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root/OpenMD/branches/development/src/brains/SimInfo.cpp
Revision 1715 - (view) (annotate) - [select for diffs]
Modified Tue May 22 21:55:31 2012 UTC (12 years, 11 months ago) by gezelter
File length: 39587 byte(s)
Diff to previous 1668 , to selected 1045
Adding more support structure for Fluctuating Charges.

Revision 1668 - (view) (annotate) - [select for diffs]
Modified Fri Jan 6 19:03:05 2012 UTC (13 years, 3 months ago) by gezelter
File length: 38850 byte(s)
Diff to previous 1665 , to selected 1045
Some fixes for CMake and single precision builds

Revision 1665 - (view) (annotate) - [select for diffs]
Modified Tue Nov 22 20:38:56 2011 UTC (13 years, 5 months ago) by gezelter
File length: 38848 byte(s)
Diff to previous 1627 , to selected 1045
updated copyright notices

Revision 1627 - (view) (annotate) - [select for diffs]
Modified Tue Sep 13 22:05:04 2011 UTC (13 years, 7 months ago) by gezelter
File length: 38782 byte(s)
Diff to previous 1601 , to selected 1045
Splitting out ifstrstream into a header and an implementation.  This
means that much of the code that depends on it can be compiled only
once and the parallel I/O is concentrated into a few files.  To do
this, a number of files that relied on basic_ifstrstream to load the
mpi header had to be modified to manage their own headers.


Revision 1601 - (view) (annotate) - [select for diffs]
Modified Thu Aug 4 20:04:35 2011 UTC (13 years, 8 months ago) by gezelter
File length: 38744 byte(s)
Diff to previous 1597 , to selected 1045
removed spurious prints, fixed one bug, but there's still a parallel problem

Revision 1597 - (view) (annotate) - [select for diffs]
Modified Tue Jul 26 15:49:24 2011 UTC (13 years, 9 months ago) by gezelter
File length: 38956 byte(s)
Diff to previous 1588 , to selected 1045
Debugging mainly

Revision 1588 - (view) (annotate) - [select for diffs]
Modified Sat Jul 9 15:05:59 2011 UTC (13 years, 9 months ago) by gezelter
File length: 38744 byte(s)
Diff to previous 1587 , to selected 1045
fixed one MPI bug, working on another

Revision 1587 - (view) (annotate) - [select for diffs]
Modified Fri Jul 8 20:25:32 2011 UTC (13 years, 9 months ago) by gezelter
File length: 38472 byte(s)
Diff to previous 1586 , to selected 1045
Fixes

Revision 1586 - (view) (annotate) - [select for diffs]
Modified Tue Jun 21 06:34:35 2011 UTC (13 years, 10 months ago) by gezelter
File length: 38531 byte(s)
Diff to previous 1583 , to selected 1045
bug fixes

Revision 1583 - (view) (annotate) - [select for diffs]
Modified Thu Jun 16 22:00:08 2011 UTC (13 years, 10 months ago) by gezelter
File length: 38472 byte(s)
Diff to previous 1581 , to selected 1045
Bug squashing

Revision 1581 - (view) (annotate) - [select for diffs]
Modified Mon Jun 13 22:13:12 2011 UTC (13 years, 10 months ago) by gezelter
File length: 38107 byte(s)
Diff to previous 1577 , to selected 1045
bug fixes

Revision 1577 - (view) (annotate) - [select for diffs]
Modified Wed Jun 8 20:26:56 2011 UTC (13 years, 10 months ago) by gezelter
File length: 38180 byte(s)
Diff to previous 1569 , to selected 1045
bug fixes

Revision 1569 - (view) (annotate) - [select for diffs]
Modified Thu May 26 13:55:04 2011 UTC (13 years, 11 months ago) by gezelter
File length: 37873 byte(s)
Diff to previous 1553 , to selected 1045
A few more fixes for the missing routines

Revision 1553 - (view) (annotate) - [select for diffs]
Modified Fri Apr 29 17:25:12 2011 UTC (14 years ago) by gezelter
File length: 40335 byte(s)
Diff to previous 1550 , to selected 1045
More fortran removal, and trimming out unused code

Revision 1550 - (view) (annotate) - [select for diffs]
Modified Wed Apr 27 21:49:59 2011 UTC (14 years ago) by gezelter
File length: 40694 byte(s)
Diff to previous 1549 , to selected 1045
more fortran removal

Revision 1549 - (view) (annotate) - [select for diffs]
Modified Wed Apr 27 18:38:15 2011 UTC (14 years ago) by gezelter
File length: 40769 byte(s)
Diff to previous 1547 , to selected 1045
a few more tweaks   We're getting somewhat closer to deleting fortran.

