[ViewVC] Log of: OpenMD/trunk/src/applications/staticProps/StaticPropsCmd.h

Revision 2031 - (view) (annotate) - [select for diffs]
Modified Fri Oct 31 18:40:40 2014 UTC (10 years, 6 months ago) by jmichalk
File length: 21418 byte(s)
Diff to previous 2015

Added a surface diffusion analyser to staticProps

Revision 2015 - (view) (annotate) - [select for diffs]
Modified Wed Aug 13 20:42:43 2014 UTC (10 years, 8 months ago) by gezelter
File length: 21324 byte(s)
Diff to previous 1999

Changes to include the volume-resolved tetrahedrality parameter.

Revision 1999 - (view) (annotate) - [select for diffs]
Modified Sat May 31 21:00:46 2014 UTC (10 years, 11 months ago) by gezelter
File length: 20380 byte(s)
Diff to previous 1998

Updating MultipoleSum to scan the cutoff radii

Revision 1998 - (view) (annotate) - [select for diffs]
Modified Fri May 30 19:48:35 2014 UTC (10 years, 11 months ago) by gezelter
File length: 20356 byte(s)
Diff to previous 1994

Added the MultipoleSum

Revision 1994 - (view) (annotate) - [select for diffs]
Modified Wed Apr 30 18:50:45 2014 UTC (11 years ago) by gezelter
File length: 20156 byte(s)
Diff to previous 1993

Added NitrileFrequencyMap module to staticProps

Revision 1993 - (view) (annotate) - [select for diffs]
Modified Tue Apr 29 17:32:31 2014 UTC (11 years ago) by gezelter
File length: 20159 byte(s)
Diff to previous 1992

Added sitePotentials for the Choi et al. potential-frequency maps for nitriles

Revision 1992 - (view) (annotate) - [select for diffs]
Modified Thu Apr 24 17:30:00 2014 UTC (11 years ago) by gezelter
File length: 19949 byte(s)
Diff to previous 1991

Added FCCOfR and IcosahedralOfR analyzers to staticProps

Revision 1991 - (view) (annotate) - [select for diffs]
Modified Wed Apr 23 20:34:17 2014 UTC (11 years ago) by gezelter
File length: 19737 byte(s)
Diff to previous 1979

added selection offset 2 for pAngle

Revision 1979 - (view) (annotate) - [select for diffs]
Modified Sat Apr 5 20:56:01 2014 UTC (11 years ago) by gezelter
File length: 19195 byte(s)
Diff to previous 1953

* Changed the stdDev printouts in RNEMD stats to the 95% confidence intervals
* Added the ability to specify non-bonded constraints in a molecule
* Added the ability to do selection offsets in the pAngle staticProps module

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: 19146 byte(s)
Diff to previous 1879

Rewrote much of selection module, added a bond correlation function

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: 18927 byte(s)
Diff to previous 1843

MERGE OpenMD development 1783:1878 into trunk

Revision 1843 - (view) (annotate) - [select for diffs]
Modified Tue Jan 29 20:58:08 2013 UTC (12 years, 3 months ago) by gezelter
File length: 18524 byte(s)
Diff to previous 1819

Simplified the Tetrahedrality [Qk(z)] analysis code.

Revision 1819 - (view) (annotate) - [select for diffs]
Modified Thu Dec 13 16:57:39 2012 UTC (12 years, 4 months ago) by gezelter
File length: 18529 byte(s)
Diff to previous 1782

Added a selection offset for P2 Order parameters

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: 17989 byte(s)
Diff to previous 1585

MERGE OpenMD development branch 1465:1781 into trunk

Revision 1585 - (view) (annotate) - [select for diffs]
Modified Sun Jun 19 17:51:15 2011 UTC (13 years, 10 months ago) by gezelter
File length: 17775 byte(s)
Diff to previous 1542

