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

Revision 1113 - (view) (annotate) - [select for diffs]
Modified Thu Apr 15 16:18:26 2004 UTC (20 years, 2 months ago) by tim
File length: 4260 byte(s)
Diff to previous 1109

fix whole bunch of bugs :-)

Revision 1109 - (view) (annotate) - [select for diffs]
Modified Wed Apr 14 16:32:15 2004 UTC (20 years, 2 months ago) by gezelter
File length: 4043 byte(s)
Diff to previous 1104

fixed for get_potential

Revision 1104 - (view) (annotate) - [select for diffs]
Modified Tue Apr 13 16:26:03 2004 UTC (20 years, 2 months ago) by gezelter
File length: 3959 byte(s)
Diff to previous 1097

Now molecules can keep track of their own IntegrableObjects (and
RigidBodies).  Also a bug-fix so that SimInfo can keep track of
RigidBodies (which was done incorrectly before).

Revision 1097 - (view) (annotate) - [select for diffs]
Modified Mon Apr 12 20:32:20 2004 UTC (20 years, 2 months ago) by gezelter
File length: 4162 byte(s)
Diff to previous 829

Changes for RigidBody dynamics (Somewhat extensive)

Revision 829 - (view) (annotate) - [select for diffs]
Modified Tue Oct 28 16:03:37 2003 UTC (20 years, 8 months ago) by gezelter
File length: 3522 byte(s)
Diff to previous 658

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 658 - (view) (annotate) - [select for diffs]
Modified Thu Jul 31 15:35:07 2003 UTC (20 years, 11 months ago) by tim
File length: 3521 byte(s)
Diff to previous 610

 Added Z constraint.

Revision 610 - (view) (annotate) - [select for diffs]
Modified Tue Jul 15 15:50:55 2003 UTC (20 years, 11 months ago) by gezelter
File length: 3269 byte(s)
Diff to previous 607

more archaic code fixes

Revision 607 - (view) (annotate) - [select for diffs]
Modified Tue Jul 15 14:28:54 2003 UTC (20 years, 11 months ago) by gezelter
File length: 3347 byte(s)
Diff to previous 490

removing get_vx

Revision 490 - (view) (annotate) - [select for diffs]
Modified Fri Apr 11 15:16:59 2003 UTC (21 years, 2 months ago) by gezelter
File length: 3402 byte(s)
Diff to previous 489

Bug fix in progress for NPT

Revision 489 - (view) (annotate) - [select for diffs]
Modified Thu Apr 10 20:08:56 2003 UTC (21 years, 3 months ago) by mmeineke
File length: 3625 byte(s)
Diff to previous 483

 added a globalIndex counter to Molecule

Revision 483 - (view) (annotate) - [select for diffs]
Modified Wed Apr 9 04:06:43 2003 UTC (21 years, 3 months ago) by gezelter
File length: 3627 byte(s)
Diff to previous 475

fixes for NPT and NVT

Revision 475 - (view) (annotate) - [select for diffs]
Modified Tue Apr 8 12:44:18 2003 UTC (21 years, 3 months ago) by gezelter
File length: 3408 byte(s)
Diff to previous 468

Changes to integrate the NVT and NPT ensembles

Revision 468 - (view) (annotate) - [select for diffs]
Modified Mon Apr 7 16:56:38 2003 UTC (21 years, 3 months ago) by gezelter
File length: 3397 byte(s)
Diff to previous 450

Many fixes to add extended system

Revision 450 - (view) (annotate) - [select for diffs]
Modified Thu Apr 3 21:12:51 2003 UTC (21 years, 3 months ago) by mmeineke
File length: 2887 byte(s)
Diff to previous 449

just little things like deleteing unused variables and such.

Revision 449 - (view) (annotate) - [select for diffs]
Modified Thu Apr 3 20:57:56 2003 UTC (21 years, 3 months ago) by mmeineke
File length: 2901 byte(s)
Diff to previous 446

a few fixes to simError.h
also some fixes to Molecule.hpp

Revision 446 - (view) (annotate) - [select for diffs]
Modified Thu Apr 3 20:19:50 2003 UTC (21 years, 3 months ago) by gezelter
File length: 2887 byte(s)
Diff to previous 438

Starting work on NPT

Revision 438 - (view) (annotate) - [select for diffs]
Modified Mon Mar 31 21:50:59 2003 UTC (21 years, 3 months ago) by chuckv
File length: 2083 byte(s)
Diff to previous 435

Fixes in MPI force calc and in Trappe_Ex parsing.

Revision 435 - (view) (annotate) - [select for diffs]
Modified Fri Mar 28 19:33:37 2003 UTC (21 years, 3 months ago) by mmeineke
File length: 2061 byte(s)
Diff to previous 428

fixed a bug where the Excludes were not being created properly

Revision 428 - (view) (annotate) - [select for diffs]
Modified Thu Mar 27 21:07:14 2003 UTC (21 years, 3 months ago) by mmeineke
File length: 1831 byte(s)
Diff to previous 427

fixed the compile time bugs, Source builds and links

Revision 427 - (view) (annotate) - [select for diffs]
Modified Thu Mar 27 20:48:37 2003 UTC (21 years, 3 months ago) by mmeineke
File length: 1830 byte(s)
Diff to previous 426

fixed a few more bugs.

Revision 426 - (view) (annotate) - [select for diffs]
Added Thu Mar 27 20:40:01 2003 UTC (21 years, 3 months ago) by mmeineke
File length: 1829 byte(s)

added the Molecule.cpp file

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