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Revision 1290 - Directory Listing - [select for diffs]
Modified Wed Sep 10 19:51:45 2008 UTC (16 years, 10 months ago) by cli2
Diff to previous 1282 , to selected 198
Inversion fixes and amber mostly working

Revision 1282 - Directory Listing - [select for diffs]
Modified Wed Jul 30 18:11:19 2008 UTC (17 years ago) by gezelter
Diff to previous 1277 , to selected 198
Many fixes

Revision 1277 - Directory Listing - [select for diffs]
Modified Mon Jul 14 12:35:58 2008 UTC (17 years ago) by gezelter
Diff to previous 1275 , to selected 198
Changes for implementing Amber force field:  Added Inversions and
worked on BaseAtomTypes so that they'd function with the fortran side.

Revision 1275 - Directory Listing - [select for diffs]
Modified Fri Jul 4 20:54:29 2008 UTC (17 years, 1 month ago) by cli2
Diff to previous 1245 , to selected 198
Changes required for Inversions and Base Atom types.  This will
break OOPSE badly for a few days or so...

Revision 1245 - Directory Listing - [select for diffs]
Modified Tue May 27 16:39:06 2008 UTC (17 years, 2 months ago) by chuckv
Diff to previous 1211 , to selected 198
Checking in changes for Hefland moment calculations

Revision 1211 - Directory Listing - [select for diffs]
Modified Wed Jan 23 16:38:22 2008 UTC (17 years, 6 months ago) by gezelter
Diff to previous 1210 , to selected 198
A few formatting changes to prettify the code

Revision 1210 - Directory Listing - [select for diffs]
Modified Wed Jan 23 03:45:33 2008 UTC (17 years, 6 months ago) by gezelter
Diff to previous 1126 , to selected 198
Removed older version of openbabel from our code.  We now have a
configure check to see if openbabel is installed and then we link to
the stuff we need.  Conversion to OOPSE's md format is handled by only
one application (atom2md), so most of the work went on there.
ElementsTable still needs some work to function in parallel.

Revision 1126 - Directory Listing - [select for diffs]
Modified Fri Apr 6 21:53:43 2007 UTC (18 years, 4 months ago) by gezelter
Diff to previous 1112 , to selected 198
Massive update to do virials (both atomic and cutoff-group) correctly.
The rigid body constraint contributions had been missing and this was
masked by the use of cutoff groups...

Revision 1112 - Directory Listing - [select for diffs]
Modified Wed Jan 3 20:47:00 2007 UTC (18 years, 7 months ago) by chuckv
Diff to previous 1024 , to selected 198
Changes to add thetacorr to dynamic props and fixes to radial rcorr.

Revision 1024 - Directory Listing - [select for diffs]
Modified Wed Aug 30 18:42:29 2006 UTC (18 years, 11 months ago) by tim
Diff to previous 963 , to selected 198
Massive changes preparing for release of OOPSE-4: The main difference
is that the new MD file format (.md, .dump, .eor) now contains meta-data
information along with the configuration information.

Revision 963 - Directory Listing - [select for diffs]
Modified Wed May 17 21:51:42 2006 UTC (19 years, 2 months ago) by tim
Diff to previous 945 , to selected 198
Adding single precision capabilities to c++ side

Revision 945 - Directory Listing - [select for diffs]
Modified Tue Apr 25 02:09:01 2006 UTC (19 years, 3 months ago) by gezelter
Diff to previous 899 , to selected 198
Adding spherical boundary conditions to LD integrator

Revision 899 - Directory Listing - [select for diffs]
Modified Wed Mar 15 17:35:12 2006 UTC (19 years, 4 months ago) by tim
Diff to previous 882 , to selected 198
using setFrc in RigidBody::calcForcesAndTorques will discard if there are force and torque applied in rigid body itself. use addFrc instead.

Revision 882 - Directory Listing - [select for diffs]
Modified Thu Feb 2 16:49:16 2006 UTC (19 years, 6 months ago) by gezelter
Diff to previous 770 , to selected 198
fixed a bug in rigid bodies that contain directional atoms

Revision 770 - Directory Listing - [select for diffs]
Modified Fri Dec 2 15:38:03 2005 UTC (19 years, 8 months ago) by tim
Diff to previous 749 , to selected 198
End of the Link --> List
Return of the Oject-Oriented
replace yacc/lex parser with antlr parser

Revision 749 - Directory Listing - [select for diffs]
Modified Wed Nov 16 23:10:02 2005 UTC (19 years, 8 months ago) by tim
Diff to previous 695 , to selected 198
OptionSectionParser get compiled

