| 105 |
|
|
| 106 |
|
Vector3d pos1 = sd1->getPos(); |
| 107 |
|
Vector3d pos2 = sd2->getPos(); |
| 108 |
< |
Vector3d r12 = pos1 - pos2; |
| 108 |
> |
Vector3d r12 = pos2 - pos1; |
| 109 |
|
currentSnapshot_->wrapVector(r12); |
| 110 |
|
|
| 111 |
|
double distance = r12.length(); |
| 127 |
|
rdfStream << "#radial distribution function\n"; |
| 128 |
|
rdfStream << "#selection1: (" << selectionScript1_ << ")\t"; |
| 129 |
|
rdfStream << "selection2: (" << selectionScript2_ << ")\n"; |
| 130 |
< |
rdfStream << "#r\tcorrValue\n"; |
| 130 |
> |
rdfStream << "#nRBins = " << nRBins_ << "\t maxLen = " << len_ << "deltaR = " << deltaR_ <<"\n"; |
| 131 |
> |
rdfStream << "#nAngleBins =" << nAngleBins_ << "deltaCosAngle = " << deltaCosAngle_ << "\n"; |
| 132 |
|
for (int i = 0; i < avgGofr_.size(); ++i) { |
| 133 |
|
double r = deltaR_ * (i + 0.5); |
| 134 |
|
|
| 135 |
|
for(int j = 0; j < avgGofr_[i].size(); ++j) { |
| 136 |
|
double cosAngle = -1.0 + (j + 0.5)*deltaCosAngle_; |
| 137 |
< |
rdfStream << r << "\t" << cosAngle << "\t" << avgGofr_[i][j]/nProcessed_ << "\n"; |
| 137 |
> |
rdfStream << avgGofr_[i][j]/nProcessed_ << "\t"; |
| 138 |
|
} |
| 139 |
+ |
|
| 140 |
+ |
rdfStream << "\n"; |
| 141 |
|
} |
| 142 |
|
|
| 143 |
|
} else { |
| 144 |
< |
|
| 145 |
< |
|
| 144 |
> |
sprintf(painCave.errMsg, "GofRAngle: unable to open %s\n", outputFilename_.c_str()); |
| 145 |
> |
painCave.isFatal = 1; |
| 146 |
> |
simError(); |
| 147 |
|
} |
| 148 |
|
|
| 149 |
|
rdfStream.close(); |
| 152 |
|
double GofRTheta::evaluateAngle(StuntDouble* sd1, StuntDouble* sd2) { |
| 153 |
|
Vector3d pos1 = sd1->getPos(); |
| 154 |
|
Vector3d pos2 = sd2->getPos(); |
| 155 |
< |
Vector3d r12 = pos1 - pos2; |
| 155 |
> |
Vector3d r12 = pos2 - pos1; |
| 156 |
|
currentSnapshot_->wrapVector(r12); |
| 157 |
|
r12.normalize(); |
| 158 |
|
Vector3d dipole = sd1->getElectroFrame().getColumn(2); |
