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root/OpenMD/branches/development/src/brains/SimInfo.cpp
Revision 1798 - (view) (annotate) - [select for diffs]
Modified Thu Sep 13 14:10:11 2012 UTC (12 years, 7 months ago) by gezelter
File length: 32843 byte(s)
Diff to previous 1779 , to selected 726
Merged trunk changes into the development branch

Revision 1779 - (view) (annotate) - [select for diffs]
Modified Mon Aug 20 17:51:39 2012 UTC (12 years, 8 months ago) by gezelter
File length: 32768 byte(s)
Diff to previous 1769 , to selected 726
Prevent a memory access bug when dump files aren't configured correctly.

Revision 1769 - (view) (annotate) - [select for diffs]
Modified Mon Jul 9 14:15:52 2012 UTC (12 years, 9 months ago) by gezelter
File length: 32747 byte(s)
Diff to previous 1767 , to selected 726
Code readability updates.

Revision 1767 - (view) (annotate) - [select for diffs]
Modified Fri Jul 6 22:01:58 2012 UTC (12 years, 9 months ago) by gezelter
File length: 33156 byte(s)
Diff to previous 1764 , to selected 726
Various fixes required to compile OpenMD with the MS Visual C++ compiler

Revision 1764 - (view) (annotate) - [select for diffs]
Modified Tue Jul 3 18:32:27 2012 UTC (12 years, 9 months ago) by gezelter
File length: 33025 byte(s)
Diff to previous 1760 , to selected 726
Refactored Snapshot and Stats to use the Accumulator classes.  Collected
a number of methods into Thermo that belonged there.

Revision 1760 - (view) (annotate) - [select for diffs]
Modified Thu Jun 21 19:26:46 2012 UTC (12 years, 10 months ago) by gezelter
File length: 39606 byte(s)
Diff to previous 1750 , to selected 726
Some bugfixes (CholeskyDecomposition), more work on fluctuating charges,
migrating stats stuff into frameData

Revision 1750 - (view) (annotate) - [select for diffs]
Modified Thu Jun 7 12:53:46 2012 UTC (12 years, 10 months ago) by gezelter
File length: 39610 byte(s)
Diff to previous 1744 , to selected 726
Fixing some bugs in optimization, fixing status functions so that they
dump correctly (although some things are deferred until the Stats is
accumulator-based).

Revision 1744 - (view) (annotate) - [select for diffs]
Modified Tue Jun 5 18:07:08 2012 UTC (12 years, 10 months ago) by gezelter
File length: 39659 byte(s)
Diff to previous 1725 , to selected 726
Fixes for minimization

Revision 1725 - (view) (annotate) - [select for diffs]
Modified Sat May 26 18:13:43 2012 UTC (12 years, 11 months ago) by gezelter
File length: 39582 byte(s)
Diff to previous 1715 , to selected 726
Individual ForceField classes have been removed (they were essentially
all duplicates anyway).  

ForceField has moved to brains, and since only one force field is in
play at any time, the ForceFieldFactory and Register methods have been
removed.  


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 726
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 726
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 726
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 726
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 726
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 726
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 726
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 726
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 726
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 726
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 726
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 726
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 726
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 726
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 726
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 726
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 726
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 726
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 726
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 726
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 726
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 726
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 726
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 726
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 726
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 726
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 726
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 726
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 726
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 726
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 726
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 726
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 726
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 726
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 726
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 726
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 726
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 726
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 726
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 726
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 726
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 726
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 726
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 726
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 , to selected 726
refined the reaction field dielectric passing

Revision 1045 - (view) (annotate) - [select for diffs]
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 , to selected 726
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 726
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 726
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 726
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 726
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 726
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 726
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 726
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 726
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 726
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 726
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 726
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 726
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
Sutton-Chen added to SimInfo

Revision 726 - (view) (annotate) - [selected]
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
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 726
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 726
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 726
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 726
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 726
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 726
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 726
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 726
rewrite Globals

Revision 645 - (view) (annotate) - [select for diffs]
Modified Tue Oct 4 19:34:03 2005 UTC (19 years, 6 months ago) by chrisfen
Original Path: trunk/src/brains/SimInfo.cpp
File length: 35547 byte(s)
Diff to previous 629 , to selected 726
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 726
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 726
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 726
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 726
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 726
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 726
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 726
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 726
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 726
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 726
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 726
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 726
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 (19 years, 11 months ago) by chrisfen
Original Path: trunk/src/brains/SimInfo.cpp
File length: 28450 byte(s)
Diff to previous 507 , to selected 726
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 726
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 726
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 726
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 726
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 726
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 726
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 726
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 726
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 726
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 726
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 726
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 726
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 726
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 726
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 726
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 726
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 726
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 726
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 726
Import of OOPSE v. 2.0

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