102 |
|
dipole2.normalize(); |
103 |
|
|
104 |
|
|
105 |
< |
double cosAngle1 = dot(r12, dipole1); |
106 |
< |
double cosAngle2 = dot(dipole1, dipole2); |
105 |
> |
RealType cosAngle1 = dot(r12, dipole1); |
106 |
> |
RealType cosAngle2 = dot(dipole1, dipole2); |
107 |
|
|
108 |
< |
double halfBin = (nAngleBins_ - 1) * 0.5; |
108 |
> |
RealType halfBin = (nAngleBins_ - 1) * 0.5; |
109 |
|
int angleBin1 = halfBin * (cosAngle1 + 1.0); |
110 |
|
int angleBin2 = halfBin * (cosAngle1 + 1.0); |
111 |
|
|
121 |
|
rdfStream << "selection2: (" << selectionScript2_ << ")\n"; |
122 |
|
rdfStream << "#nAngleBins =" << nAngleBins_ << "deltaCosAngle = " << deltaCosAngle_ << "\n"; |
123 |
|
for (int i = 0; i < avgGofr_.size(); ++i) { |
124 |
< |
double cosAngle1 = -1.0 + (i + 0.5)*deltaCosAngle_; |
124 |
> |
RealType cosAngle1 = -1.0 + (i + 0.5)*deltaCosAngle_; |
125 |
|
|
126 |
|
for(int j = 0; j < avgGofr_[i].size(); ++j) { |
127 |
< |
double cosAngle2 = -1.0 + (j + 0.5)*deltaCosAngle_; |
127 |
> |
RealType cosAngle2 = -1.0 + (j + 0.5)*deltaCosAngle_; |
128 |
|
rdfStream <<avgGofr_[i][j]/nProcessed_ << "\t"; |
129 |
|
} |
130 |
|
|