| 119 |
|
rdfStream << "#radial distribution function\n"; |
| 120 |
|
rdfStream << "#selection1: (" << selectionScript1_ << ")\t"; |
| 121 |
|
rdfStream << "selection2: (" << selectionScript2_ << ")\n"; |
| 122 |
< |
rdfStream << "#r\tcorrValue\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_; |
| 125 |
|
|
| 126 |
|
for(int j = 0; j < avgGofr_[i].size(); ++j) { |
| 127 |
< |
double cosAngle2 = -1.0 + (i + 0.5)*deltaCosAngle_; |
| 128 |
< |
rdfStream << cosAngle1 << "\t" << cosAngle2 << "\t" << avgGofr_[i][j]/nProcessed_ << "\n"; |
| 127 |
> |
double cosAngle2 = -1.0 + (j + 0.5)*deltaCosAngle_; |
| 128 |
> |
rdfStream <<avgGofr_[i][j]/nProcessed_ << "\t"; |
| 129 |
|
} |
| 130 |
+ |
|
| 131 |
+ |
rdfStream << "\n"; |
| 132 |
|
} |
| 133 |
|
|
| 134 |
|
} else { |
| 135 |
|
|
| 136 |
< |
|
| 136 |
> |
sprintf(painCave.errMsg, "GofAngle2: unable to open %s\n", outputFilename_.c_str()); |
| 137 |
> |
painCave.isFatal = 1; |
| 138 |
> |
simError(); |
| 139 |
|
} |
| 140 |
|
|
| 141 |
|
rdfStream.close(); |