Revision 1547 - (view) (annotate) - [select for diffs]
Modified Mon Apr 11 18:44:16 2011 UTC (14 years ago) by gezelter
File length: 40467 byte(s)
Diff to previous 1544 , to selected 1045
more minor changes to help build

Revision 1544 - (view) (annotate) - [select for diffs]
Modified Fri Mar 18 19:31:52 2011 UTC (14 years, 1 month ago) by gezelter
File length: 40466 byte(s)
Diff to previous 1540 , to selected 1045
More modifications for paralllel rewrite

Revision 1540 - (view) (annotate) - [select for diffs]
Modified Mon Jan 17 21:34:36 2011 UTC (14 years, 3 months ago) by gezelter
File length: 40610 byte(s)
Diff to previous 1536 , to selected 1045
changes for new parallel architecture

Revision 1536 - (view) (annotate) - [select for diffs]
Modified Wed Jan 5 14:49:05 2011 UTC (14 years, 3 months ago) by gezelter
File length: 40201 byte(s)
Diff to previous 1535 , to selected 1045
compiles, builds and runs, but is very slow

Revision 1535 - (view) (annotate) - [select for diffs]
Modified Fri Dec 31 18:31:56 2010 UTC (14 years, 4 months ago) by gezelter
File length: 39948 byte(s)
Diff to previous 1534 , to selected 1045
Well, it compiles and builds, but still has a bus error at runtime.

Revision 1534 - (view) (annotate) - [select for diffs]
Modified Wed Dec 29 21:53:28 2010 UTC (14 years, 4 months ago) by gezelter
File length: 44577 byte(s)
Diff to previous 1532 , to selected 1045
getting closer to compiling

Revision 1532 - (view) (annotate) - [select for diffs]
Modified Wed Dec 29 19:59:21 2010 UTC (14 years, 4 months ago) by gezelter
File length: 44866 byte(s)
Diff to previous 1530 , to selected 1045
Added MAW to the C++ side, removed a whole bunch more fortran. 

Revision 1530 - (view) (annotate) - [select for diffs]
Modified Tue Dec 28 21:47:55 2010 UTC (14 years, 4 months ago) by gezelter
File length: 44905 byte(s)
Diff to previous 1529 , to selected 1045
Moved switching functions and force options over to the C++ side, and
removed them from Fortran.

Revision 1529 - (view) (annotate) - [select for diffs]
Modified Mon Dec 27 18:35:59 2010 UTC (14 years, 4 months ago) by gezelter
File length: 43121 byte(s)
Diff to previous 1528 , to selected 1045
fixes

Revision 1528 - (view) (annotate) - [select for diffs]
Modified Fri Dec 17 20:11:05 2010 UTC (14 years, 4 months ago) by gezelter
File length: 43082 byte(s)
Diff to previous 1505 , to selected 1045
Doesn't build yet, but getting much closer...


Revision 1505 - (view) (annotate) - [select for diffs]
Modified Sun Oct 3 22:18:59 2010 UTC (14 years, 6 months ago) by gezelter
File length: 52001 byte(s)
Diff to previous 1503 , to selected 1045
Less busted than it was on last check-in, but still won't completely
build.


Revision 1503 - (view) (annotate) - [select for diffs]
Modified Sat Oct 2 19:54:41 2010 UTC (14 years, 7 months ago) by gezelter
File length: 52001 byte(s)
Diff to previous 1465 , to selected 1045
Changes to remove more of the low level stuff from the fortran side.

