[ViewVC] Log of: group/trunk/OOPSE-4/src/integrators/VelocityVerletIntegrator.cpp

Revision 3541 - (view) (annotate) - [select for diffs]
Modified Mon Oct 19 13:39:04 2009 UTC (14 years, 10 months ago) by skuang
File length: 8103 byte(s)
Diff to previous 3520

added RNEMD scaling

Revision 3520 - (view) (annotate) - [select for diffs]
Modified Mon Sep 7 16:31:51 2009 UTC (15 years ago) by cli2
File length: 8053 byte(s)
Diff to previous 3501

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 3501 - (view) (annotate) - [select for diffs]
Modified Fri May 8 19:47:05 2009 UTC (15 years, 4 months ago) by skuang
File length: 8292 byte(s)
Diff to previous 3498

Bug fixes and sanity checks for RNEMD (nBins should be even), check to make
sure we aren't selecting inappropriate numbers of integrable Objects

Revision 3498 - (view) (annotate) - [select for diffs]
Modified Thu Apr 23 18:22:30 2009 UTC (15 years, 4 months ago) by skuang
File length: 8228 byte(s)
Diff to previous 3488

Added a getStatus routine to check the temperatures

Revision 3488 - (view) (annotate) - [select for diffs]
Modified Sat Mar 14 01:23:53 2009 UTC (15 years, 6 months ago) by gezelter
File length: 8170 byte(s)
Diff to previous 3448

Adding RNEMD

Revision 3448 - (view) (annotate) - [select for diffs]
Modified Thu Sep 11 19:40:59 2008 UTC (16 years ago) by gezelter
File length: 7827 byte(s)
Diff to previous 3126

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 3126 - (view) (annotate) - [select for diffs]
Modified Fri Apr 6 21:53:43 2007 UTC (17 years, 5 months ago) by gezelter
File length: 7632 byte(s)
Diff to previous 2991

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 2991 - (view) (annotate) - [select for diffs]
Modified Thu Aug 31 22:34:49 2006 UTC (18 years ago) by chrisfen
File length: 7359 byte(s)
Diff to previous 2917

fixes to zang writing

Revision 2917 - (view) (annotate) - [select for diffs]
Modified Mon Jul 3 13:18:43 2006 UTC (18 years, 2 months ago) by chrisfen
File length: 7362 byte(s)
Diff to previous 2879

Added simulation box dipole moment accumulation for the purposes of calculating dielectric constants

Revision 2879 - (view) (annotate) - [select for diffs]
Modified Thu Jun 22 15:21:01 2006 UTC (18 years, 2 months ago) by chrisfen
File length: 7197 byte(s)
Diff to previous 2759

MPI thermodynamic integration works now.

Revision 2759 - (view) (annotate) - [select for diffs]
Modified Wed May 17 21:51:42 2006 UTC (18 years, 4 months ago) by tim
File length: 7182 byte(s)
Diff to previous 2476

Adding single precision capabilities to c++ side

Revision 2476 - (view) (annotate) - [select for diffs]
Modified Fri Dec 2 20:10:56 2005 UTC (18 years, 9 months ago) by gezelter
File length: 7180 byte(s)
Diff to previous 2469

Got rid of spurious printing out of timestep

Revision 2469 - (view) (annotate) - [select for diffs]
Modified Fri Dec 2 15:38:03 2005 UTC (18 years, 9 months ago) by tim
File length: 7181 byte(s)
Diff to previous 2448

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 (18 years, 10 months ago) by tim
File length: 7238 byte(s)
Diff to previous 2380

OptionSectionParser get compiled

Revision 2380 - (view) (annotate) - [select for diffs]
Modified Mon Oct 17 23:13:44 2005 UTC (18 years, 11 months ago) by tim
File length: 7185 byte(s)
Diff to previous 2243

Customized StatWriter is working

Revision 2243 - (view) (annotate) - [select for diffs]
Modified Sun May 29 00:06:14 2005 UTC (19 years, 3 months ago) by tim
File length: 7803 byte(s)
Diff to previous 2239

adding resetIntegrator

Revision 2239 - (view) (annotate) - [select for diffs]
Modified Sun May 22 21:36:21 2005 UTC (19 years, 3 months ago) by chuckv
File length: 7584 byte(s)
Diff to previous 2238

Fix to print pressure tensor.

Revision 2238 - (view) (annotate) - [select for diffs]
Modified Sun May 22 21:05:15 2005 UTC (19 years, 3 months ago) by tim
File length: 7558 byte(s)
Diff to previous 2204

adding keyword printPressureTensor

Revision 2204 - (view) (annotate) - [select for diffs]
Modified Fri Apr 15 22:04:00 2005 UTC (19 years, 5 months ago) by gezelter
File length: 6964 byte(s)
Diff to previous 2168

xemacs has been drafted to perform our indentation services

Revision 2168 - (view) (annotate) - [select for diffs]
Modified Tue Apr 12 14:24:29 2005 UTC (19 years, 5 months ago) by chrisfen
File length: 6843 byte(s)
Diff to previous 2101

minor change to TI output

Revision 2101 - (view) (annotate) - [select for diffs]
Modified Thu Mar 10 15:10:24 2005 UTC (19 years, 6 months ago) by chrisfen
File length: 6814 byte(s)
Diff to previous 2060

First commit of the new restraints code

Revision 2060 - (view) (annotate) - [select for diffs]
Modified Thu Feb 24 20:55:07 2005 UTC (19 years, 6 months ago) by tim
File length: 6080 byte(s)
Diff to previous 2019

adding basic_teebuf which can operate on multiple stream simutaneously.

Revision 2019 - (view) (annotate) - [select for diffs]
Modified Mon Feb 14 18:12:43 2005 UTC (19 years, 7 months ago) by tim
File length: 6103 byte(s)
Diff to previous 2008

fix a bug in VelocityVerletIntegrator : last frame is written twice

Revision 2008 - (view) (annotate) - [select for diffs]
Modified Sun Feb 13 19:10:25 2005 UTC (19 years, 7 months ago) by tim
File length: 6133 byte(s)
Diff to previous 1960

dynamicProps get built

Revision 1960 - (view) (annotate) - [select for diffs]
Modified Wed Jan 26 15:26:47 2005 UTC (19 years, 7 months ago) by tim
File length: 6406 byte(s)
Diff to previous 1930

forget to add eorWriter

Revision 1930 - (view) (annotate) - [select for diffs]
Added Wed Jan 12 22:41:40 2005 UTC (19 years, 8 months ago) by gezelter
File length: 6057 byte(s)

merging new_design branch into OOPSE-2.0

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