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

Revision 1167 - (view) (annotate) - [select for diffs]
Modified Wed May 12 16:38:45 2004 UTC (20 years, 1 month ago) by tim
File length: 4830 byte(s)
Diff to previous 1158

get rid of rc and massratio from simState, creat cutoff group forevery atom
which does not belong to
cutoff group defined at mdl file

Revision 1158 - (view) (annotate) - [select for diffs]
Modified Tue May 11 21:14:26 2004 UTC (20 years, 1 month ago) by tim
File length: 5409 byte(s)
Diff to previous 1157

fix two bugs in siminfo which cause infinite loop; fix anoter one in CutoffGroup which causes seg fault

Revision 1157 - (view) (annotate) - [select for diffs]
Modified Tue May 11 20:33:41 2004 UTC (20 years, 1 month ago) by tim
File length: 5410 byte(s)
Diff to previous 1140

adding cutoffGroup into OOPSE

Revision 1140 - (view) (annotate) - [select for diffs]
Modified Wed Apr 28 22:34:02 2004 UTC (20 years, 2 months ago) by tim
File length: 4754 byte(s)
Diff to previous 1136

fix a bug in Molecule.cpp which initialize massRatio before creat the array.
fix two bugs in ZconsVisitor

Revision 1136 - (view) (annotate) - [select for diffs]
Modified Tue Apr 27 16:26:44 2004 UTC (20 years, 2 months ago) by tim
File length: 4686 byte(s)
Diff to previous 1113

add center of mass of the molecule and massRation into atom class

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

Convenience Links

Links to HEAD: (view) (annotate)

Compare Revisions

This form allows you to request diffs between any two revisions of this file. For each of the two "sides" of the diff, enter a numeric revision.

	Diffs between and
	Type of Diff should be a