Added a module to compute the length of a nanorod

Revision 1542 - (view) (annotate) - [select for diffs]
Modified Thu Mar 3 20:32:49 2011 UTC (14 years, 2 months ago) by gezelter
File length: 17615 byte(s)
Diff to previous 1531

Adding vector handling capability to P2 order parameter

Revision 1531 - (view) (annotate) - [select for diffs]
Modified Wed Dec 29 16:48:19 2010 UTC (14 years, 4 months ago) by kstocke1
File length: 17606 byte(s)
Diff to previous 1522

fixed gengetopt generated files to fix pAngle bug

Revision 1522 - (view) (annotate) - [select for diffs]
Modified Fri Nov 19 20:26:36 2010 UTC (14 years, 5 months ago) by kstocke1
File length: 17436 byte(s)
Diff to previous 1513

new hotness

Revision 1513 - (view) (annotate) - [select for diffs]
Modified Tue Oct 19 18:40:54 2010 UTC (14 years, 6 months ago) by gezelter
File length: 17116 byte(s)
Diff to previous 1454

Adding an object count option to staticProps

Revision 1454 - (view) (annotate) - [select for diffs]
Modified Wed Jun 23 19:25:02 2010 UTC (14 years, 10 months ago) by gezelter
File length: 16911 byte(s)
Diff to previous 1445

Adding 2-D g(r) module to static props

Revision 1445 - (view) (annotate) - [select for diffs]
Modified Tue Jun 8 20:26:50 2010 UTC (14 years, 10 months ago) by chuckv
File length: 16320 byte(s)
Diff to previous 1442

Changes to gofrz so you can specify the z length

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: 16009 byte(s)
Diff to previous 1440

Adding property set to svn entries

Revision 1440 - (view) (annotate) - [select for diffs]
Modified Thu Apr 29 14:41:48 2010 UTC (15 years ago) by gezelter
File length: 16009 byte(s)
Diff to previous 1413

Adding a new correlation function to do slab-segregated g(r)
calculations.  This computes at g(r) for pairs while requiring the z
coordinates of the two sites to be at fixed separations.  The data
is output in:  r, z, g(r,z)

Revision 1413 - (view) (annotate) - [select for diffs]
Modified Mon Mar 22 19:21:22 2010 UTC (15 years, 1 month ago) by gezelter
File length: 15537 byte(s)
Diff to previous 1390

Adding a progress bar, and pAngle staticProps

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: 15254 byte(s)
Diff to previous 1213

Almost all of the changes necessary to create OpenMD out of our old
project (OOPSE-4)

Revision 1213 - (view) (annotate) - [select for diffs]
Modified Wed Jan 23 21:21:50 2008 UTC (17 years, 3 months ago) by xsun
File length: 9327 byte(s)
Diff to previous 1180

fixed a few correlation functions

Revision 1180 - (view) (annotate) - [select for diffs]
Modified Mon Sep 17 20:05:51 2007 UTC (17 years, 7 months ago) by chuckv
File length: 9222 byte(s)
Diff to previous 1128

Added code to compute bond angle distributions.

Revision 1128 - (view) (annotate) - [select for diffs]
Modified Wed Apr 11 23:27:20 2007 UTC (18 years ago) by chuckv
File length: 8926 byte(s)
Diff to previous 1091

Added Bond Order Parameter as a function of radius.

Revision 1091 - (view) (annotate) - [select for diffs]
Modified Fri Nov 10 18:45:29 2006 UTC (18 years, 5 months ago) by chuckv
File length: 5842 byte(s)
Diff to previous 1052

Added support for nanoparticle density profile.

