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root/OpenMD/trunk/src/brains/SimInfo.hpp
Revision 1953 - (view) (annotate) - [select for diffs]
Modified Thu Dec 5 18:19:26 2013 UTC (11 years, 4 months ago) by gezelter
File length: 24351 byte(s)
Diff to previous 1929 
Rewrote much of selection module, added a bond correlation function
Revision 1929 - (view) (annotate) - [select for diffs]
Modified Mon Aug 19 13:12:00 2013 UTC (11 years, 8 months ago) by gezelter
File length: 23524 byte(s)
Diff to previous 1879 
Backing out fluc-rho and putting back the Electrostatic fluctuating
charge with coulomb integrals for atoms within a region.
Revision 1879 - (view) (annotate) - [select for diffs]
Modified Sun Jun 16 15:15:42 2013 UTC (11 years, 10 months ago) by gezelter
File length: 23293 byte(s)
Diff to previous 1846 
MERGE OpenMD development 1783:1878 into trunk
Revision 1846 - (view) (annotate) - [select for diffs]
Modified Thu Jan 31 15:55:47 2013 UTC (12 years, 3 months ago) by gezelter
File length: 23112 byte(s)
Diff to previous 1782 
Bug fix in Tetrahedrality parameter Z exposed another bug in SimInfo.
Revision 1782 - (view) (annotate) - [select for diffs]
Modified Wed Aug 22 02:28:28 2012 UTC (12 years, 8 months ago) by gezelter
File length: 23141 byte(s)
Diff to previous 1442 
MERGE OpenMD development branch 1465:1781 into trunk
Revision 1442 - (view) (annotate) - [select for diffs]
Modified Mon May 10 17:28:26 2010 UTC (14 years, 11 months ago) by gezelter
File length: 21426 byte(s)
Diff to previous 1390 
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
File length: 21426 byte(s)
Diff to previous 1386 
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
File length: 21381 byte(s)
Diff to previous 1313 
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
File length: 21383 byte(s)
Diff to previous 1292 
General bug-fixes and other changes to make particle pots work with
the Helfand Energy correlation function
Revision 1292 - (view) (annotate) - [select for diffs]
Modified Fri Sep 12 20:51:22 2008 UTC (16 years, 7 months ago) by chuckv
File length: 21385 byte(s)
Diff to previous 1287 
fixed thermo bug
Revision 1287 - (view) (annotate) - [select for diffs]
Modified Wed Sep 10 18:11:32 2008 UTC (16 years, 7 months ago) by gezelter
File length: 21293 byte(s)
Diff to previous 1277 
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
File length: 21015 byte(s)
Diff to previous 1241 
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
File length: 20853 byte(s)
Diff to previous 1129 
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
File length: 20880 byte(s)
Diff to previous 1126 
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
File length: 20779 byte(s)
Diff to previous 1103 
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 1103 - (view) (annotate) - [select for diffs]
Modified Fri Dec 29 20:21:53 2006 UTC (18 years, 4 months ago) by chuckv
File length: 20491 byte(s)
Diff to previous 1024 
Added function to calculate volume based on ellipsoid definded by radius of gyration.
