100 |
|
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 |
|
} |
112 |
|
|
113 |
|
void GofRAngle::writeRdf() { |