73 |
|
|
74 |
|
for(int i = 0 ; i < histogram_.size(); ++i){ |
75 |
|
|
76 |
< |
double rLower = i * delta_; |
77 |
< |
double rUpper = rLower + delta_; |
76 |
> |
double rLower = i * deltaR_; |
77 |
> |
double rUpper = rLower + deltaR_; |
78 |
|
double volSlice = ( rUpper * rUpper * rUpper ) - ( rLower * rLower * rLower ); |
79 |
|
double nIdeal = volSlice * pairConstant; |
80 |
|
|
96 |
|
|
97 |
|
double distance = r12.length(); |
98 |
|
|
99 |
< |
int whichBin = distance / delta_; |
99 |
> |
int whichBin = distance / deltaR_; |
100 |
|
histogram_[whichBin] ++; |
101 |
|
npairs_++; |
102 |
|
} |
110 |
|
rdfStream << "selection2: (" << selectionScript2_ << ")\n"; |
111 |
|
rdfStream << "#r\tcorrValue\n"; |
112 |
|
for (int i = 0; i < avgGofr_.size(); ++i) { |
113 |
< |
double r = delta_ * (i + 0.5); |
113 |
> |
double r = deltaR_ * (i + 0.5); |
114 |
|
rdfStream << r << "\t" << avgGofr_[i]/nProcessed_ << "\n"; |
115 |
|
} |
116 |
|
|