[ViewVC] Log of: group/trunk/OOPSE/libmdtools/NPTf.cpp

Revision 853 - (view) (annotate) - [select for diffs]
Modified Thu Nov 6 19:11:38 2003 UTC (21 years, 5 months ago) by mmeineke
File length: 7327 byte(s)
Diff to previous 847

did a merge by hand from the new-templateless branch to the main trunk.

bug Fixes include:
  * fixed the switching function from ortho to non-ortho box.
         !!!!! THis was responsible for all of the sudden deaths we saw.
  * some formating in the string when we write out the extended system state.
  * added NPT.cpp to the makefile.in

Revision 847 - (view) (annotate) - [select for diffs]
Modified Fri Oct 31 18:28:52 2003 UTC (21 years, 6 months ago) by mmeineke
File length: 7601 byte(s)
Diff to previous 837

added template stuff to the Maikefile template

little changes to some printf format statements

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: 7596 byte(s)
Diff to previous 829

add chi and eta to the comment line of dump file.

Revision 829 - (view) (annotate) - [select for diffs]
Modified Tue Oct 28 16:03:37 2003 UTC (21 years, 6 months ago) by gezelter
File length: 6845 byte(s)
Diff to previous 787

replace c++ header stuff with more portable c header stuff
Also, mod file fixes and portability changes
Some fortran changes will need to be reversed.

Revision 787 - (view) (annotate) - [select for diffs]
Modified Thu Sep 25 19:27:15 2003 UTC (21 years, 7 months ago) by mmeineke
File length: 6844 byte(s)
Diff to previous 782

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

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: 6843 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: 6828 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: 12519 byte(s)
Diff to previous 772

added NPT base class. NPTi is up to date. NPTf is not.

Revision 772 - (view) (annotate) - [select for diffs]
Modified Fri Sep 19 16:01:07 2003 UTC (21 years, 7 months ago) by gezelter
File length: 13271 byte(s)
Diff to previous 767

fixed bugs in NPTf, found (nearly) conserved quantities for both NPTi
and NPTf

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: 12512 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: 9931 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 (21 years, 7 months ago) by mmeineke
File length: 9322 byte(s)
Diff to previous 658

added resetTime to the Global namespace.

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

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: 9157 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: 9074 byte(s)
Diff to previous 617

*** empty log message ***

Revision 617 - (view) (annotate) - [select for diffs]
Modified Tue Jul 15 19:56:08 2003 UTC (21 years, 9 months ago) by gezelter
File length: 8987 byte(s)
Diff to previous 600

Fixes for the NPT ensembles

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: 7406 byte(s)
Diff to previous 590

Fixes for get and set routines in Atom and DirectionalAtom

Revision 590 - (view) (annotate) - [select for diffs]
Modified Thu Jul 10 22:15:53 2003 UTC (21 years, 9 months ago) by mmeineke
File length: 8482 byte(s)
Diff to previous 588

fixed some 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: 8475 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: 9436 byte(s)
Diff to previous 580

Bug fixing NPTi and NPTf. there is some error in the caclulation of HmatInverse.

Revision 580 - (view) (annotate) - [select for diffs]
Modified Wed Jul 9 13:56:36 2003 UTC (21 years, 9 months ago) by gezelter
File length: 9485 byte(s)
Diff to previous 578

Fixes and merging NPTf

Revision 578 - (view) (annotate) - [select for diffs]
Modified Wed Jul 9 02:15:29 2003 UTC (21 years, 9 months ago) by gezelter
File length: 9485 byte(s)
Diff to previous 577

Fixes for both NPTf and NPTi

Revision 577 - (view) (annotate) - [select for diffs]
Modified Wed Jul 9 01:41:11 2003 UTC (21 years, 9 months ago) by gezelter
File length: 7508 byte(s)
Diff to previous 576

Fixes in NPTi migrated into NPTf

Revision 576 - (view) (annotate) - [select for diffs]
Added Tue Jul 8 21:10:16 2003 UTC (21 years, 9 months ago) by gezelter
File length: 6370 byte(s)

*** empty log message ***

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