70 |
|
|
71 |
|
void GofR::processHistogram() { |
72 |
|
|
73 |
+ |
int nRealPairs = getNRealPairs(); |
74 |
|
double volume = info_->getSnapshotManager()->getCurrentSnapshot()->getVolume(); |
75 |
< |
double pairDensity = npairs_ /volume; |
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){ |
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 |
|
|