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

Comparing trunk/src/applications/staticProps/GofR.cpp (file contents):
Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC vs.
Revision 1785 by jmichalk, Wed Aug 22 18:43:27 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 62 | Line 63 | namespace OpenMD {
63		std::fill(avgGofr_.begin(), avgGofr_.end(), 0.0);
64		}
65
66	<	void GofR::initalizeHistogram() {
66	>	void GofR::initializeHistogram() {
67		std::fill(histogram_.begin(), histogram_.end(), 0);
68		}
69
#	Line 74 | Line 75 | namespace OpenMD {
75		RealType pairDensity = nPairs /volume * 2.0;
76		RealType pairConstant = ( 4.0 * NumericConstant::PI * pairDensity ) / 3.0;
77
78	<	for(int i = 0 ; i < histogram_.size(); ++i){
78	>	for(unsigned int i = 0 ; i < histogram_.size(); ++i){
79
80		RealType rLower = i * deltaR_;
81		RealType rUpper = rLower + deltaR_;
#	Line 114 | Line 115 | namespace OpenMD {
115		rdfStream << "#selection1: (" << selectionScript1_ << ")\t";
116		rdfStream << "selection2: (" << selectionScript2_ << ")\n";
117		rdfStream << "#r\tcorrValue\n";
118	<	for (int i = 0; i < avgGofr_.size(); ++i) {
118	>	for (unsigned int i = 0; i < avgGofr_.size(); ++i) {
119		RealType r = deltaR_ * (i + 0.5);
120		rdfStream << r << "\t" << avgGofr_[i]/nProcessed_ << "\n";
121		}
121	–
122		} else {
123
124		sprintf(painCave.errMsg, "GofR: unable to open %s\n", outputFilename_.c_str());

Comparing trunk/src/applications/staticProps/GofR.cpp (property svn:keywords):
Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC vs.
Revision 1785 by jmichalk, Wed Aug 22 18:43:27 2012 UTC

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

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