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root/group/trunk/OOPSE/libmdtools/Integrator.hpp
Revision 843 - (view) (annotate) - [select for diffs]
Modified Wed Oct 29 20:41:39 2003 UTC (21 years, 6 months ago) by mmeineke
File length: 12496 byte(s)
Diff to previous 837 
fixed a stdlib.h include error in bass.l

fixed a little bug in the first time step, regarding the setting of ecr and est in fortran
Revision 837 - (view) (annotate) - [select for diffs]
Modified Wed Oct 29 00:19:10 2003 UTC (21 years, 6 months ago) by tim
File length: 12386 byte(s)
Diff to previous 812 
add chi and eta to the comment line of dump file.
Revision 812 - (view) (annotate) - [select for diffs]
Modified Wed Oct 22 21:17:32 2003 UTC (21 years, 6 months ago) by mmeineke
File length: 12235 byte(s)
Diff to previous 790 
added a new NPT integrator, NPTxyz. It scales the x, y, and z direction sepeartely. no box skew allowed.
Revision 790 - (view) (annotate) - [select for diffs]
Modified Mon Sep 29 21:16:11 2003 UTC (21 years, 7 months ago) by mmeineke
File length: 13987 byte(s)
Diff to previous 788 
fixed a lot of warnings and errors found with SUN's SUNWspro.s1s7
Revision 788 - (view) (annotate) - [select for diffs]
Modified Thu Sep 25 21:17:16 2003 UTC (21 years, 7 months ago) by mmeineke
File length: 13975 byte(s)
Diff to previous 782 
fixed some additional remarks from icc -w3 (extra verbose output)
Revision 782 - (view) (annotate) - [select for diffs]
Modified Tue Sep 23 20:34:31 2003 UTC (21 years, 7 months ago) by mmeineke
File length: 13976 byte(s)
Diff to previous 780 
Removed NPTfm from Integrator.hpp.

Some small syntax cleaning in NPTfm and SimSetup
Revision 780 - (view) (annotate) - [select for diffs]
Modified Mon Sep 22 21:23:25 2003 UTC (21 years, 7 months ago) by mmeineke
File length: 16946 byte(s)
Diff to previous 778 
Converted NPTf to work with the NPT base class.

Removed NPTfm and NPTim from cvs
Revision 778 - (view) (annotate) - [select for diffs]
Modified Fri Sep 19 20:00:27 2003 UTC (21 years, 7 months ago) by mmeineke
File length: 19462 byte(s)
Diff to previous 767 
added NPT base class. NPTi is up to date. NPTf is not.
Revision 767 - (view) (annotate) - [select for diffs]
Modified Tue Sep 16 20:02:11 2003 UTC (21 years, 7 months ago) by tim
File length: 18246 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 (21 years, 7 months ago) by tim
File length: 18215 byte(s)
Diff to previous 755 
add conserved quantity to statWriter
fix bug of vector wrapping at NPTi
Revision 755 - (view) (annotate) - [select for diffs]
Modified Tue Sep 9 20:35:25 2003 UTC (21 years, 7 months ago) by mmeineke
File length: 15752 byte(s)
Diff to previous 747 
updated the ChangeLog

added two new NPT integrators, they still need work.
Revision 747 - (view) (annotate) - [select for diffs]
Modified Fri Sep 5 21:28:52 2003 UTC (21 years, 7 months ago) by gezelter
File length: 13353 byte(s)
Diff to previous 746 
Changes to autoconf / configure method of configuring OOPSE
Revision 746 - (view) (annotate) - [select for diffs]
Modified Thu Sep 4 21:48:35 2003 UTC (21 years, 7 months ago) by mmeineke
File length: 13351 byte(s)
Diff to previous 738 
added resetTime to the Global namespace.

