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root/OpenMD/branches/development/src/applications/staticProps/pAngle.cpp

Comparing:
trunk/src/applications/staticProps/pAngle.cpp (file contents), Revision 1413 by gezelter, Mon Mar 22 19:21:22 2010 UTC vs.
branches/development/src/applications/staticProps/pAngle.cpp (file contents), Revision 1665 by gezelter, Tue Nov 22 20:38:56 2011 UTC

#	Line 36 | Line 36
36		* [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).
37		* [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).
38		* [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).
39	<	* [4]  Vardeman & Gezelter, in progress (2009).
40	<	*
39	>	* [4] Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
40	>	* [4] , Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). *
41		*/
42
43		/* Calculates Rho(theta) */
#	Line 100 | Line 100 | namespace OpenMD {
100		seleMan_.setSelectionSet(evaluator_.evaluate());
101		}
102
103	+	int runningTot = 0;
104		for (sd = seleMan_.beginSelected(i); sd != NULL;
105		sd = seleMan_.nextSelected(i)) {
106
#	Line 134 | Line 135 | namespace OpenMD {
135		atot += count_[i];
136
137		for(int i = 0; i < count_.size(); ++i) {
138	<	histogram_[i] = double(count_[i] / atot);
138	>	histogram_[i] = double(count_[i] / double(atot));
139		}
140		}
141
#	Line 147 | Line 148 | namespace OpenMD {
148		rdfStream << "#nFrames:\t" << nProcessed_ << "\n";
149		rdfStream << "#selection: (" << selectionScript_ << ")\n";
150		rdfStream << "#cos(theta)\tp(cos(theta))\n";
151	+	RealType dct = 2.0 / histogram_.size();
152		for (int i = 0; i < histogram_.size(); ++i) {
153	<	RealType ct = -1.0 + i / histogram_.size();
154	<	rdfStream << ct << "\t" << histogram_[i] << "\n";
153	>	RealType ct = -1.0 + (2.0 * i + 1) / (histogram_.size());
154	>	rdfStream << ct << "\t" << histogram_[i]/dct << "\n";
155		}
156
157		} else {

Comparing:
trunk/src/applications/staticProps/pAngle.cpp (property svn:keywords), Revision 1413 by gezelter, Mon Mar 22 19:21:22 2010 UTC vs.
branches/development/src/applications/staticProps/pAngle.cpp (property svn:keywords), Revision 1665 by gezelter, Tue Nov 22 20:38:56 2011 UTC

#	Line 0 | Line 1
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