| 68 |
|
} |
| 69 |
|
} |
| 70 |
|
|
| 71 |
< |
void GofRAngle::initalizeHistogram() { |
| 71 |
> |
void GofRAngle::initializeHistogram() { |
| 72 |
|
npairs_ = 0; |
| 73 |
|
for (unsigned int i = 0; i < histogram_.size(); ++i){ |
| 74 |
|
std::fill(histogram_[i].begin(), histogram_[i].end(), 0); |
| 107 |
|
currentSnapshot_->wrapVector(r12); |
| 108 |
|
|
| 109 |
|
RealType distance = r12.length(); |
| 110 |
< |
int whichRBin = distance / deltaR_; |
| 110 |
> |
int whichRBin = int(distance / deltaR_); |
| 111 |
|
|
| 112 |
|
if (distance <= len_) { |
| 113 |
|
|
| 114 |
|
RealType cosAngle = evaluateAngle(sd1, sd2); |
| 115 |
|
RealType halfBin = (nAngleBins_ - 1) * 0.5; |
| 116 |
< |
int whichThetaBin = halfBin * (cosAngle + 1.0); |
| 116 |
> |
int whichThetaBin = int(halfBin * (cosAngle + 1.0)); |
| 117 |
|
++histogram_[whichRBin][whichThetaBin]; |
| 118 |
|
|
| 119 |
|
++npairs_; |
| 129 |
|
rdfStream << "#nRBins = " << nRBins_ << "\t maxLen = " << len_ << "deltaR = " << deltaR_ <<"\n"; |
| 130 |
|
rdfStream << "#nAngleBins =" << nAngleBins_ << "deltaCosAngle = " << deltaCosAngle_ << "\n"; |
| 131 |
|
for (unsigned int i = 0; i < avgGofr_.size(); ++i) { |
| 132 |
< |
RealType r = deltaR_ * (i + 0.5); |
| 132 |
> |
// RealType r = deltaR_ * (i + 0.5); |
| 133 |
|
|
| 134 |
|
for(unsigned int j = 0; j < avgGofr_[i].size(); ++j) { |
| 135 |
< |
RealType cosAngle = -1.0 + (j + 0.5)*deltaCosAngle_; |
| 135 |
> |
// RealType cosAngle = -1.0 + (j + 0.5)*deltaCosAngle_; |
| 136 |
|
rdfStream << avgGofr_[i][j]/nProcessed_ << "\t"; |
| 137 |
|
} |
| 138 |
|
|