Revision 695 - Directory Listing - [select for diffs]
Modified Sun Oct 23 21:08:08 2005 UTC (19 years, 9 months ago) by chrisfen
Diff to previous 692 , to selected 198
streamlined reaction field for dipoles (now a good bit faster) and added reaction field for charges - still need to do charge-dipole RF

Revision 692 - Directory Listing - [select for diffs]
Modified Thu Oct 20 20:27:34 2005 UTC (19 years, 9 months ago) by tim
Diff to previous 663 , to selected 198
Fix the other branch of force calculation in Torision.cpp

Revision 663 - Directory Listing - [select for diffs]
Modified Wed Oct 12 21:00:59 2005 UTC (19 years, 9 months ago) by gezelter
Diff to previous 649 , to selected 198
Don't remember what we did

Revision 649 - Directory Listing - [select for diffs]
Modified Wed Oct 5 21:12:41 2005 UTC (19 years, 10 months ago) by tim
Diff to previous 648 , to selected 198
There is still something wrong with inertia tensor projection

Revision 648 - Directory Listing - [select for diffs]
Modified Wed Oct 5 19:35:28 2005 UTC (19 years, 10 months ago) by tim
Diff to previous 646 , to selected 198
erase output of inertia tensor. There is still something wrong with current implementation.

Revision 646 - Directory Listing - [select for diffs]
Modified Wed Oct 5 19:12:02 2005 UTC (19 years, 10 months ago) by tim
Diff to previous 642 , to selected 198
fix a bug in creating cutoffGroup. When cutoffGroup is turned off, there is a mismatch between group and center of mass array

Revision 642 - Directory Listing - [select for diffs]
Modified Mon Oct 3 15:54:23 2005 UTC (19 years, 10 months ago) by tim
Diff to previous 641 , to selected 198
fix a bug in projecting the inertia tensor of
directional atom in rigibody into rigidbody's body frame (previous commit is wrong)

Revision 641 - Directory Listing - [select for diffs]
Modified Mon Oct 3 14:31:31 2005 UTC (19 years, 10 months ago) by tim
Diff to previous 636 , to selected 198
fix a bug in projecting the inertia tensor of directional atom in rigibody into rigidbody's body frame

Revision 636 - Directory Listing - [select for diffs]
Modified Wed Sep 28 16:32:44 2005 UTC (19 years, 10 months ago) by gezelter
Diff to previous 573 , to selected 198
Rotation matrix multiplication order error

Revision 573 - Directory Listing - [select for diffs]
Modified Wed Aug 10 19:17:39 2005 UTC (19 years, 11 months ago) by gezelter
Diff to previous 507 , to selected 198
putting spaceballs back where they belong

Revision 507 - Directory Listing - [select for diffs]
Modified Fri Apr 15 22:04:00 2005 UTC (20 years, 3 months ago) by gezelter
Diff to previous 494 , to selected 198
xemacs has been drafted to perform our indentation services

Revision 494 - Directory Listing - [select for diffs]
Modified Wed Apr 13 22:43:43 2005 UTC (20 years, 3 months ago) by tim
Diff to previous 490 , to selected 198
fix some warning messages

Revision 490 - Directory Listing - [select for diffs]
Modified Wed Apr 13 18:41:17 2005 UTC (20 years, 3 months ago) by tim
Diff to previous 430 , to selected 198
more memory leak are fixed

Revision 430 - Directory Listing - [select for diffs]
Modified Thu Mar 10 23:56:42 2005 UTC (20 years, 4 months ago) by tim
Diff to previous 398 , to selected 198
adding exclude pairs for rigidbody and cutoff group

Revision 398 - Directory Listing - [select for diffs]
Modified Mon Mar 7 22:39:33 2005 UTC (20 years, 5 months ago) by tim
Diff to previous 374 , to selected 198
Fixing a bug in BitSet.cpp

Revision 374 - Directory Listing - [select for diffs]
Modified Tue Feb 22 18:56:25 2005 UTC (20 years, 5 months ago) by tim
Diff to previous 372 , to selected 198
reactionfield get fixed

Revision 372 - Directory Listing - [select for diffs]
Modified Mon Feb 21 15:28:56 2005 UTC (20 years, 5 months ago) by tim
Diff to previous 334 , to selected 198
Fix for compilation on the Sun

Revision 334 - Directory Listing - [select for diffs]
Modified Mon Feb 14 17:57:01 2005 UTC (20 years, 5 months ago) by tim
Diff to previous 318 , to selected 198
begin bug fix