Revision 1024 - (view) (annotate) - [select for diffs]
Modified Wed Aug 30 18:42:29 2006 UTC (18 years, 8 months ago) by tim
File length: 20186 byte(s)
Diff to previous 998 
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
File length: 19064 byte(s)
Diff to previous 963 
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
File length: 18776 byte(s)
Diff to previous 945 
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
File length: 18760 byte(s)
Diff to previous 770 
Adding spherical boundary conditions to LD integrator
Revision 770 - (view) (annotate) - [select for diffs]
Modified Fri Dec 2 15:38:03 2005 UTC (19 years, 5 months ago) by tim
File length: 18593 byte(s)
Diff to previous 764 
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
File length: 18699 byte(s)
Diff to previous 726 
Cutoff Mixing fixes
Revision 726 - (view) (annotate) - [select for diffs]
Modified Fri Nov 11 15:22:11 2005 UTC (19 years, 5 months ago) by chrisfen
File length: 18701 byte(s)
Diff to previous 604 
added in a 5th order polynomial switching function option
Revision 604 - (view) (annotate) - [select for diffs]
Modified Fri Sep 16 19:00:12 2005 UTC (19 years, 7 months ago) by chrisfen
File length: 18587 byte(s)
Diff to previous 598 
it builds now, but there are known issues - particularly with 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
File length: 18578 byte(s)
Diff to previous 555 
changes to include the coulombicCorrection selector
Revision 555 - (view) (annotate) - [select for diffs]
Modified Mon May 30 14:01:52 2005 UTC (19 years, 11 months ago) by chuckv
File length: 18444 byte(s)
Diff to previous 507 
Added method to remove system angular momentum to velocitizer and added method to calculate system angular momentum to siminfo.
Revision 507 - (view) (annotate) - [select for diffs]
Modified Fri Apr 15 22:04:00 2005 UTC (20 years ago) by gezelter
File length: 18021 byte(s)
Diff to previous 490 
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
File length: 19539 byte(s)
Diff to previous 417 
more memory leak are fixed
Revision 417 - (view) (annotate) - [select for diffs]
Modified Thu Mar 10 15:10:24 2005 UTC (20 years, 1 month ago) by chrisfen
File length: 19497 byte(s)
Diff to previous 413 
First commit of the new restraints code
Revision 413 - (view) (annotate) - [select for diffs]
Modified Wed Mar 9 17:30:29 2005 UTC (20 years, 1 month ago) by tim
File length: 19248 byte(s)
Diff to previous 384 
adding IndexFinder which is used to select the molecules; Seperate ElectrostaticAtomTypesSectionParser into
ChargeAtomTypesSectionParser and MultipoleAtomTypesSectionParser;remove print dipole option from Dump2XYZ;
Revision 384 - (view) (annotate) - [select for diffs]
Modified Tue Mar 1 19:11:47 2005 UTC (20 years, 2 months ago) by tim
File length: 19378 byte(s)
Diff to previous 326 
adding OOPSERandNumGen
Revision 326 - (view) (annotate) - [select for diffs]
Modified Sun Feb 13 20:05:42 2005 UTC (20 years, 2 months ago) by tim
File length: 19665 byte(s)
Diff to previous 322 
maximum length defaults to the cutoff radius
Revision 322 - (view) (annotate) - [select for diffs]
Modified Sun Feb 13 08:05:33 2005 UTC (20 years, 2 months ago) by tim
File length: 19613 byte(s)
Diff to previous 316 
more work in dynamicProps
Revision 316 - (view) (annotate) - [select for diffs]
Modified Fri Feb 11 22:41:02 2005 UTC (20 years, 2 months ago) by tim
File length: 19622 byte(s)
Diff to previous 292 
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
File length: 19640 byte(s)
Diff to previous 246 
adding SelectionManager into SimInfo
Revision 246 - (view) (annotate) - [select for diffs]
Modified Wed Jan 12 22:41:40 2005 UTC (20 years, 3 months ago) by gezelter
File length: 19483 byte(s)
Diff to previous 221 
merging new_design branch into OOPSE-2.0
Revision 221 - (view) (annotate) - [select for diffs]
Modified Tue Nov 23 22:48:31 2004 UTC (20 years, 5 months ago) by chrisfen
File length: 6819 byte(s)
Diff to previous 143 
Improvements to restraints
Revision 143 - (view) (annotate) - [select for diffs]
Modified Fri Oct 22 22:54:01 2004 UTC (20 years, 6 months ago) by chrisfen
File length: 6756 byte(s)
Diff to previous 124 
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
File length: 6655 byte(s)
Diff to previous 3 
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
File length: 7102 byte(s)
Diff to previous 2 
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
File length: 6984 byte(s) 
Import of OOPSE v. 2.0

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