[ViewVC] Log of: group/trunk/OOPSE-2.0/src/brains/SimInfo.cpp

Revision 2552 - (view) (annotate) - [select for diffs]
Modified Thu Jan 12 16:47:25 2006 UTC (18 years, 5 months ago) by chrisfen
File length: 43521 byte(s)
Diff to previous 2533

unifying function name in electrostatics

Revision 2533 - (view) (annotate) - [select for diffs]
Modified Fri Dec 30 23:15:59 2005 UTC (18 years, 6 months ago) by chuckv
File length: 43515 byte(s)
Diff to previous 2508

More Sutton-Chen bug fixes.

Revision 2508 - (view) (annotate) - [select for diffs]
Modified Mon Dec 12 19:32:50 2005 UTC (18 years, 6 months ago) by gezelter
File length: 43167 byte(s)
Diff to previous 2469

made some minor changes to allow compilation with the portland group
compilers

Revision 2469 - (view) (annotate) - [select for diffs]
Modified Fri Dec 2 15:38:03 2005 UTC (18 years, 7 months ago) by tim
File length: 43176 byte(s)
Diff to previous 2463

End of the Link --> List
Return of the Oject-Oriented
replace yacc/lex parser with antlr parser

Revision 2463 - (view) (annotate) - [select for diffs]
Modified Mon Nov 21 22:59:21 2005 UTC (18 years, 7 months ago) by gezelter
File length: 43289 byte(s)
Diff to previous 2448

Cutoff Mixing fixes

Revision 2448 - (view) (annotate) - [select for diffs]
Modified Wed Nov 16 23:10:02 2005 UTC (18 years, 7 months ago) by tim
File length: 43157 byte(s)
Diff to previous 2433

OptionSectionParser get compiled

Revision 2433 - (view) (annotate) - [select for diffs]
Modified Tue Nov 15 16:05:38 2005 UTC (18 years, 7 months ago) by chuckv
File length: 37827 byte(s)
Diff to previous 2425

Sutton-Chen added to SimInfo

Revision 2425 - (view) (annotate) - [select for diffs]
Modified Fri Nov 11 15:22:11 2005 UTC (18 years, 7 months ago) by chrisfen
File length: 37653 byte(s)
Diff to previous 2419

added in a 5th order polynomial switching function option

Revision 2419 - (view) (annotate) - [select for diffs]
Modified Tue Nov 8 13:32:06 2005 UTC (18 years, 8 months ago) by chrisfen
File length: 36730 byte(s)
Diff to previous 2415

Added a keyword for output of forces and torques

Revision 2415 - (view) (annotate) - [select for diffs]
Modified Thu Nov 3 23:12:27 2005 UTC (18 years, 8 months ago) by chrisfen
File length: 36742 byte(s)
Diff to previous 2408

improvements in shifted-force

Revision 2408 - (view) (annotate) - [select for diffs]
Modified Wed Nov 2 20:36:15 2005 UTC (18 years, 8 months ago) by chrisfen
File length: 36710 byte(s)
Diff to previous 2404

again, changing how we deal with summation and screening methods

Revision 2404 - (view) (annotate) - [select for diffs]
Modified Tue Nov 1 19:14:27 2005 UTC (18 years, 8 months ago) by chrisfen
File length: 36002 byte(s)
Diff to previous 2400

fixed a capitalization problem with NPT integrator initialization

Revision 2400 - (view) (annotate) - [select for diffs]
Modified Wed Oct 26 23:32:25 2005 UTC (18 years, 8 months ago) by chrisfen
File length: 35771 byte(s)
Diff to previous 2390

changed the default switching radius to 85% of rcut

Revision 2390 - (view) (annotate) - [select for diffs]
Modified Wed Oct 19 19:24:40 2005 UTC (18 years, 8 months ago) by chrisfen
File length: 35771 byte(s)
Diff to previous 2381

Still had some globals toUpper problems - these changes should fix those...

Revision 2381 - (view) (annotate) - [select for diffs]
Modified Tue Oct 18 15:01:42 2005 UTC (18 years, 8 months ago) by chrisfen
File length: 35792 byte(s)
Diff to previous 2364

merged reaction field with electrostatics.F90

Revision 2364 - (view) (annotate) - [select for diffs]
Modified Thu Oct 13 22:26:47 2005 UTC (18 years, 8 months ago) by tim
File length: 35785 byte(s)
Diff to previous 2344

rewrite Globals

Revision 2344 - (view) (annotate) - [select for diffs]
Modified Tue Oct 4 19:34:03 2005 UTC (18 years, 9 months ago) by chrisfen
File length: 35547 byte(s)
Diff to previous 2328

fixed an annoying mass ratio bug that results in simulation failure with massless particles

Revision 2328 - (view) (annotate) - [select for diffs]
Modified Mon Sep 26 15:58:17 2005 UTC (18 years, 9 months ago) by chuckv
File length: 35368 byte(s)
Diff to previous 2310

Added support for skinThickness keyword to Globals.