Revision 1465 - (view) (annotate) - [select for diffs]
Modified Fri Jul 9 23:08:25 2010 UTC (14 years, 9 months ago) by chuckv
File length: 52094 byte(s)
Diff to previous 1442 , to selected 1045
Creating busticated version of OpenMD
Revision 1442 - (view) (annotate) - [select for diffs]
Modified Mon May 10 17:28:26 2010 UTC (14 years, 11 months ago) by gezelter
Original Path: trunk/src/brains/SimInfo.cpp
File length: 52094 byte(s)
Diff to previous 1390 , to selected 1045
Adding property set to svn entries

Revision 1390 - (view) (annotate) - [select for diffs]
Modified Wed Nov 25 20:02:06 2009 UTC (15 years, 5 months ago) by gezelter
Original Path: trunk/src/brains/SimInfo.cpp
File length: 52094 byte(s)
Diff to previous 1386 , to selected 1045
Almost all of the changes necessary to create OpenMD out of our old
project (OOPSE-4)

Revision 1386 - (view) (annotate) - [select for diffs]
Modified Fri Oct 23 18:41:09 2009 UTC (15 years, 6 months ago) by gezelter
Original Path: trunk/src/brains/SimInfo.cpp
File length: 52046 byte(s)
Diff to previous 1313 , to selected 1045
removing MPI responsibilities from the lowest level force routines.  This is
in preparation for migrating these routines (LJ, electrostatic, eam, suttonchen,
gay-berne, sticky) to C++

Revision 1313 - (view) (annotate) - [select for diffs]
Modified Wed Oct 22 20:01:49 2008 UTC (16 years, 6 months ago) by gezelter
Original Path: trunk/src/brains/SimInfo.cpp
File length: 52065 byte(s)
Diff to previous 1290 , to selected 1045
General bug-fixes and other changes to make particle pots work with
the Helfand Energy correlation function

Revision 1290 - (view) (annotate) - [select for diffs]
Modified Wed Sep 10 19:51:45 2008 UTC (16 years, 7 months ago) by cli2
Original Path: trunk/src/brains/SimInfo.cpp
File length: 52446 byte(s)
Diff to previous 1287 , to selected 1045
Inversion fixes and amber mostly working

Revision 1287 - (view) (annotate) - [select for diffs]
Modified Wed Sep 10 18:11:32 2008 UTC (16 years, 7 months ago) by gezelter
Original Path: trunk/src/brains/SimInfo.cpp
File length: 52334 byte(s)
Diff to previous 1277 , to selected 1045
more changes for 1-2, 1-3, 1-4 interactions plus some initialization-ordering
fixes to make gcc -Wall happier.

Revision 1277 - (view) (annotate) - [select for diffs]
Modified Mon Jul 14 12:35:58 2008 UTC (16 years, 9 months ago) by gezelter
Original Path: trunk/src/brains/SimInfo.cpp
File length: 52437 byte(s)
Diff to previous 1241 , to selected 1045
Changes for implementing Amber force field:  Added Inversions and
worked on BaseAtomTypes so that they'd function with the fortran side.

Revision 1241 - (view) (annotate) - [select for diffs]
Modified Fri Apr 25 15:14:47 2008 UTC (17 years ago) by gezelter
Original Path: trunk/src/brains/SimInfo.cpp
File length: 48737 byte(s)
Diff to previous 1129 , to selected 1045
A bunch of minor changes to make MPI compilation faster than
the double compilation we do now...

Revision 1129 - (view) (annotate) - [select for diffs]
Modified Fri Apr 20 18:15:48 2007 UTC (18 years ago) by chrisfen
Original Path: trunk/src/brains/SimInfo.cpp
File length: 48718 byte(s)
Diff to previous 1126 , to selected 1045
SF Lennard-Jones was added for everyones' enjoyment.  The behavior is tethered to the electrostaticSummationMethod keyword.

Revision 1126 - (view) (annotate) - [select for diffs]
Modified Fri Apr 6 21:53:43 2007 UTC (18 years ago) by gezelter
Original Path: trunk/src/brains/SimInfo.cpp
File length: 48065 byte(s)
Diff to previous 1121 , to selected 1045
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 1121 - (view) (annotate) - [select for diffs]
Modified Mon Feb 26 04:45:42 2007 UTC (18 years, 2 months ago) by chuckv
Original Path: trunk/src/brains/SimInfo.cpp
File length: 47811 byte(s)
Diff to previous 1103 , to selected 1045
Fixed a bug in NeighborListNeighbors.

