Revision 857 - (view) (annotate) - [select for diffs]
Modified Fri Nov 7 17:09:48 2003 UTC (20 years, 8 months ago) by mmeineke
File length: 4227 byte(s)
Diff to previous 855

moved the velocity scale matrix calculation outside of the atom loop in the NPT family of integrators.

added the following parameters to BASS:
   * useInitialExtendedSystemState
   * orthoBoxTolerance
   * useIntiTime => useInitialTime

Revision 853 - (view) (annotate) - [select for diffs]
Modified Thu Nov 6 19:11:38 2003 UTC (20 years, 8 months ago) by mmeineke
File length: 4119 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

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 (20 years, 8 months ago) by tim
File length: 4119 byte(s)
Diff to previous 829

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

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 (20 years, 9 months ago) by mmeineke
File length: 3355 byte(s)
Diff to previous 778

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

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 (20 years, 9 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

*** empty log message ***

Revision 769 - (view) (annotate) - [select for diffs]
Modified Fri Sep 19 14:22:29 2003 UTC (20 years, 9 months ago) by tim
File length: 10274 byte(s)
Diff to previous 768

*** empty log message ***

fixed NPTi to now work with constraints.

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: 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.

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: 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.

 Added Z constraint.

Revision 645 - (view) (annotate) - [select for diffs]
Modified Tue Jul 22 19:54:52 2003 UTC (20 years, 11 months ago) by tim
File length: 6087 byte(s)
Diff to previous 617

*** empty log message ***

Fixes for the NPT ensembles

Revision 614 - (view) (annotate) - [select for diffs]
Modified Tue Jul 15 17:57:04 2003 UTC (20 years, 11 months ago) by mmeineke
File length: 6002 byte(s)
Diff to previous 611

fixed some bugs, Changed entry_plug to info where appropriate

Fixing  pressure tensor

Revision 600 - (view) (annotate) - [select for diffs]
Modified Mon Jul 14 22:38:13 2003 UTC (20 years, 11 months ago) by gezelter
File length: 5658 byte(s)
Diff to previous 586

Fixes for get and set routines in Atom and DirectionalAtom

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 ago) by gezelter
File length: 6299 byte(s)
Diff to previous 577

Fixes for both NPTf and NPTi

Fixes in NPTi migrated into NPTf

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

fixed box scaling

NPTi