Revision 2310 - (view) (annotate) - [select for diffs]
Modified Mon Sep 19 23:21:46 2005 UTC (18 years, 9 months ago) by chrisfen
File length: 35255 byte(s)
Diff to previous 2309

Fixed bugs in reaction field, now it appears as though it really is working...

Revision 2309 - (view) (annotate) - [select for diffs]
Modified Sun Sep 18 20:45:38 2005 UTC (18 years, 9 months ago) by chrisfen
File length: 34919 byte(s)
Diff to previous 2307

reaction field seems to work now, still need to do some testing...

Revision 2307 - (view) (annotate) - [select for diffs]
Modified Fri Sep 16 21:07:45 2005 UTC (18 years, 9 months ago) by chrisfen
File length: 34538 byte(s)
Diff to previous 2305

xlf found a bug that ifc missed...

Revision 2305 - (view) (annotate) - [select for diffs]
Modified Fri Sep 16 19:35:14 2005 UTC (18 years, 9 months ago) by chrisfen
File length: 34559 byte(s)
Diff to previous 2303

fixed a capitalization error

Revision 2303 - (view) (annotate) - [select for diffs]
Modified Fri Sep 16 19:00:12 2005 UTC (18 years, 9 months ago) by chrisfen
File length: 34559 byte(s)
Diff to previous 2302

it builds now, but there are known issues - particularly with reaction field...

Revision 2302 - (view) (annotate) - [select for diffs]
Modified Fri Sep 16 16:07:39 2005 UTC (18 years, 9 months ago) by chrisfen
File length: 34538 byte(s)
Diff to previous 2297

some fixes but even more breaking (cutting out the old way to do reaction field)

Revision 2297 - (view) (annotate) - [select for diffs]
Modified Thu Sep 15 00:14:35 2005 UTC (18 years, 9 months ago) by chrisfen
File length: 34847 byte(s)
Diff to previous 2285

changes to include the coulombicCorrection selector

Revision 2285 - (view) (annotate) - [select for diffs]
Modified Wed Sep 7 20:46:46 2005 UTC (18 years, 10 months ago) by gezelter
File length: 33570 byte(s)
Diff to previous 2279

adding c-side interface to change cutoff Policy

Revision 2279 - (view) (annotate) - [select for diffs]
Modified Tue Aug 30 18:23:50 2005 UTC (18 years, 10 months ago) by chrisfen
File length: 32732 byte(s)
Diff to previous 2256

made some changes for implementing the wolf potential

Revision 2256 - (view) (annotate) - [select for diffs]
Modified Tue May 31 22:31:54 2005 UTC (19 years, 1 month ago) by chuckv
File length: 32337 byte(s)
Diff to previous 2252

Changes to remove angular momentum.

Revision 2252 - (view) (annotate) - [select for diffs]
Modified Mon May 30 14:01:52 2005 UTC (19 years, 1 month ago) by chuckv
File length: 32276 byte(s)
Diff to previous 2220

Added method to remove system angular momentum to velocitizer and added method to calculate system angular momentum to siminfo.

Revision 2220 - (view) (annotate) - [select for diffs]
Modified Thu May 5 14:47:35 2005 UTC (19 years, 2 months ago) by chrisfen
File length: 28450 byte(s)
Diff to previous 2204

OOPSE setup for TAP water.  It's not parametrized, but OOPSE will now let me run it...

Revision 2204 - (view) (annotate) - [select for diffs]
Modified Fri Apr 15 22:04:00 2005 UTC (19 years, 2 months ago) by gezelter
File length: 28191 byte(s)
Diff to previous 2187

xemacs has been drafted to perform our indentation services

Revision 2187 - (view) (annotate) - [select for diffs]
Modified Wed Apr 13 18:41:17 2005 UTC (19 years, 2 months ago) by tim
File length: 29338 byte(s)
Diff to previous 2119

more memory leak are fixed

Revision 2119 - (view) (annotate) - [select for diffs]
Modified Fri Mar 11 15:55:17 2005 UTC (19 years, 3 months ago) by tim
File length: 29333 byte(s)
Diff to previous 2116