Revision 1103 - (view) (annotate) - [select for diffs]
Modified Fri Dec 29 20:21:53 2006 UTC (18 years, 4 months ago) by chuckv
Original Path: trunk/src/brains/SimInfo.cpp
File length: 47767 byte(s)
Diff to previous 1095 , to selected 1045
Added function to calculate volume based on ellipsoid definded by radius of gyration.

Revision 1095 - (view) (annotate) - [select for diffs]
Modified Tue Dec 5 00:17:24 2006 UTC (18 years, 4 months ago) by chuckv
Original Path: trunk/src/brains/SimInfo.cpp
File length: 46415 byte(s)
Diff to previous 1089 , to selected 1045
Added interface to change number of neighbors in calculating neighbor list.

Revision 1089 - (view) (annotate) - [select for diffs]
Modified Wed Nov 1 22:22:44 2006 UTC (18 years, 6 months ago) by chrisfen
Original Path: trunk/src/brains/SimInfo.cpp
File length: 46172 byte(s)
Diff to previous 1078 , to selected 1045
user selected dampingAlpha now gets set

Revision 1078 - (view) (annotate) - [select for diffs]
Modified Wed Oct 18 21:58:48 2006 UTC (18 years, 6 months ago) by gezelter
Original Path: trunk/src/brains/SimInfo.cpp
File length: 46109 byte(s)
Diff to previous 1050 , to selected 1045
fixing a wrapVector problem in staticProps, also making Shifted force
and electrostatic damping the default behavior

Revision 1050 - (view) (annotate) - [select for diffs]
Modified Fri Sep 22 22:19:59 2006 UTC (18 years, 7 months ago) by chrisfen
Original Path: trunk/src/brains/SimInfo.cpp
File length: 46092 byte(s)
Diff to previous 1045
refined the reaction field dielectric passing

Revision 1045 - (view) (annotate) - [selected]
Modified Thu Sep 21 18:25:17 2006 UTC (18 years, 7 months ago) by chrisfen
Original Path: trunk/src/brains/SimInfo.cpp
File length: 46146 byte(s)
Diff to previous 1024
fixed the half self term for wolf electrostatics and OOPSE now chooses a cutoff radius dependent alpha for damped electrostatics

Revision 1024 - (view) (annotate) - [select for diffs]
Modified Wed Aug 30 18:42:29 2006 UTC (18 years, 8 months ago) by tim
Original Path: trunk/src/brains/SimInfo.cpp
File length: 45909 byte(s)
Diff to previous 998 , to selected 1045
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 998 - (view) (annotate) - [select for diffs]
Modified Mon Jul 3 13:18:43 2006 UTC (18 years, 10 months ago) by chrisfen
Original Path: trunk/src/brains/SimInfo.cpp
File length: 45290 byte(s)
Diff to previous 963 , to selected 1045
Added simulation box dipole moment accumulation for the purposes of calculating dielectric constants

Revision 963 - (view) (annotate) - [select for diffs]
Modified Wed May 17 21:51:42 2006 UTC (18 years, 11 months ago) by tim
Original Path: trunk/src/brains/SimInfo.cpp
File length: 44448 byte(s)
Diff to previous 945 , to selected 1045
Adding single precision capabilities to c++ side

Revision 945 - (view) (annotate) - [select for diffs]
Modified Tue Apr 25 02:09:01 2006 UTC (19 years ago) by gezelter
Original Path: trunk/src/brains/SimInfo.cpp
File length: 44384 byte(s)
Diff to previous 879 , to selected 1045
Adding spherical boundary conditions to LD integrator

Revision 879 - (view) (annotate) - [select for diffs]
Modified Wed Feb 1 21:06:43 2006 UTC (19 years, 3 months ago) by chrisfen
Original Path: trunk/src/brains/SimInfo.cpp
File length: 44198 byte(s)
Diff to previous 878 , to selected 1045
Missing brace caused the last commit not to build

Revision 878 - (view) (annotate) - [select for diffs]
Modified Wed Feb 1 20:54:46 2006 UTC (19 years, 3 months ago) by chrisfen
Original Path: trunk/src/brains/SimInfo.cpp
File length: 44178 byte(s)
Diff to previous 853 , to selected 1045
Changes to cutoff radius setting to a more logical procedure - still may change...

