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root/OpenMD/trunk/src/applications/staticProps/GofAngle2.cpp

Comparing trunk/src/applications/staticProps/GofAngle2.cpp (file contents):
Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC vs.
Revision 1796 by gezelter, Mon Sep 10 18:38:44 2012 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).
39	>	* [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
40	>	* [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41		*/
42
43		#include <algorithm>
#	Line 66 | Line 67 | namespace OpenMD {
67
68		void GofAngle2::preProcess() {
69
70	<	for (int i = 0; i < avgGofr_.size(); ++i) {
70	>	for (unsigned int i = 0; i < avgGofr_.size(); ++i) {
71		std::fill(avgGofr_[i].begin(), avgGofr_[i].end(), 0);
72		}
73		}
74
75	<	void GofAngle2::initalizeHistogram() {
75	>	void GofAngle2::initializeHistogram() {
76		npairs_ = 0;
77	<	for (int i = 0; i < histogram_.size(); ++i)
77	>	for (unsigned int i = 0; i < histogram_.size(); ++i)
78		std::fill(histogram_[i].begin(), histogram_[i].end(), 0);
79		}
80
#	Line 107 | Line 108 | namespace OpenMD {
108		RealType cosAngle2 = dot(dipole1, dipole2);
109
110		RealType halfBin = (nAngleBins_ - 1) * 0.5;
111	<	int angleBin1 = halfBin * (cosAngle1 + 1.0);
112	<	int angleBin2 = halfBin * (cosAngle2 + 1.0);
111	>	int angleBin1 = int(halfBin * (cosAngle1 + 1.0));
112	>	int angleBin2 = int(halfBin * (cosAngle2 + 1.0));
113
114		++histogram_[angleBin1][angleBin2];
115		++npairs_;
#	Line 121 | Line 122 | namespace OpenMD {
122		rdfStream << "#selection1: (" << selectionScript1_ << ")\t";
123		rdfStream << "selection2: (" << selectionScript2_ << ")\n";
124		rdfStream << "#nAngleBins =" << nAngleBins_ << "deltaCosAngle = " << deltaCosAngle_ << "\n";
125	<	for (int i = 0; i < avgGofr_.size(); ++i) {
126	<	RealType cosAngle1 = -1.0 + (i + 0.5)*deltaCosAngle_;
127	<
128	<	for(int j = 0; j < avgGofr_[i].size(); ++j) {
129	<	RealType cosAngle2 = -1.0 + (j + 0.5)*deltaCosAngle_;
125	>	for (unsigned int i = 0; i < avgGofr_.size(); ++i) {
126	>	// RealType cosAngle1 = -1.0 + (i + 0.5)*deltaCosAngle_;
127	>
128	>	for(unsigned int j = 0; j < avgGofr_[i].size(); ++j) {
129	>	// RealType cosAngle2 = -1.0 + (j + 0.5)*deltaCosAngle_;
130		rdfStream <<avgGofr_[i][j]/nProcessed_ << "\t";
131		}
132

Comparing trunk/src/applications/staticProps/GofAngle2.cpp (property svn:keywords):
Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC vs.
Revision 1796 by gezelter, Mon Sep 10 18:38:44 2012 UTC

#	Line 0 | Line 1
1	+	Author Id Revision Date

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