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root/group/trunk/OOPSE-4/src/io/Globals.hpp
Revision 3540 - (view) (annotate) - [select for diffs]
Modified Mon Oct 19 13:35:42 2009 UTC (15 years, 10 months ago) by skuang
File length: 7585 byte(s)
Diff to previous 3520 , to selected 2372
added options for RNEMD

Revision 3520 - (view) (annotate) - [select for diffs]
Modified Mon Sep 7 16:31:51 2009 UTC (15 years, 11 months ago) by cli2
File length: 7486 byte(s)
Diff to previous 3515 , to selected 2372
Added new restraint infrastructure
Added MolecularRestraints
Added ObjectRestraints
Added RestraintStamp
Updated thermodynamic integration to use ObjectRestraints
Added Quaternion mathematics for twist swing decompositions
Significantly updated RestWriter and RestReader to use dump-like files
Added selections for x, y, and z coordinates of atoms
Removed monolithic Restraints class
Fixed a few bugs in gradients of Euler angles in DirectionalAtom and RigidBody
Added some rotational capabilities to prinicpalAxisCalculator

Revision 3515 - (view) (annotate) - [select for diffs]
Modified Mon Jul 20 17:50:40 2009 UTC (16 years, 1 month ago) by gezelter
File length: 7690 byte(s)
Diff to previous 3514 , to selected 2372
Latest version of SMIPD with gamma set to thermal conductivity

Revision 3514 - (view) (annotate) - [select for diffs]
Modified Mon Jun 15 20:12:09 2009 UTC (16 years, 2 months ago) by gezelter
File length: 7590 byte(s)
Diff to previous 3490 , to selected 2372
Adding restraint keywords to Globals

Revision 3490 - (view) (annotate) - [select for diffs]
Modified Thu Apr 2 16:04:52 2009 UTC (16 years, 5 months ago) by gezelter
File length: 7101 byte(s)
Diff to previous 3486 , to selected 2372
Adding options to RNEMD for selecting particular StuntDoubles

Revision 3486 - (view) (annotate) - [select for diffs]
Modified Mon Mar 9 14:03:31 2009 UTC (16 years, 5 months ago) by gezelter
File length: 7044 byte(s)
Diff to previous 3470 , to selected 2372
Added keywords for RNEMD

Revision 3470 - (view) (annotate) - [select for diffs]
Modified Wed Oct 22 20:01:49 2008 UTC (16 years, 10 months ago) by gezelter
File length: 6867 byte(s)
Diff to previous 3463 , to selected 2372
General bug-fixes and other changes to make particle pots work with
the Helfand Energy correlation function

Revision 3463 - (view) (annotate) - [select for diffs]
Modified Thu Oct 16 18:25:36 2008 UTC (16 years, 10 months ago) by chuckv
File length: 6853 byte(s)
Diff to previous 3448 , to selected 2372
Returned old LD forces to SMIPDForceManager.

Revision 3448 - (view) (annotate) - [select for diffs]
Modified Thu Sep 11 19:40:59 2008 UTC (16 years, 11 months ago) by gezelter
File length: 6591 byte(s)
Diff to previous 3149 , to selected 2372
Added some logic to print out a special pair distance as a column in
the stat file.  To use this feature, use taggedAtomPair = "0, 10" and
printTaggedPairDistance = "true" in the md file.  Then, the distance
between integrableObjects 0 and 10 will be computed and printed in
the stat file on each statWrite.

Revision 3149 - (view) (annotate) - [select for diffs]
Modified Wed Jul 4 04:47:53 2007 UTC (18 years, 2 months ago) by chuckv
File length: 6260 byte(s)
Diff to previous 3126 , to selected 2372
Addition of section parser for Spohr water-metal potential.

Revision 3126 - (view) (annotate) - [select for diffs]
Modified Fri Apr 6 21:53:43 2007 UTC (18 years, 4 months ago) by gezelter
File length: 6450 byte(s)
Diff to previous 3080 , to selected 2372
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 3080 - (view) (annotate) - [select for diffs]
Modified Tue Dec 5 00:17:24 2006 UTC (18 years, 9 months ago) by chuckv
File length: 6407 byte(s)
Diff to previous 3054 , to selected 2372
Added interface to change number of neighbors in calculating neighbor list.