Revision 853 - (view) (annotate) - [select for diffs]
Modified Thu Jan 12 16:47:25 2006 UTC (19 years, 3 months ago) by chrisfen
Original Path: trunk/src/brains/SimInfo.cpp
File length: 43521 byte(s)
Diff to previous 834 , to selected 1045
unifying function name in electrostatics

Revision 834 - (view) (annotate) - [select for diffs]
Modified Fri Dec 30 23:15:59 2005 UTC (19 years, 4 months ago) by chuckv
Original Path: trunk/src/brains/SimInfo.cpp
File length: 43515 byte(s)
Diff to previous 809 , to selected 1045
More Sutton-Chen bug fixes.

Revision 809 - (view) (annotate) - [select for diffs]
Modified Mon Dec 12 19:32:50 2005 UTC (19 years, 4 months ago) by gezelter
Original Path: trunk/src/brains/SimInfo.cpp
File length: 43167 byte(s)
Diff to previous 770 , to selected 1045
made some minor changes to allow compilation with the portland group
compilers

Revision 770 - (view) (annotate) - [select for diffs]
Modified Fri Dec 2 15:38:03 2005 UTC (19 years, 5 months ago) by tim
Original Path: trunk/src/brains/SimInfo.cpp
File length: 43176 byte(s)
Diff to previous 764 , to selected 1045
End of the Link --> List
Return of the Oject-Oriented
replace yacc/lex parser with antlr parser

Revision 764 - (view) (annotate) - [select for diffs]
Modified Mon Nov 21 22:59:21 2005 UTC (19 years, 5 months ago) by gezelter
Original Path: trunk/src/brains/SimInfo.cpp
File length: 43289 byte(s)
Diff to previous 749 , to selected 1045
Cutoff Mixing fixes

Revision 749 - (view) (annotate) - [select for diffs]
Modified Wed Nov 16 23:10:02 2005 UTC (19 years, 5 months ago) by tim
Original Path: trunk/src/brains/SimInfo.cpp
File length: 43157 byte(s)
Diff to previous 734 , to selected 1045
OptionSectionParser get compiled

Revision 734 - (view) (annotate) - [select for diffs]
Modified Tue Nov 15 16:05:38 2005 UTC (19 years, 5 months ago) by chuckv
Original Path: trunk/src/brains/SimInfo.cpp
File length: 37827 byte(s)
Diff to previous 726 , to selected 1045
Sutton-Chen added to SimInfo

Revision 726 - (view) (annotate) - [select for diffs]
Modified Fri Nov 11 15:22:11 2005 UTC (19 years, 5 months ago) by chrisfen
Original Path: trunk/src/brains/SimInfo.cpp
File length: 37653 byte(s)
Diff to previous 720 , to selected 1045
added in a 5th order polynomial switching function option

Revision 720 - (view) (annotate) - [select for diffs]
Modified Tue Nov 8 13:32:06 2005 UTC (19 years, 5 months ago) by chrisfen
Original Path: trunk/src/brains/SimInfo.cpp
File length: 36730 byte(s)
Diff to previous 716 , to selected 1045
Added a keyword for output of forces and torques

Revision 716 - (view) (annotate) - [select for diffs]
Modified Thu Nov 3 23:12:27 2005 UTC (19 years, 6 months ago) by chrisfen
Original Path: trunk/src/brains/SimInfo.cpp
File length: 36742 byte(s)
Diff to previous 709 , to selected 1045
improvements in shifted-force

Revision 709 - (view) (annotate) - [select for diffs]
Modified Wed Nov 2 20:36:15 2005 UTC (19 years, 6 months ago) by chrisfen
Original Path: trunk/src/brains/SimInfo.cpp
File length: 36710 byte(s)
Diff to previous 705 , to selected 1045
again, changing how we deal with summation and screening methods

Revision 705 - (view) (annotate) - [select for diffs]
Modified Tue Nov 1 19:14:27 2005 UTC (19 years, 6 months ago) by chrisfen
Original Path: trunk/src/brains/SimInfo.cpp
File length: 36002 byte(s)
Diff to previous 701 , to selected 1045
fixed a capitalization problem with NPT integrator initialization

Revision 701 - (view) (annotate) - [select for diffs]
Modified Wed Oct 26 23:32:25 2005 UTC (19 years, 6 months ago) by chrisfen
Original Path: trunk/src/brains/SimInfo.cpp
File length: 35771 byte(s)
Diff to previous 691 , to selected 1045
changed the default switching radius to 85% of rcut

Revision 691 - (view) (annotate) - [select for diffs]
Modified Wed Oct 19 19:24:40 2005 UTC (19 years, 6 months ago) by chrisfen
Original Path: trunk/src/brains/SimInfo.cpp
File length: 35771 byte(s)
Diff to previous 682 , to selected 1045
Still had some globals toUpper problems - these changes should fix those...

