[ViewVC] Diff of: OpenMD/trunk/src/applications/staticProps/GofAngle2.cpp

Comparing trunk/src/applications/staticProps/GofAngle2.cpp (file contents):
Revision 1782 by gezelter, Wed Aug 22 02:28:28 2012 UTC vs.
Revision 1796 by gezelter, Mon Sep 10 18:38:44 2012 UTC

#	Line 72 \| Line 72 \| namespace OpenMD {
72		}
73		}
74
75	<	void GofAngle2::initalizeHistogram() {
75	>	void GofAngle2::initializeHistogram() {
76		npairs_ = 0;
77		for (unsigned int i = 0; i < histogram_.size(); ++i)
78		std::fill(histogram_[i].begin(), histogram_[i].end(), 0);
#	Line 108 \| 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 123 \| Line 123 \| namespace OpenMD {
123		rdfStream << "selection2: (" << selectionScript2_ << ")\n";
124		rdfStream << "#nAngleBins =" << nAngleBins_ << "deltaCosAngle = " << deltaCosAngle_ << "\n";
125		for (unsigned int i = 0; i < avgGofr_.size(); ++i) {
126	<	RealType cosAngle1 = -1.0 + (i + 0.5)*deltaCosAngle_;
127	<
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_;
129	>	// RealType cosAngle2 = -1.0 + (j + 0.5)*deltaCosAngle_;
130		rdfStream <<avgGofr_[i][j]/nProcessed_ << "\t";
131		}
132

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