[ViewVC] Log of: OpenMD/trunk/src/brains/SimInfo.cpp

Revision 1089 - (view) (annotate) - [select for diffs]
Modified Wed Nov 1 22:22:44 2006 UTC (19 years ago) by chrisfen
File length: 46172 byte(s)
Diff to previous 1078

user selected dampingAlpha now gets set

Revision 1078 - (view) (annotate) - [select for diffs]
Modified Wed Oct 18 21:58:48 2006 UTC (19 years ago) by gezelter
File length: 46109 byte(s)
Diff to previous 1050

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 (19 years, 1 month ago) by chrisfen
File length: 46092 byte(s)
Diff to previous 1045

refined the reaction field dielectric passing

Revision 1045 - (view) (annotate) - [select for diffs]
Modified Thu Sep 21 18:25:17 2006 UTC (19 years, 1 month ago) by chrisfen
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 (19 years, 2 months ago) by tim
File length: 45909 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 (19 years, 4 months ago) by chrisfen
File length: 45290 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 (19 years, 5 months ago) by tim
File length: 44448 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, 6 months ago) by gezelter
File length: 44384 byte(s)
Diff to previous 879

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, 9 months ago) by chrisfen
File length: 44198 byte(s)
Diff to previous 878

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, 9 months ago) by chrisfen
File length: 44178 byte(s)
Diff to previous 853

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, 9 months ago) by chrisfen
File length: 43521 byte(s)
Diff to previous 834

unifying function name in electrostatics

Revision 834 - (view) (annotate) - [select for diffs]
Modified Fri Dec 30 23:15:59 2005 UTC (19 years, 10 months ago) by chuckv
File length: 43515 byte(s)
Diff to previous 809

More Sutton-Chen bug fixes.

Revision 809 - (view) (annotate) - [select for diffs]
Modified Mon Dec 12 19:32:50 2005 UTC (19 years, 10 months ago) by gezelter
File length: 43167 byte(s)
Diff to previous 770

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, 11 months ago) by tim
File length: 43176 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, 11 months ago) by gezelter
File length: 43289 byte(s)
Diff to previous 749

Cutoff Mixing fixes

Revision 749 - (view) (annotate) - [select for diffs]
Modified Wed Nov 16 23:10:02 2005 UTC (19 years, 11 months ago) by tim
File length: 43157 byte(s)
Diff to previous 734

OptionSectionParser get compiled

Revision 734 - (view) (annotate) - [select for diffs]
Modified Tue Nov 15 16:05:38 2005 UTC (19 years, 11 months ago) by chuckv
File length: 37827 byte(s)
Diff to previous 726

Sutton-Chen added to SimInfo

Revision 726 - (view) (annotate) - [select for diffs]
Modified Fri Nov 11 15:22:11 2005 UTC (19 years, 11 months ago) by chrisfen
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, 11 months ago) by chrisfen
File length: 36730 byte(s)
Diff to previous 716

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 (20 years ago) by chrisfen
File length: 36742 byte(s)
Diff to previous 709

improvements in shifted-force

Revision 709 - (view) (annotate) - [select for diffs]
Modified Wed Nov 2 20:36:15 2005 UTC (20 years ago) by chrisfen
File length: 36710 byte(s)
Diff to previous 705

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 (20 years ago) by chrisfen
File length: 36002 byte(s)
Diff to previous 701

fixed a capitalization problem with NPT integrator initialization

Revision 701 - (view) (annotate) - [select for diffs]
Modified Wed Oct 26 23:32:25 2005 UTC (20 years ago) by chrisfen
File length: 35771 byte(s)
Diff to previous 691

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 (20 years ago) by chrisfen
File length: 35771 byte(s)
Diff to previous 682

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 (20 years ago) by chrisfen
File length: 35792 byte(s)
Diff to previous 665

merged reaction field with electrostatics.F90

Revision 665 - (view) (annotate) - [select for diffs]
Modified Thu Oct 13 22:26:47 2005 UTC (20 years ago) by tim
File length: 35785 byte(s)
Diff to previous 645

rewrite Globals

Revision 645 - (view) (annotate) - [select for diffs]
Modified Tue Oct 4 19:34:03 2005 UTC (20 years, 1 month ago) by chrisfen
File length: 35547 byte(s)
Diff to previous 629

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 (20 years, 1 month ago) by chuckv
File length: 35368 byte(s)
Diff to previous 611

Added support for skinThickness keyword to Globals.