Revision 682 - (view) (annotate) - [select for diffs]
Modified Tue Oct 18 15:01:42 2005 UTC (19 years, 6 months ago) by chrisfen
Original Path: trunk/src/brains/SimInfo.cpp
File length: 35792 byte(s)
Diff to previous 665 , to selected 1045
merged reaction field with electrostatics.F90

Revision 665 - (view) (annotate) - [select for diffs]
Modified Thu Oct 13 22:26:47 2005 UTC (19 years, 6 months ago) by tim
Original Path: trunk/src/brains/SimInfo.cpp
File length: 35785 byte(s)
Diff to previous 645 , to selected 1045
rewrite Globals

Revision 645 - (view) (annotate) - [select for diffs]
Modified Tue Oct 4 19:34:03 2005 UTC (19 years, 7 months ago) by chrisfen
Original Path: trunk/src/brains/SimInfo.cpp
File length: 35547 byte(s)
Diff to previous 629 , to selected 1045
fixed an annoying mass ratio bug that results in simulation failure with massless particles

Revision 629 - (view) (annotate) - [select for diffs]
Modified Mon Sep 26 15:58:17 2005 UTC (19 years, 7 months ago) by chuckv
Original Path: trunk/src/brains/SimInfo.cpp
File length: 35368 byte(s)
Diff to previous 611 , to selected 1045
Added support for skinThickness keyword to Globals.

Revision 611 - (view) (annotate) - [select for diffs]
Modified Mon Sep 19 23:21:46 2005 UTC (19 years, 7 months ago) by chrisfen
Original Path: trunk/src/brains/SimInfo.cpp
File length: 35255 byte(s)
Diff to previous 610 , to selected 1045
Fixed bugs in reaction field, now it appears as though it really is working...

Revision 610 - (view) (annotate) - [select for diffs]
Modified Sun Sep 18 20:45:38 2005 UTC (19 years, 7 months ago) by chrisfen
Original Path: trunk/src/brains/SimInfo.cpp
File length: 34919 byte(s)
Diff to previous 608 , to selected 1045
reaction field seems to work now, still need to do some testing...

Revision 608 - (view) (annotate) - [select for diffs]
Modified Fri Sep 16 21:07:45 2005 UTC (19 years, 7 months ago) by chrisfen
Original Path: trunk/src/brains/SimInfo.cpp
File length: 34538 byte(s)
Diff to previous 606 , to selected 1045
xlf found a bug that ifc missed...

Revision 606 - (view) (annotate) - [select for diffs]
Modified Fri Sep 16 19:35:14 2005 UTC (19 years, 7 months ago) by chrisfen
Original Path: trunk/src/brains/SimInfo.cpp
File length: 34559 byte(s)
Diff to previous 604 , to selected 1045
fixed a capitalization error

Revision 604 - (view) (annotate) - [select for diffs]
Modified Fri Sep 16 19:00:12 2005 UTC (19 years, 7 months ago) by chrisfen
Original Path: trunk/src/brains/SimInfo.cpp
File length: 34559 byte(s)
Diff to previous 603 , to selected 1045
it builds now, but there are known issues - particularly with reaction field...

Revision 603 - (view) (annotate) - [select for diffs]
Modified Fri Sep 16 16:07:39 2005 UTC (19 years, 7 months ago) by chrisfen
Original Path: trunk/src/brains/SimInfo.cpp
File length: 34538 byte(s)
Diff to previous 598 , to selected 1045
some fixes but even more breaking (cutting out the old way to do reaction field)

Revision 598 - (view) (annotate) - [select for diffs]
Modified Thu Sep 15 00:14:35 2005 UTC (19 years, 7 months ago) by chrisfen
Original Path: trunk/src/brains/SimInfo.cpp
File length: 34847 byte(s)
Diff to previous 586 , to selected 1045
changes to include the coulombicCorrection selector

