Revision 849 - (view) (annotate) - [select for diffs]
Modified Fri Oct 31 21:06:47 2003 UTC (21 years, 6 months ago) by mmeineke
File length: 7331 byte(s)
Diff to previous 848

started work on template removal.

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

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

added template stuff to the Maikefile template

little changes to some printf format statements

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
Original Path: trunk/OOPSE/libmdtools/NPTf.cpp
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.

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
Original Path: trunk/OOPSE/libmdtools/NPTf.cpp
File length: 6843 byte(s)
Diff to previous 780

Removed NPTfm from Integrator.hpp.

Some small syntax cleaning in NPTfm and SimSetup

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
Original Path: trunk/OOPSE/libmdtools/NPTf.cpp
File length: 12519 byte(s)
Diff to previous 772

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

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
Original Path: trunk/OOPSE/libmdtools/NPTf.cpp
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.

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
Original Path: trunk/OOPSE/libmdtools/NPTf.cpp
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.

 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
Original Path: trunk/OOPSE/libmdtools/NPTf.cpp
File length: 9074 byte(s)
Diff to previous 617

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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
Original Path: trunk/OOPSE/libmdtools/NPTf.cpp
File length: 7406 byte(s)
Diff to previous 590

Fixes for get and set routines in Atom and DirectionalAtom

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
Original Path: trunk/OOPSE/libmdtools/NPTf.cpp
File length: 8475 byte(s)
Diff to previous 586

Bunch of 1-d array -> 2-d array stuff

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
Original Path: trunk/OOPSE/libmdtools/NPTf.cpp
File length: 9485 byte(s)
Diff to previous 578

Fixes and merging NPTf

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
Original Path: trunk/OOPSE/libmdtools/NPTf.cpp
File length: 7508 byte(s)
Diff to previous 576

Fixes in NPTi migrated into NPTf

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