Revision 3054 - (view) (annotate) - [select for diffs]
Modified Wed Oct 18 21:58:48 2006 UTC (18 years, 10 months ago) by gezelter
File length: 6170 byte(s)
Diff to previous 3020 , to selected 2372
fixing a wrapVector problem in staticProps, also making Shifted force
and electrostatic damping the default behavior

Revision 3020 - (view) (annotate) - [select for diffs]
Modified Fri Sep 22 22:19:59 2006 UTC (18 years, 11 months ago) by chrisfen
File length: 6220 byte(s)
Diff to previous 2982 , to selected 2372
refined the reaction field dielectric passing

Revision 2982 - (view) (annotate) - [select for diffs]
Modified Wed Aug 30 18:42:29 2006 UTC (19 years ago) by tim
File length: 6220 byte(s)
Diff to previous 2917 , to selected 2372
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 2917 - (view) (annotate) - [select for diffs]
Modified Mon Jul 3 13:18:43 2006 UTC (19 years, 2 months ago) by chrisfen
File length: 6218 byte(s)
Diff to previous 2759 , to selected 2372
Added simulation box dipole moment accumulation for the purposes of calculating dielectric constants

Revision 2759 - (view) (annotate) - [select for diffs]
Modified Wed May 17 21:51:42 2006 UTC (19 years, 3 months ago) by tim
File length: 6171 byte(s)
Diff to previous 2733 , to selected 2372
Adding single precision capabilities to c++ side

Revision 2733 - (view) (annotate) - [select for diffs]
Modified Tue Apr 25 02:09:01 2006 UTC (19 years, 4 months ago) by gezelter
File length: 6101 byte(s)
Diff to previous 2664 , to selected 2372
Adding spherical boundary conditions to LD integrator

Revision 2664 - (view) (annotate) - [select for diffs]
Modified Thu Mar 23 15:02:02 2006 UTC (19 years, 5 months ago) by tim
File length: 5945 byte(s)
Diff to previous 2634 , to selected 2372
remove a unknown method

Revision 2634 - (view) (annotate) - [select for diffs]
Modified Fri Mar 17 23:20:35 2006 UTC (19 years, 5 months ago) by tim
File length: 6004 byte(s)
Diff to previous 2611 , to selected 2372
refactor Hydrodynamics module.

Revision 2611 - (view) (annotate) - [select for diffs]
Modified Mon Mar 13 22:42:40 2006 UTC (19 years, 5 months ago) by tim
File length: 5922 byte(s)
Diff to previous 2566 , to selected 2372
LangevinDynamics in progress

Revision 2566 - (view) (annotate) - [select for diffs]
Modified Fri Jan 13 21:57:48 2006 UTC (19 years, 7 months ago) by chuckv
File length: 5811 byte(s)
Diff to previous 2469 , to selected 2372
Removed MixingRule from Globals. Handled by forceField now.

Revision 2469 - (view) (annotate) - [select for diffs]
Modified Fri Dec 2 15:38:03 2005 UTC (19 years, 9 months ago) by tim
File length: 5856 byte(s)
Diff to previous 2448 , to selected 2372
End of the Link --> List
Return of the Oject-Oriented
replace yacc/lex parser with antlr parser

Revision 2448 - (view) (annotate) - [select for diffs]
Modified Wed Nov 16 23:10:02 2005 UTC (19 years, 9 months ago) by tim
File length: 6159 byte(s)
Diff to previous 2447 , to selected 2372
OptionSectionParser get compiled

Revision 2447 - (view) (annotate) - [select for diffs]
Modified Wed Nov 16 21:37:45 2005 UTC (19 years, 9 months ago) by chuckv
File length: 6143 byte(s)
Diff to previous 2425 , to selected 2372
ForceField optional parameters....

Revision 2425 - (view) (annotate) - [select for diffs]
Modified Fri Nov 11 15:22:11 2005 UTC (19 years, 9 months ago) by chrisfen
File length: 10272 byte(s)
Diff to previous 2420 , to selected 2372
added in a 5th order polynomial switching function option

Revision 2420 - (view) (annotate) - [select for diffs]
Modified Tue Nov 8 13:32:27 2005 UTC (19 years, 9 months ago) by chrisfen
File length: 10214 byte(s)
Diff to previous 2415 , to selected 2372
Added a keyword and ability to output forces and torques

Revision 2415 - (view) (annotate) - [select for diffs]
Modified Thu Nov 3 23:12:27 2005 UTC (19 years, 10 months ago) by chrisfen
File length: 10171 byte(s)
Diff to previous 2409 , to selected 2372
improvements in shifted-force

Revision 2409 - (view) (annotate) - [select for diffs]
Modified Wed Nov 2 20:36:25 2005 UTC (19 years, 10 months ago) by chrisfen
File length: 10158 byte(s)
Diff to previous 2376 , to selected 2372
changing how we deal with summation and screening methods

Revision 2376 - (view) (annotate) - [select for diffs]
Modified Mon Oct 17 19:22:31 2005 UTC (19 years, 10 months ago) by tim
File length: 10108 byte(s)
Diff to previous 2373 , to selected 2372
fix some namespace issues in Globals

Revision 2373 - (view) (annotate) - [select for diffs]
Modified Mon Oct 17 03:06:29 2005 UTC (19 years, 10 months ago) by tim
File length: 10076 byte(s)
Diff to previous 2372
fix a seg fault when try copy a  string to event's err_msg, there are still tons of memory leaking problem in Globals

Revision 2372 - (view) (annotate) - [selected]
Modified Mon Oct 17 00:51:16 2005 UTC (19 years, 10 months ago) by tim
File length: 10045 byte(s)
Diff to previous 2364
Change error message in Globals

Revision 2364 - (view) (annotate) - [select for diffs]
Modified Thu Oct 13 22:26:47 2005 UTC (19 years, 10 months ago) by tim
File length: 9709 byte(s)
Diff to previous 2328 , to selected 2372
rewrite Globals

Revision 2328 - (view) (annotate) - [select for diffs]
Modified Mon Sep 26 15:58:17 2005 UTC (19 years, 11 months ago) by chuckv
File length: 14100 byte(s)
Diff to previous 2308 , to selected 2372
Added support for skinThickness keyword to Globals.