Revision 318 - Directory Listing - [select for diffs]
Modified Sun Feb 13 06:57:48 2005 UTC (20 years, 5 months ago) by tim
Diff to previous 305 , to selected 198
adding dynamicProps

Revision 305 - Directory Listing - [select for diffs]
Modified Mon Feb 7 22:39:19 2005 UTC (20 years, 5 months ago) by tim
Diff to previous 289 , to selected 198
add getRigidBodyAt  function into Molecule class

Revision 289 - Directory Listing - [select for diffs]
Modified Fri Feb 4 22:41:23 2005 UTC (20 years, 6 months ago) by tim
Diff to previous 284 , to selected 198
adding missing implementation

Revision 284 - Directory Listing - [select for diffs]
Modified Fri Feb 4 04:57:04 2005 UTC (20 years, 6 months ago) by tim
Diff to previous 275 , to selected 198
adding wildcard class; NameFinder is finished

Revision 275 - Directory Listing - [select for diffs]
Modified Wed Jan 26 15:15:09 2005 UTC (20 years, 6 months ago) by tim
Diff to previous 273 , to selected 198
(1)Cast wrong atom to DirectionalAtom in GhostTorsion
(2)get the wrong column of electroframe

Revision 273 - Directory Listing - [select for diffs]
Modified Tue Jan 25 17:45:23 2005 UTC (20 years, 6 months ago) by tim
Diff to previous 267 , to selected 198
(1) complete section parser's error message
(2) add GhostTorsion
(3) accumulate inertial tensor from the directional atoms before calculate rigidbody's inertial tensor

Revision 267 - Directory Listing - [select for diffs]
Modified Fri Jan 14 21:13:24 2005 UTC (20 years, 6 months ago) by gezelter
Diff to previous 259 , to selected 198
moved Package variable into subdirectory makefiles to speed up
the building process

Revision 259 - Directory Listing - [select for diffs]
Modified Fri Jan 14 01:56:04 2005 UTC (20 years, 6 months ago) by tim
Diff to previous 253 , to selected 198
fix a bug in global index

Revision 253 - Directory Listing - [select for diffs]
Modified Thu Jan 13 19:40:37 2005 UTC (20 years, 6 months ago) by tim
Diff to previous 246 , to selected 198
port to SGI platform

Revision 246 - Directory Listing - [select for diffs]
Modified Wed Jan 12 22:41:40 2005 UTC (20 years, 6 months ago) by gezelter
Diff to previous 205 , to selected 198
merging new_design branch into OOPSE-2.0

Revision 205 - Directory Listing - [select for diffs]
Modified Thu Nov 4 16:22:03 2004 UTC (20 years, 9 months ago) by gezelter
Diff to previous 198
isLinear and linearAxis are virtual in StuntDouble,
but are implemented by DirectionalAtom and RigidBody
In StuntDouble, they should return false and "-1" but
there should be logic to figure them out in the other
two classes

Revision 198 - Directory Listing - [selected]
Modified Tue Nov 2 15:28:25 2004 UTC (20 years, 9 months ago) by chrisfen
Diff to previous 132
Shapes looks like it's working

Revision 132 - Directory Listing - [select for diffs]
Modified Thu Oct 21 16:22:01 2004 UTC (20 years, 9 months ago) by tim
Diff to previous 66 , to selected 198
replace old GebericData with  new GenericData

Revision 66 - Directory Listing - [select for diffs]
Modified Mon Oct 11 22:15:56 2004 UTC (20 years, 9 months ago) by tim
Diff to previous 24 , to selected 198
change #include "mpi.h" to #include <mpi.h> in AbstractClasses.hpp

Revision 24 - Directory Listing - [select for diffs]
Modified Wed Sep 29 21:55:03 2004 UTC (20 years, 10 months ago) by tim
Diff to previous 14 , to selected 198
define DEV_ROOT as relative path

Revision 14 - Directory Listing - [select for diffs]
Modified Wed Sep 29 14:59:25 2004 UTC (20 years, 10 months ago) by tim
Diff to previous 3 , to selected 198
change Makefile to relative path

Revision 3 - Directory Listing - [select for diffs]
Modified Fri Sep 24 16:27:58 2004 UTC (20 years, 10 months ago) by tim
Diff to previous 2 , to selected 198
change the #include in source files

Revision 2 - Directory Listing - [select for diffs]
Added Fri Sep 24 04:16:43 2004 UTC (20 years, 10 months ago) by gezelter
Diff to selected 198
Import of OOPSE v. 2.0

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