Revision 1052 - (view) (annotate) - [select for diffs]
Modified Tue Sep 26 01:30:32 2006 UTC (18 years, 7 months ago) by gezelter
File length: 5600 byte(s)
Diff to previous 1041

Mostly done with BondOrderParameter.  Only a few performance tweaks
remain

Revision 1041 - (view) (annotate) - [select for diffs]
Modified Wed Sep 20 20:13:40 2006 UTC (18 years, 7 months ago) by gezelter
File length: 5887 byte(s)
Diff to previous 1039

fixed bugs (mostly in BondOrderParameter)

Revision 1039 - (view) (annotate) - [select for diffs]
Modified Tue Sep 19 21:14:11 2006 UTC (18 years, 7 months ago) by gezelter
File length: 5881 byte(s)
Diff to previous 980

Working on BondOrderParameter

Revision 980 - (view) (annotate) - [select for diffs]
Modified Thu Jun 1 18:06:33 2006 UTC (18 years, 11 months ago) by xsun
File length: 5364 byte(s)
Diff to previous 967

Add the RippleOP to calculate the orderparameter of the ripples.

Revision 967 - (view) (annotate) - [select for diffs]
Modified Mon May 22 15:30:42 2006 UTC (18 years, 11 months ago) by xsun
File length: 5316 byte(s)
Diff to previous 955

fixed the bugs of Hxy.cpp.

Revision 955 - (view) (annotate) - [select for diffs]
Modified Fri May 12 21:34:43 2006 UTC (18 years, 11 months ago) by xsun
File length: 5284 byte(s)
Diff to previous 929

Changes to calculate undulation spectrum

Revision 929 - (view) (annotate) - [select for diffs]
Modified Tue Apr 11 15:33:27 2006 UTC (19 years ago) by gezelter
File length: 4834 byte(s)
Diff to previous 840

*** empty log message ***

Revision 840 - (view) (annotate) - [select for diffs]
Modified Mon Jan 9 22:14:32 2006 UTC (19 years, 3 months ago) by tim
File length: 2780 byte(s)
Diff to previous 545

fixing RhoZ

Revision 545 - (view) (annotate) - [select for diffs]
Modified Fri May 27 21:11:24 2005 UTC (19 years, 11 months ago) by tim
File length: 2714 byte(s)
Diff to previous 544

adding DensityPlot into StaticProps

Revision 544 - (view) (annotate) - [select for diffs]
Modified Fri May 27 04:41:34 2005 UTC (19 years, 11 months ago) by tim
File length: 2658 byte(s)
Diff to previous 543

adding SCDOrderParameter into StaticProps

Revision 543 - (view) (annotate) - [select for diffs]
Modified Thu May 26 22:45:00 2005 UTC (19 years, 11 months ago) by tim
File length: 2201 byte(s)
Diff to previous 507

adding AtomNameVisitor to convert atom name to its base name; wrappingvisitor
now wrap back to the center of the mass; adding P2OrderParameter into StaticProps

Revision 507 - (view) (annotate) - [select for diffs]
Modified Fri Apr 15 22:04:00 2005 UTC (20 years ago) by gezelter
File length: 2217 byte(s)
Diff to previous 369

xemacs has been drafted to perform our indentation services

Revision 369 - (view) (annotate) - [select for diffs]
Modified Fri Feb 18 23:07:32 2005 UTC (20 years, 2 months ago) by tim
File length: 2155 byte(s)
Diff to previous 354

adding LipidTransVisitor, GofXyz is working now

Revision 354 - (view) (annotate) - [select for diffs]
Modified Wed Feb 16 20:30:50 2005 UTC (20 years, 2 months ago) by tim
File length: 2019 byte(s)
Diff to previous 326

change the default bin number

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: 1997 byte(s)
Diff to previous 311

maximum length defaults to the cutoff radius

Revision 311 - (view) (annotate) - [select for diffs]
Modified Thu Feb 10 22:37:21 2005 UTC (20 years, 2 months ago) by tim
File length: 2018 byte(s)
Diff to previous 310

more work in StaticProps

Revision 310 - (view) (annotate) - [select for diffs]
Added Thu Feb 10 18:14:03 2005 UTC (20 years, 2 months ago) by tim
File length: 1982 byte(s)

change the filenames

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