67 |
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|
68 |
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|
69 |
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void GofRAngle::processHistogram() { |
70 |
< |
|
70 |
> |
int nRealPairs = getNRealPairs(); |
71 |
|
double volume = info_->getSnapshotManager()->getCurrentSnapshot()->getVolume(); |
72 |
< |
double pairDensity = npairs_ /volume; |
72 |
> |
double pairDensity = nRealPairs /volume; |
73 |
|
double pairConstant = ( 4.0 * NumericConstant::PI * pairDensity ) / 3.0; |
74 |
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|
75 |
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for(int i = 0 ; i < histogram_.size(); ++i){ |
100 |
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double distance = r12.length(); |
101 |
|
int whichRBin = distance / deltaR_; |
102 |
|
|
103 |
< |
|
104 |
< |
double cosAngle = evaluateAngle(sd1, sd2); |
105 |
< |
double halfBin = (nAngleBins_ - 1) * 0.5; |
106 |
< |
int whichThetaBin = halfBin * (cosAngle + 1.0); |
107 |
< |
++histogram_[whichRBin][whichThetaBin]; |
108 |
< |
|
109 |
< |
++npairs_; |
103 |
> |
if (distance <= len_) { |
104 |
> |
double cosAngle = evaluateAngle(sd1, sd2); |
105 |
> |
double halfBin = (nAngleBins_ - 1) * 0.5; |
106 |
> |
int whichThetaBin = halfBin * (cosAngle + 1.0); |
107 |
> |
++histogram_[whichRBin][whichThetaBin]; |
108 |
> |
|
109 |
> |
++npairs_; |
110 |
> |
} |
111 |
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} |
112 |
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|
113 |
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void GofRAngle::writeRdf() { |