Revision 611 - (view) (annotate) - [select for diffs]
Modified Mon Sep 19 23:21:46 2005 UTC (20 years, 1 month ago) by chrisfen
File length: 35255 byte(s)
Diff to previous 610

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 (20 years, 1 month ago) by chrisfen
File length: 34919 byte(s)
Diff to previous 608

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 (20 years, 1 month ago) by chrisfen
File length: 34538 byte(s)
Diff to previous 606

xlf found a bug that ifc missed...

Revision 606 - (view) (annotate) - [select for diffs]
Modified Fri Sep 16 19:35:14 2005 UTC (20 years, 1 month ago) by chrisfen
File length: 34559 byte(s)
Diff to previous 604

fixed a capitalization error

Revision 604 - (view) (annotate) - [select for diffs]
Modified Fri Sep 16 19:00:12 2005 UTC (20 years, 1 month ago) by chrisfen
File length: 34559 byte(s)
Diff to previous 603

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 (20 years, 1 month ago) by chrisfen
File length: 34538 byte(s)
Diff to previous 598

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 (20 years, 1 month ago) by chrisfen
File length: 34847 byte(s)
Diff to previous 586

changes to include the coulombicCorrection selector

Revision 586 - (view) (annotate) - [select for diffs]
Modified Wed Sep 7 20:46:46 2005 UTC (20 years, 1 month ago) by gezelter
File length: 33570 byte(s)
Diff to previous 580

adding c-side interface to change cutoff Policy

Revision 580 - (view) (annotate) - [select for diffs]
Modified Tue Aug 30 18:23:50 2005 UTC (20 years, 2 months ago) by chrisfen
File length: 32732 byte(s)
Diff to previous 557

made some changes for implementing the wolf potential

Revision 557 - (view) (annotate) - [select for diffs]
Modified Tue May 31 22:31:54 2005 UTC (20 years, 5 months ago) by chuckv
File length: 32337 byte(s)
Diff to previous 555

Changes to remove angular momentum.

Revision 555 - (view) (annotate) - [select for diffs]
Modified Mon May 30 14:01:52 2005 UTC (20 years, 5 months ago) by chuckv
File length: 32276 byte(s)
Diff to previous 523

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, 6 months ago) by chrisfen
File length: 28450 byte(s)
Diff to previous 507

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, 6 months ago) by gezelter
File length: 28191 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, 6 months ago) by tim
File length: 29338 byte(s)
Diff to previous 435

more memory leak are fixed

Revision 435 - (view) (annotate) - [select for diffs]
Modified Fri Mar 11 15:55:17 2005 UTC (20 years, 7 months ago) by tim
File length: 29333 byte(s)
Diff to previous 432

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, 7 months ago) by tim
File length: 30310 byte(s)
Diff to previous 430

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, 7 months ago) by tim
File length: 30509 byte(s)
Diff to previous 413

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, 7 months ago) by tim
File length: 28564 byte(s)
Diff to previous 398

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, 7 months ago) by tim
File length: 28679 byte(s)
Diff to previous 334

Fixing a bug in BitSet.cpp

Revision 334 - (view) (annotate) - [select for diffs]
Modified Mon Feb 14 17:57:01 2005 UTC (20 years, 8 months ago) by tim
File length: 28575 byte(s)
Diff to previous 331

begin bug fix

Revision 331 - (view) (annotate) - [select for diffs]
Modified Sun Feb 13 21:18:27 2005 UTC (20 years, 8 months ago) by tim
File length: 28567 byte(s)
Diff to previous 328

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, 8 months ago) by tim
File length: 28496 byte(s)
Diff to previous 326

fixed a bug in SimInfo::getCutoff()

Revision 326 - (view) (annotate) - [select for diffs]
Modified Sun Feb 13 20:05:42 2005 UTC (20 years, 8 months ago) by tim
File length: 28506 byte(s)
Diff to previous 316

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, 8 months ago) by tim
File length: 28498 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, 8 months ago) by tim
File length: 28487 byte(s)
Diff to previous 274

adding SelectionManager into SimInfo

Revision 274 - (view) (annotate) - [select for diffs]
Modified Tue Jan 25 21:59:18 2005 UTC (20 years, 9 months ago) by tim
File length: 28346 byte(s)
Diff to previous 246

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, 9 months ago) by gezelter
File length: 28347 byte(s)
Diff to previous 143

merging new_design branch into OOPSE-2.0

Revision 143 - (view) (annotate) - [select for diffs]
Modified Fri Oct 22 22:54:01 2004 UTC (21 years ago) by chrisfen
File length: 14181 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 (21 years ago) by chuckv
File length: 13839 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 (21 years, 1 month ago) by tim
File length: 13763 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 (21 years, 1 month ago) by gezelter
File length: 13719 byte(s)

Import of OOPSE v. 2.0

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