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

Comparing trunk/src/applications/staticProps/GofR.cpp (file contents):
Revision 310 by tim, Thu Feb 10 18:14:03 2005 UTC vs.
Revision 347 by tim, Tue Feb 15 17:11:35 2005 UTC

#	Line 46 \| Line 46 \| namespace oopse {
46
47		namespace oopse {
48
49	<	GofR::GofR(SimInfo* info, const std::string& filename, const std::string& sele1, const std::string& sele2, double len)
49	>	GofR::GofR(SimInfo* info, const std::string& filename, const std::string& sele1, const std::string& sele2)
50		: RadialDistrFunc(info, filename, sele1, sele2){
51
52		deltaR_ = len_ /nRBins_;
53
54		histogram_.resize(nRBins_);
55		avgGofr_.resize(nRBins_);
56	+
57	+	setOutputName(getPrefix(filename) + ".gr");
58		}
59
60
#	Line 68 \| Line 70 \| void GofR::processHistogram() {
70
71		void GofR::processHistogram() {
72
73	+	int nRealPairs = getNRealPairs();
74		double volume = info_->getSnapshotManager()->getCurrentSnapshot()->getVolume();
75	<	double pairDensity = npairs_ /volume;
76	<	double pairConstant = ( 4.0 * PI * pairDensity ) / 3.0;
75	>	double pairDensity = nRealPairs /volume;
76	>	double pairConstant = ( 4.0 * NumericConstant::PI * pairDensity ) / 3.0;
77
78		for(int i = 0 ; i < histogram_.size(); ++i){
79
#	Line 97 \| Line 100 \| *void GofR::collectHistogram(StuntDouble sd1, StuntDou**
100
101		double distance = r12.length();
102
103	<	int whichBin = distance / deltaR_;
104	<	++histogram_[whichBin];
105	<	++npairs_;
103	>	if (distance < len_) {
104	>	int whichBin = distance / deltaR_;
105	>	++histogram_[whichBin];
106	>	++npairs_;
107	>	}
108		}
109
110

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