Revision 586 - (view) (annotate) - [select for diffs]
Modified Wed Sep 7 20:46:46 2005 UTC (19 years, 7 months ago) by gezelter
Original Path: trunk/src/brains/SimInfo.cpp
File length: 33570 byte(s)
Diff to previous 580 , to selected 1045
adding c-side interface to change cutoff Policy

Revision 580 - (view) (annotate) - [select for diffs]
Modified Tue Aug 30 18:23:50 2005 UTC (19 years, 8 months ago) by chrisfen
Original Path: trunk/src/brains/SimInfo.cpp
File length: 32732 byte(s)
Diff to previous 557 , to selected 1045
made some changes for implementing the wolf potential

Revision 557 - (view) (annotate) - [select for diffs]
Modified Tue May 31 22:31:54 2005 UTC (19 years, 11 months ago) by chuckv
Original Path: trunk/src/brains/SimInfo.cpp
File length: 32337 byte(s)
Diff to previous 555 , to selected 1045
Changes to remove angular momentum.

Revision 555 - (view) (annotate) - [select for diffs]
Modified Mon May 30 14:01:52 2005 UTC (19 years, 11 months ago) by chuckv
Original Path: trunk/src/brains/SimInfo.cpp
File length: 32276 byte(s)
Diff to previous 523 , to selected 1045
Added method to remove system angular momentum to velocitizer and added method to calculate system angular momentum to siminfo.

Revision 523 - (view) (annotate) - [select for diffs]
Modified Thu May 5 14:47:35 2005 UTC (20 years ago) by chrisfen
Original Path: trunk/src/brains/SimInfo.cpp
File length: 28450 byte(s)
Diff to previous 507 , to selected 1045
OOPSE setup for TAP water.  It's not parametrized, but OOPSE will now let me run it...

Revision 507 - (view) (annotate) - [select for diffs]
Modified Fri Apr 15 22:04:00 2005 UTC (20 years ago) by gezelter
Original Path: trunk/src/brains/SimInfo.cpp
File length: 28191 byte(s)
Diff to previous 490 , to selected 1045
xemacs has been drafted to perform our indentation services

Revision 490 - (view) (annotate) - [select for diffs]
Modified Wed Apr 13 18:41:17 2005 UTC (20 years ago) by tim
Original Path: trunk/src/brains/SimInfo.cpp
File length: 29338 byte(s)
Diff to previous 435 , to selected 1045
more memory leak are fixed

Revision 435 - (view) (annotate) - [select for diffs]
Modified Fri Mar 11 15:55:17 2005 UTC (20 years, 1 month ago) by tim
Original Path: trunk/src/brains/SimInfo.cpp
File length: 29333 byte(s)
Diff to previous 432 , to selected 1045
pairs inside cutoff group should not be excluded

Revision 432 - (view) (annotate) - [select for diffs]
Modified Fri Mar 11 15:00:20 2005 UTC (20 years, 1 month ago) by tim
Original Path: trunk/src/brains/SimInfo.cpp
File length: 30310 byte(s)
Diff to previous 430 , to selected 1045
clean up SimInfo; modify the images of SelectionExpression.html

Revision 430 - (view) (annotate) - [select for diffs]
Modified Thu Mar 10 23:56:42 2005 UTC (20 years, 1 month ago) by tim
Original Path: trunk/src/brains/SimInfo.cpp
File length: 30509 byte(s)
Diff to previous 413 , to selected 1045
adding exclude pairs for rigidbody and cutoff group

Revision 413 - (view) (annotate) - [select for diffs]
Modified Wed Mar 9 17:30:29 2005 UTC (20 years, 1 month ago) by tim
Original Path: trunk/src/brains/SimInfo.cpp
File length: 28564 byte(s)
Diff to previous 398 , to selected 1045
adding IndexFinder which is used to select the molecules; Seperate ElectrostaticAtomTypesSectionParser into
ChargeAtomTypesSectionParser and MultipoleAtomTypesSectionParser;remove print dipole option from Dump2XYZ;

Revision 398 - (view) (annotate) - [select for diffs]
Modified Mon Mar 7 22:39:33 2005 UTC (20 years, 1 month ago) by tim
Original Path: trunk/src/brains/SimInfo.cpp
File length: 28679 byte(s)
Diff to previous 334 , to selected 1045
Fixing a bug in BitSet.cpp

