54 |
|
histogram_.resize(nRBins_); |
55 |
|
avgGofr_.resize(nRBins_); |
56 |
|
|
57 |
< |
setOutputName(getPrefix(filename) + ".gr"); |
57 |
> |
setOutputName(getPrefix(filename) + ".gofr"); |
58 |
|
} |
59 |
|
|
60 |
|
|
63 |
|
} |
64 |
|
|
65 |
|
void GofR::initalizeHistogram() { |
66 |
– |
npairs_ = 0; |
66 |
|
std::fill(histogram_.begin(), histogram_.end(), 0); |
67 |
|
} |
68 |
|
|
69 |
|
|
70 |
|
void GofR::processHistogram() { |
71 |
|
|
72 |
+ |
int nPairs = getNPairs(); |
73 |
|
double volume = info_->getSnapshotManager()->getCurrentSnapshot()->getVolume(); |
74 |
< |
double pairDensity = npairs_ /volume; |
74 |
> |
double pairDensity = nPairs /volume * 2.0; |
75 |
|
double pairConstant = ( 4.0 * NumericConstant::PI * pairDensity ) / 3.0; |
76 |
|
|
77 |
|
for(int i = 0 ; i < histogram_.size(); ++i){ |
99 |
|
|
100 |
|
double distance = r12.length(); |
101 |
|
|
102 |
< |
int whichBin = distance / deltaR_; |
103 |
< |
++histogram_[whichBin]; |
104 |
< |
++npairs_; |
102 |
> |
if (distance < len_) { |
103 |
> |
int whichBin = distance / deltaR_; |
104 |
> |
histogram_[whichBin] += 2; |
105 |
> |
} |
106 |
|
} |
107 |
|
|
108 |
|
|