added ability to reset the integrators in the NVT and NPT family.
Revision 738 - (view) (annotate) - [select for diffs]
Modified Tue Sep 2 14:30:12 2003 UTC (21 years, 8 months ago) by tim
File length: 13061 byte(s)
Diff to previous 718 
fix a bug at MPI version of PolicyByMass
Revision 718 - (view) (annotate) - [select for diffs]
Modified Mon Aug 25 21:51:30 2003 UTC (21 years, 8 months ago) by gezelter
File length: 13054 byte(s)
Diff to previous 701 
*** empty log message ***
Revision 701 - (view) (annotate) - [select for diffs]
Modified Wed Aug 20 14:34:04 2003 UTC (21 years, 8 months ago) by tim
File length: 11955 byte(s)
Diff to previous 699 
reformmating ZConstraint and fixe bug of error msg printing
Revision 699 - (view) (annotate) - [select for diffs]
Modified Fri Aug 15 19:24:13 2003 UTC (21 years, 8 months ago) by tim
File length: 11076 byte(s)
Diff to previous 696 
Tested MPI version of Z-Constraint Method
Revision 696 - (view) (annotate) - [select for diffs]
Modified Thu Aug 14 16:16:39 2003 UTC (21 years, 8 months ago) by tim
File length: 9313 byte(s)
Diff to previous 693 
Stable ZConstraint with average force substraction strategy
Revision 693 - (view) (annotate) - [select for diffs]
Modified Wed Aug 13 19:21:53 2003 UTC (21 years, 8 months ago) by tim
File length: 9274 byte(s)
Diff to previous 682 
harmonic potential & z-contraint method
Revision 682 - (view) (annotate) - [select for diffs]
Modified Tue Aug 12 17:51:33 2003 UTC (21 years, 8 months ago) by tim
File length: 9227 byte(s)
Diff to previous 677 
added harmonical potential to z-constraint method
Revision 677 - (view) (annotate) - [select for diffs]
Modified Mon Aug 11 19:41:36 2003 UTC (21 years, 8 months ago) by tim
File length: 9169 byte(s)
Diff to previous 658 
added method of moving zconstraint molecules to specified positions
Revision 658 - (view) (annotate) - [select for diffs]
Modified Thu Jul 31 15:35:07 2003 UTC (21 years, 9 months ago) by tim
File length: 8660 byte(s)
Diff to previous 645 
 Added Z constraint.
Revision 645 - (view) (annotate) - [select for diffs]
Modified Tue Jul 22 19:54:52 2003 UTC (21 years, 9 months ago) by tim
File length: 7255 byte(s)
Diff to previous 605 
*** empty log message ***
Revision 605 - (view) (annotate) - [select for diffs]
Modified Tue Jul 15 03:27:24 2003 UTC (21 years, 9 months ago) by gezelter
File length: 7149 byte(s)
Diff to previous 604 
Bugfix in NPTim, fixes for NPTfm
Revision 604 - (view) (annotate) - [select for diffs]
Modified Tue Jul 15 03:08:00 2003 UTC (21 years, 9 months ago) by gezelter
File length: 7105 byte(s)
Diff to previous 600 
Checking in changes for NPTim
Revision 600 - (view) (annotate) - [select for diffs]
Modified Mon Jul 14 22:38:13 2003 UTC (21 years, 9 months ago) by gezelter
File length: 7038 byte(s)
Diff to previous 597 
Fixes for get and set routines in Atom and DirectionalAtom
Revision 597 - (view) (annotate) - [select for diffs]
Modified Mon Jul 14 21:28:54 2003 UTC (21 years, 9 months ago) by mmeineke
File length: 7112 byte(s)
Diff to previous 596 
found a bug. Unit vectors were not being updated
Revision 596 - (view) (annotate) - [select for diffs]
Modified Mon Jul 14 15:04:55 2003 UTC (21 years, 9 months ago) by gezelter
File length: 7115 byte(s)
Diff to previous 594 
Working on NPTim
Revision 594 - (view) (annotate) - [select for diffs]
Modified Fri Jul 11 22:34:48 2003 UTC (21 years, 9 months ago) by mmeineke
File length: 4933 byte(s)
Diff to previous 588 
working on som integrator bugs
Revision 588 - (view) (annotate) - [select for diffs]
Modified Thu Jul 10 17:10:56 2003 UTC (21 years, 9 months ago) by gezelter
File length: 4650 byte(s)
Diff to previous 586 
Bunch of 1-d array -> 2-d array stuff
Revision 586 - (view) (annotate) - [select for diffs]
Modified Wed Jul 9 22:14:06 2003 UTC (21 years, 9 months ago) by mmeineke
File length: 4647 byte(s)
Diff to previous 576 
Bug fixing NPTi and NPTf. there is some error in the caclulation of HmatInverse.
Revision 576 - (view) (annotate) - [select for diffs]
Modified Tue Jul 8 21:10:16 2003 UTC (21 years, 9 months ago) by gezelter
File length: 4573 byte(s)
Diff to previous 574 
*** empty log message ***
Revision 574 - (view) (annotate) - [select for diffs]
Modified Tue Jul 8 20:56:10 2003 UTC (21 years, 9 months ago) by gezelter
File length: 3625 byte(s)
Diff to previous 565 
NPTi
Revision 565 - (view) (annotate) - [select for diffs]
Modified Tue Jun 24 22:51:57 2003 UTC (21 years, 10 months ago) by gezelter
File length: 3607 byte(s)
Diff to previous 562 
Fixes to NVT.  Check them!
Revision 562 - (view) (annotate) - [select for diffs]
Modified Fri Jun 20 20:50:17 2003 UTC (21 years, 10 months ago) by gezelter
File length: 3819 byte(s)
Diff to previous 561 
NPT fix
Revision 561 - (view) (annotate) - [select for diffs]
Modified Fri Jun 20 20:29:36 2003 UTC (21 years, 10 months ago) by mmeineke
File length: 3833 byte(s)
Diff to previous 560 
Most of the integrator and NVT seem to be working now.
Revision 560 - (view) (annotate) - [select for diffs]
Modified Fri Jun 20 16:49:33 2003 UTC (21 years, 10 months ago) by gezelter
File length: 3845 byte(s)
Diff to previous 559 
NVT additions
Revision 559 - (view) (annotate) - [select for diffs]
Modified Thu Jun 19 22:02:44 2003 UTC (21 years, 10 months ago) by mmeineke
File length: 2200 byte(s)
Diff to previous 555 
slowly converting to new integrator and forcefield names.
Revision 555 - (view) (annotate) - [select for diffs]
Modified Tue Jun 17 21:56:15 2003 UTC (21 years, 10 months ago) by mmeineke
File length: 2155 byte(s)
Diff to previous 548 
Added Teng's parmeters fro the ghost Bend in TraPPE_Ex

