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

Comparing trunk/src/applications/staticProps/GofZ.cpp (file contents):
Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC vs.
Revision 1879 by gezelter, Sun Jun 16 15:15:42 2013 UTC

#	Line 35 | Line 35
35		*
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).
38	>	* [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).
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 63 | Line 64 | namespace OpenMD {
64		std::fill(avgGofz_.begin(), avgGofz_.end(), 0.0);
65		}
66
67	<	void GofZ::initalizeHistogram() {
67	>	void GofZ::initializeHistogram() {
68		std::fill(histogram_.begin(), histogram_.end(), 0);
69		}
70
#	Line 75 | Line 76 | namespace OpenMD {
76		RealType pairDensity = nPairs /volume * 2.0;
77		RealType pairConstant = ( 2.0 * NumericConstant::PI * pairDensity );
78
79	<	for(int i = 0 ; i < histogram_.size(); ++i){
79	>	for(unsigned int i = 0 ; i < histogram_.size(); ++i){
80
81		RealType zLower = i * deltaZ_;
82		RealType zUpper = zLower + deltaZ_;
#	Line 89 | Line 90 | namespace OpenMD {
90
91		void GofZ::collectHistogram(StuntDouble* sd1, StuntDouble* sd2) {
92
92	–	RealType thisZ;
93	–
93		if (sd1 == sd2) {
94		return;
95		}
#	Line 106 | Line 105 | namespace OpenMD {
105		RealType xydist = sqrt(distance*distance - z2);
106
107		if (xydist < rC_) {
108	<	thisZ = abs(r12.z());
109	<	int whichBin = thisZ / deltaZ_;
108	>	RealType thisZ = abs(r12.z());
109	>	int whichBin = int(thisZ / deltaZ_);
110		histogram_[whichBin] += 2;
111		}
112		}
#	Line 120 | Line 119 | namespace OpenMD {
119		rdfStream << "#selection1: (" << selectionScript1_ << ")\t";
120		rdfStream << "selection2: (" << selectionScript2_ << ")\n";
121		rdfStream << "#r\tcorrValue\n";
122	<	for (int i = 0; i < avgGofz_.size(); ++i) {
122	>	for (unsigned int i = 0; i < avgGofz_.size(); ++i) {
123		RealType z = deltaZ_ * (i + 0.5);
124		rdfStream << z << "\t" << avgGofz_[i]/nProcessed_ << "\n";
125		}

Comparing trunk/src/applications/staticProps/GofZ.cpp (property svn:keywords):
Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC vs.
Revision 1879 by gezelter, Sun Jun 16 15:15:42 2013 UTC

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

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