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: 67238 byte(s)
Diff to previous 1998 , to selected 1442

Updating MultipoleSum to scan the cutoff radii

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: 66219 byte(s)
Diff to previous 1993 , to selected 1442

Added NitrileFrequencyMap module to staticProps

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: 65141 byte(s)
Diff to previous 1991 , to selected 1442

Added FCCOfR and IcosahedralOfR analyzers to staticProps

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: 62939 byte(s)
Diff to previous 1953 , to selected 1442

* 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

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: 61703 byte(s)
Diff to previous 1843 , to selected 1442

MERGE OpenMD development 1783:1878 into trunk

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: 59532 byte(s)
Diff to previous 1795 , to selected 1442

Added a selection offset for P2 Order parameters

Windows fixes

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: 58420 byte(s)
Copied from: branches/development/src/applications/staticProps/StaticPropsCmd.cpp revision 1781
Diff to previous 1762 , to selected 1442

MERGE OpenMD development branch 1465:1781 into trunk

Calculates the tetrahedrality parameter as a function of zbins. Abandon all hope ye who enter here.

Revision 1655 - (view) (annotate) - [select for diffs]
Modified Mon Oct 3 20:32:45 2011 UTC (13 years, 6 months ago) by gezelter
Original Path: branches/development/src/applications/staticProps/StaticPropsCmd.cpp
File length: 57286 byte(s)
Copied from: branches/development/src/applications/staticProps/StaticPropsCmd.c revision 1654
Diff to previous 1629 , to selected 1442

Replacing most of the C-code with C++ code, and migrating the config.h
file into the PROJECT_BINARY_DIR so that we can have multiple builds
on the same architecture.

Merging changes from old branch into development branch

Revision 1465 - (view) (annotate) - [select for diffs]
Modified Fri Jul 9 23:08:25 2010 UTC (14 years, 9 months ago) by chuckv
Original Path: branches/development/src/applications/staticProps/StaticPropsCmd.c
File length: 53151 byte(s)
Diff to previous 1454 , to selected 1442

Creating busticated version of OpenMD

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
Original Path: trunk/src/applications/staticProps/StaticPropsCmd.c
File length: 50374 byte(s)
Diff to previous 1442

Changes to gofrz so you can specify the z length

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
Original Path: trunk/src/applications/staticProps/StaticPropsCmd.c
File length: 50309 byte(s)
Diff to previous 1413 , to selected 1442

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)  

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
Original Path: trunk/src/applications/staticProps/StaticPropsCmd.c
File length: 46588 byte(s)
Diff to previous 1213 , to selected 1442

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

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
Original Path: trunk/src/applications/staticProps/StaticPropsCmd.c
File length: 53274 byte(s)
Diff to previous 1128 , to selected 1442

Added code to compute bond angle distributions.

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
Original Path: trunk/src/applications/staticProps/StaticPropsCmd.c
File length: 46910 byte(s)
Diff to previous 1052 , to selected 1442

Added support for nanoparticle density profile.

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
Original Path: trunk/src/applications/staticProps/StaticPropsCmd.c
File length: 46095 byte(s)
Diff to previous 1039 , to selected 1442

fixed bugs (mostly in BondOrderParameter)

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
Original Path: trunk/src/applications/staticProps/StaticPropsCmd.c
File length: 42565 byte(s)
Diff to previous 967 , to selected 1442

Add the RippleOP to calculate the orderparameter of the ripples.

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
Original Path: trunk/src/applications/staticProps/StaticPropsCmd.c
File length: 41413 byte(s)
Diff to previous 929 , to selected 1442

Changes to calculate undulation spectrum

*** 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
Original Path: trunk/src/applications/staticProps/StaticPropsCmd.c
File length: 17991 byte(s)
Diff to previous 545 , to selected 1442

fixing RhoZ

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
Original Path: trunk/src/applications/staticProps/StaticPropsCmd.c
File length: 16593 byte(s)
Diff to previous 543 , to selected 1442

adding SCDOrderParameter into StaticProps

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
Original Path: trunk/src/applications/staticProps/StaticPropsCmd.c
File length: 11620 byte(s)
Diff to previous 369 , to selected 1442

xemacs has been drafted to perform our indentation services

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
Original Path: trunk/src/applications/staticProps/StaticPropsCmd.c
File length: 11416 byte(s)
Diff to previous 336 , to selected 1442

change the default bin number

default length for staticProps is 1/2 smallest length of first frame

Revision 326 - (view) (annotate) - [select for diffs]
Modified Sun Feb 13 20:05:42 2005 UTC (20 years, 2 months ago) by tim
Original Path: trunk/src/applications/staticProps/StaticPropsCmd.c
File length: 11336 byte(s)
Diff to previous 311 , to selected 1442

maximum length defaults to the cutoff radius

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
Original Path: trunk/src/applications/staticProps/StaticPropsCmd.c
File length: 11483 byte(s)
Diff to selected 1442

change the filenames