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

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: 4124 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: 4119 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: 3356 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: 3355 byte(s)
Diff to previous 778

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

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: 3452 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: 10283 byte(s)
Diff to previous 770

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

Revision 770 - (view) (annotate) - [select for diffs]
Modified Fri Sep 19 14:55:41 2003 UTC (21 years, 7 months ago) by gezelter
File length: 10250 byte(s)
Diff to previous 769

*** empty log message ***

Revision 769 - (view) (annotate) - [select for diffs]
Modified Fri Sep 19 14:22:29 2003 UTC (21 years, 7 months ago) by tim
File length: 10274 byte(s)
Diff to previous 768

*** empty log message ***

Revision 768 - (view) (annotate) - [select for diffs]
Modified Wed Sep 17 14:22:15 2003 UTC (21 years, 7 months ago) by mmeineke
File length: 9679 byte(s)
Diff to previous 767

fixed NPTi to now work with constraints.

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: 9539 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: 14537 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: 6254 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: 6170 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: 6087 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: 6000 byte(s)
Diff to previous 614

Fixes for the NPT ensembles

Revision 614 - (view) (annotate) - [select for diffs]
Modified Tue Jul 15 17:57:04 2003 UTC (21 years, 9 months ago) by mmeineke
File length: 6002 byte(s)
Diff to previous 611

fixed some bugs, Changed entry_plug to info where appropriate

Revision 611 - (view) (annotate) - [select for diffs]
Modified Tue Jul 15 17:10:50 2003 UTC (21 years, 9 months ago) by gezelter
File length: 5997 byte(s)
Diff to previous 600

Fixing  pressure tensor

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: 5658 byte(s)
Diff to previous 586

Fixes for get and set routines in Atom and DirectionalAtom

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: 6410 byte(s)
Diff to previous 578

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

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: 6299 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: 6282 byte(s)
Diff to previous 575

Fixes in NPTi migrated into NPTf

Revision 575 - (view) (annotate) - [select for diffs]
Modified Tue Jul 8 21:06:14 2003 UTC (21 years, 9 months ago) by gezelter
File length: 6279 byte(s)
Diff to previous 574

fixed box scaling

Revision 574 - (view) (annotate) - [select for diffs]
Added Tue Jul 8 20:56:10 2003 UTC (21 years, 9 months ago) by gezelter
File length: 6274 byte(s)

NPTi

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