Revision 334 - (view) (annotate) - [select for diffs]
Modified Mon Feb 14 17:57:01 2005 UTC (20 years, 2 months ago) by tim
Original Path: trunk/src/brains/SimInfo.cpp
File length: 28575 byte(s)
Diff to previous 331 , to selected 1045
begin bug fix

Revision 331 - (view) (annotate) - [select for diffs]
Modified Sun Feb 13 21:18:27 2005 UTC (20 years, 2 months ago) by tim
Original Path: trunk/src/brains/SimInfo.cpp
File length: 28567 byte(s)
Diff to previous 328 , to selected 1045
fix a bug in calculating  bytes per stuntdouble

Revision 328 - (view) (annotate) - [select for diffs]
Modified Sun Feb 13 20:36:24 2005 UTC (20 years, 2 months ago) by tim
Original Path: trunk/src/brains/SimInfo.cpp
File length: 28496 byte(s)
Diff to previous 326 , to selected 1045
fixed a bug in SimInfo::getCutoff()

Revision 326 - (view) (annotate) - [select for diffs]
Modified Sun Feb 13 20:05:42 2005 UTC (20 years, 2 months ago) by tim
Original Path: trunk/src/brains/SimInfo.cpp
File length: 28506 byte(s)
Diff to previous 316 , to selected 1045
maximum length defaults to the cutoff radius

Revision 316 - (view) (annotate) - [select for diffs]
Modified Fri Feb 11 22:41:02 2005 UTC (20 years, 2 months ago) by tim
Original Path: trunk/src/brains/SimInfo.cpp
File length: 28498 byte(s)
Diff to previous 292 , to selected 1045
adding one more constructor to Snapshot to create customized DataStorage

Revision 292 - (view) (annotate) - [select for diffs]
Modified Fri Feb 4 22:44:15 2005 UTC (20 years, 2 months ago) by tim
Original Path: trunk/src/brains/SimInfo.cpp
File length: 28487 byte(s)
Diff to previous 274 , to selected 1045
adding SelectionManager into SimInfo

Revision 274 - (view) (annotate) - [select for diffs]
Modified Tue Jan 25 21:59:18 2005 UTC (20 years, 3 months ago) by tim
Original Path: trunk/src/brains/SimInfo.cpp
File length: 28346 byte(s)
Diff to previous 246 , to selected 1045
fix a bug in SimInfo, use number of cutoff stamp as counter to loop over rigidbody stamp

Revision 246 - (view) (annotate) - [select for diffs]
Modified Wed Jan 12 22:41:40 2005 UTC (20 years, 3 months ago) by gezelter
Original Path: trunk/src/brains/SimInfo.cpp
File length: 28347 byte(s)
Diff to previous 143 , to selected 1045
merging new_design branch into OOPSE-2.0

Revision 143 - (view) (annotate) - [select for diffs]
Modified Fri Oct 22 22:54:01 2004 UTC (20 years, 6 months ago) by chrisfen
Original Path: trunk/src/brains/SimInfo.cpp
File length: 14181 byte(s)
Diff to previous 124 , to selected 1045
fixey fixey the breakey breakey

Revision 124 - (view) (annotate) - [select for diffs]
Modified Wed Oct 20 20:46:20 2004 UTC (20 years, 6 months ago) by chuckv
Original Path: trunk/src/brains/SimInfo.cpp
File length: 13839 byte(s)
Diff to previous 3 , to selected 1045
Fortran/C++ interface de-obfuscation project (It is a very long story)

Revision 3 - (view) (annotate) - [select for diffs]
Modified Fri Sep 24 16:27:58 2004 UTC (20 years, 7 months ago) by tim
Original Path: trunk/src/brains/SimInfo.cpp
File length: 13763 byte(s)
Diff to previous 2 , to selected 1045
change the #include in source files

Revision 2 - (view) (annotate) - [select for diffs]
Added Fri Sep 24 04:16:43 2004 UTC (20 years, 7 months ago) by gezelter
Original Path: trunk/src/brains/SimInfo.cpp
File length: 13719 byte(s)
Diff to selected 1045
Import of OOPSE v. 2.0

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