pairs inside cutoff group should not be excluded

Revision 2116 - (view) (annotate) - [select for diffs]
Modified Fri Mar 11 15:00:20 2005 UTC (19 years, 3 months ago) by tim
File length: 30310 byte(s)
Diff to previous 2114

clean up SimInfo; modify the images of SelectionExpression.html

Revision 2114 - (view) (annotate) - [select for diffs]
Modified Thu Mar 10 23:56:42 2005 UTC (19 years, 3 months ago) by tim
File length: 30509 byte(s)
Diff to previous 2097

adding exclude pairs for rigidbody and cutoff group

Revision 2097 - (view) (annotate) - [select for diffs]
Modified Wed Mar 9 17:30:29 2005 UTC (19 years, 4 months ago) by tim
File length: 28564 byte(s)
Diff to previous 2082

adding IndexFinder which is used to select the molecules; Seperate ElectrostaticAtomTypesSectionParser into
ChargeAtomTypesSectionParser and MultipoleAtomTypesSectionParser;remove print dipole option from Dump2XYZ;

Revision 2082 - (view) (annotate) - [select for diffs]
Modified Mon Mar 7 22:39:33 2005 UTC (19 years, 4 months ago) by tim
File length: 28679 byte(s)
Diff to previous 2018

Fixing a bug in BitSet.cpp

Revision 2018 - (view) (annotate) - [select for diffs]
Modified Mon Feb 14 17:57:01 2005 UTC (19 years, 4 months ago) by tim
File length: 28575 byte(s)
Diff to previous 2015

begin bug fix

Revision 2015 - (view) (annotate) - [select for diffs]
Modified Sun Feb 13 21:18:27 2005 UTC (19 years, 4 months ago) by tim
File length: 28567 byte(s)
Diff to previous 2012

fix a bug in calculating  bytes per stuntdouble

Revision 2012 - (view) (annotate) - [select for diffs]
Modified Sun Feb 13 20:36:24 2005 UTC (19 years, 4 months ago) by tim
File length: 28496 byte(s)
Diff to previous 2010

fixed a bug in SimInfo::getCutoff()

Revision 2010 - (view) (annotate) - [select for diffs]
Modified Sun Feb 13 20:05:42 2005 UTC (19 years, 4 months ago) by tim
File length: 28506 byte(s)
Diff to previous 2000

maximum length defaults to the cutoff radius

Revision 2000 - (view) (annotate) - [select for diffs]
Modified Fri Feb 11 22:41:02 2005 UTC (19 years, 4 months ago) by tim
File length: 28498 byte(s)
Diff to previous 1976

adding one more constructor to Snapshot to create customized DataStorage

Revision 1976 - (view) (annotate) - [select for diffs]
Modified Fri Feb 4 22:44:15 2005 UTC (19 years, 5 months ago) by tim
File length: 28487 byte(s)
Diff to previous 1958

adding SelectionManager into SimInfo

Revision 1958 - (view) (annotate) - [select for diffs]
Modified Tue Jan 25 21:59:18 2005 UTC (19 years, 5 months ago) by tim
File length: 28346 byte(s)
Diff to previous 1930

fix a bug in SimInfo, use number of cutoff stamp as counter to loop over rigidbody stamp

Revision 1930 - (view) (annotate) - [select for diffs]
Modified Wed Jan 12 22:41:40 2005 UTC (19 years, 5 months ago) by gezelter
File length: 28347 byte(s)
Diff to previous 1636

merging new_design branch into OOPSE-2.0

Revision 1636 - (view) (annotate) - [select for diffs]
Modified Fri Oct 22 22:54:01 2004 UTC (19 years, 8 months ago) by chrisfen
File length: 14181 byte(s)
Diff to previous 1617

fixey fixey the breakey breakey

Revision 1617 - (view) (annotate) - [select for diffs]
Modified Wed Oct 20 20:46:20 2004 UTC (19 years, 8 months ago) by chuckv
File length: 13839 byte(s)
Diff to previous 1492

Fortran/C++ interface de-obfuscation project (It is a very long story)

Revision 1492 - (view) (annotate) - [select for diffs]
Modified Fri Sep 24 16:27:58 2004 UTC (19 years, 9 months ago) by tim
File length: 13763 byte(s)
Diff to previous 1490

change the #include in source files

Revision 1490 - (view) (annotate) - [select for diffs]
Added Fri Sep 24 04:16:43 2004 UTC (19 years, 9 months ago) by gezelter
File length: 13719 byte(s)

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