some work on the integrator. ( incomplete)
Revision 548 - (view) (annotate) - [select for diffs]
Modified Wed Jun 4 21:06:45 2003 UTC (21 years, 11 months ago) by mmeineke
File length: 1975 byte(s)
Diff to previous 542 
added constrainA and constrainB to the Symplectic integrator
Revision 542 - (view) (annotate) - [select for diffs]
Modified Fri May 30 21:31:48 2003 UTC (21 years, 11 months ago) by mmeineke
File length: 1714 byte(s)
Diff to previous 541 
currently modifiying Symplectic to become the basic integrator.
Revision 541 - (view) (annotate) - [select for diffs]
Modified Fri May 30 20:19:44 2003 UTC (21 years, 11 months ago) by mmeineke
File length: 1666 byte(s)
Diff to previous 540 
added some member variables for position, velocity, etc.
Revision 540 - (view) (annotate) - [select for diffs]
Modified Fri May 30 19:07:45 2003 UTC (21 years, 11 months ago) by mmeineke
File length: 1544 byte(s)
Diff to previous 466 
changed how NVT is now derived from Integrator
Revision 466 - (view) (annotate) - [select for diffs]
Modified Mon Apr 7 14:30:36 2003 UTC (22 years ago) by gezelter
File length: 2106 byte(s)
Diff to previous 423 
Added ExtendedSystem infrastructure for NPT and NVT calculations
Revision 423 - (view) (annotate) - [select for diffs]
Modified Thu Mar 27 20:12:15 2003 UTC (22 years, 1 month ago) by mmeineke
File length: 1951 byte(s)
Diff to previous 378 
I have implemeted Molecules everywhere I could remember to.
will now attempt to compile.
Revision 378 - (view) (annotate) - [select for diffs]
Modified Fri Mar 21 17:42:12 2003 UTC (22 years, 1 month ago) by mmeineke
File length: 1993 byte(s)
Copied from: branches/mmeineke/OOPSE/libmdtools/Integrator.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 (22 years, 1 month ago) by mmeineke
Original Path: branches/mmeineke/OOPSE/libmdtools/Integrator.hpp
File length: 1993 byte(s) 
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