Revision 2308 - (view) (annotate) - [select for diffs]
Modified Fri Sep 16 23:04:47 2005 UTC (19 years, 11 months ago) by chuckv
File length: 13910 byte(s)
Diff to previous 2302 , to selected 2372
Added keywords for compressed dump files.

Revision 2302 - (view) (annotate) - [select for diffs]
Modified Fri Sep 16 16:07:39 2005 UTC (19 years, 11 months ago) by chrisfen
File length: 13709 byte(s)
Diff to previous 2297 , to selected 2372
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 (19 years, 11 months ago) by chrisfen
File length: 13744 byte(s)
Diff to previous 2285 , to selected 2372
changes to include the coulombicCorrection selector

Revision 2285 - (view) (annotate) - [select for diffs]
Modified Wed Sep 7 20:46:46 2005 UTC (19 years, 11 months ago) by gezelter
File length: 13505 byte(s)
Diff to previous 2279 , to selected 2372
adding c-side interface to change cutoff Policy

Revision 2279 - (view) (annotate) - [select for diffs]
Modified Tue Aug 30 18:23:50 2005 UTC (20 years ago) by chrisfen
File length: 13304 byte(s)
Diff to previous 2238 , to selected 2372
made some changes for implementing the wolf potential

Revision 2238 - (view) (annotate) - [select for diffs]
Modified Sun May 22 21:05:15 2005 UTC (20 years, 3 months ago) by tim
File length: 13119 byte(s)
Diff to previous 2235 , to selected 2372
adding keyword printPressureTensor

Revision 2235 - (view) (annotate) - [select for diffs]
Modified Thu May 19 21:31:23 2005 UTC (20 years, 3 months ago) by tim
File length: 12899 byte(s)
Diff to previous 2233 , to selected 2372
NPAT is working

Revision 2233 - (view) (annotate) - [select for diffs]
Modified Thu May 19 04:28:26 2005 UTC (20 years, 3 months ago) by tim
File length: 12885 byte(s)
Diff to previous 2204 , to selected 2372
adding NPAT and NPrT integrators

Revision 2204 - (view) (annotate) - [select for diffs]
Modified Fri Apr 15 22:04:00 2005 UTC (20 years, 4 months ago) by gezelter
File length: 12703 byte(s)
Diff to previous 2110 , to selected 2372
xemacs has been drafted to perform our indentation services

Revision 2110 - (view) (annotate) - [select for diffs]
Modified Thu Mar 10 20:40:56 2005 UTC (20 years, 5 months ago) by gezelter
File length: 12702 byte(s)
Diff to previous 2109 , to selected 2372
LinkedList removal project starts now

Revision 2109 - (view) (annotate) - [select for diffs]
Modified Thu Mar 10 20:28:17 2005 UTC (20 years, 5 months ago) by tim
File length: 12734 byte(s)
Diff to previous 2101 , to selected 2372
using map to replace link list

Revision 2101 - (view) (annotate) - [select for diffs]
Modified Thu Mar 10 15:10:24 2005 UTC (20 years, 5 months ago) by chrisfen
File length: 12603 byte(s)
Diff to previous 1957 , to selected 2372
First commit of the new restraints code

Revision 1957 - (view) (annotate) - [select for diffs]
Modified Tue Jan 25 17:45:23 2005 UTC (20 years, 7 months ago) by tim
File length: 11944 byte(s)
Diff to previous 1930 , to selected 2372
(1) complete section parser's error message
(2) add GhostTorsion
(3) accumulate inertial tensor from the directional atoms before calculate rigidbody's inertial tensor

Revision 1930 - (view) (annotate) - [select for diffs]
Modified Wed Jan 12 22:41:40 2005 UTC (20 years, 7 months ago) by gezelter
File length: 11735 byte(s)
Diff to previous 1492 , to selected 2372
merging new_design branch into OOPSE-2.0

Revision 1492 - (view) (annotate) - [select for diffs]
Modified Fri Sep 24 16:27:58 2004 UTC (20 years, 11 months ago) by tim
File length: 9676 byte(s)
Diff to previous 1490 , to selected 2372
change the #include in source files

Revision 1490 - (view) (annotate) - [select for diffs]
Added Fri Sep 24 04:16:43 2004 UTC (20 years, 11 months ago) by gezelter
File length: 9652 byte(s)
Diff to selected 2372
Import of OOPSE v. 2.0

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