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: 3146 byte(s)
Diff to previous 1136

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

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

Revision 1126 - (view) (annotate) - [select for diffs]
Modified Tue Apr 20 05:39:38 2004 UTC (20 years, 2 months ago) by tim
File length: 3147 byte(s)
Diff to previous 1125

DUMP2XYZ 0.99 version

Fixed a charge bug

Revision 1118 - (view) (annotate) - [select for diffs]
Modified Mon Apr 19 03:52:27 2004 UTC (20 years, 2 months ago) by tim
File length: 3185 byte(s)
Diff to previous 1097

new implement of quickLate using visitor and composite pattern

Changes for RigidBody dynamics (Somewhat extensive)

Revision 999 - (view) (annotate) - [select for diffs]
Modified Fri Jan 30 15:01:09 2004 UTC (20 years, 5 months ago) by chrisfen
File length: 6369 byte(s)
Diff to previous 787

Substantial changes. OOPSE now has a working WATER.cpp forcefield and parser.
This involved changes to WATER.cpp and ForceFields amoung other files. One important
note: a hardwiring of LJ_rcut was made in calc_LJ_FF.F90. This will be removed on
the next commit...

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

Revision 707 - (view) (annotate) - [select for diffs]
Modified Wed Aug 20 19:42:31 2003 UTC (20 years, 10 months ago) by mmeineke
File length: 6344 byte(s)
Diff to previous 690

updated the Changelog.

added some bug fixes for setting the random number generator seed value.

fixed a bug where ghostbend atom b was not being set. ( recent bug from SimState conversion)

fixed a really annoying bug in Directional Atom, where mu was getting written to pseudorandom memory location.

Revision 670 - (view) (annotate) - [select for diffs]
Modified Thu Aug 7 21:47:18 2003 UTC (20 years, 11 months ago) by mmeineke
File length: 6345 byte(s)
Diff to previous 599

switched SimInfo to use a system configuration from SimState rather than arrays from Atom

added get and set routines to Atom and DirectionalAtom

Revision 561 - (view) (annotate) - [select for diffs]
Modified Fri Jun 20 20:29:36 2003 UTC (21 years ago) by mmeineke
File length: 4777 byte(s)
Diff to previous 413

Most of the integrator and NVT seem to be working now.

fixed a couple of the "static" bugs in  Atom and Exclude

Revision 410 - (view) (annotate) - [select for diffs]
Modified Wed Mar 26 21:23:00 2003 UTC (21 years, 3 months ago) by gezelter
File length: 4347 byte(s)
Diff to previous 409

Fixes in Atom and Exclude list

Make Atom.cpp able to add and delete ranges of atoms