: 4456 byte(s)
Diff to previous 572 
NPTi
Revision 572 - (view) (annotate) - [select for diffs]
Modified Wed Jul 2 21:26:55 2003 UTC (21 years ago) by mmeineke
File length: 4423 byte(s)
Diff to previous 569 
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.
Revision 568 - (view) (annotate) - [select for diffs]
Modified Mon Jun 30 22:04:01 2003 UTC (21 years ago) by mmeineke
File length: 4403 byte(s)
Diff to previous 542 
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.
Revision 483 - (view) (annotate) - [select for diffs]
Modified Wed Apr 9 04:06:43 2003 UTC (21 years, 3 months ago) by gezelter
File length: 3665 byte(s)
Diff to previous 458 
fixes for NPT and NVT
Revision 458 - (view) (annotate) - [select for diffs]
Modified Fri Apr 4 19:47:19 2003 UTC (21 years, 3 months ago) by gezelter
File length: 3592 byte(s)
Diff to previous 457 
Changes for Extended System
Revision 457 - (view) (annotate) - [select for diffs]
Modified Fri Apr 4 19:16:11 2003 UTC (21 years, 3 months ago) by gezelter
File length: 3422 byte(s)
Diff to previous 427 
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.
Revision 422 - (view) (annotate) - [select for diffs]
Modified Thu Mar 27 19:21:42 2003 UTC (21 years, 3 months ago) by mmeineke
File length: 3350 byte(s)
Diff to previous 412 
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
Revision 394 - (view) (annotate) - [select for diffs]
Modified Mon Mar 24 21:55:34 2003 UTC (21 years, 3 months ago) by gezelter
File length: 3412 byte(s)
Diff to previous 378 
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.
Revision 377 - (view) (annotate) - [select for diffs]
Added Fri Mar 21 17:42:12 2003 UTC (21 years, 3 months ago) by mmeineke
Original Path: branches/mmeineke/OOPSE/libmdtools/SimInfo.hpp
File length: 3352 byte(s) 
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