| 47 |
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namespace oopse { |
| 48 |
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|
| 49 |
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GofXyz::GofXyz(SimInfo* info, const std::string& filename, const std::string& sele1, const std::string& sele2, double len, int nrbins) |
| 50 |
< |
: RadialDistrFunc(info, filename, sele1, sele2), len_(len), nRBins_(nrbins) { |
| 50 |
> |
: RadialDistrFunc(info, filename, sele1, sele2), len_(len), halfLen_(len/2), nRBins_(nrbins) { |
| 51 |
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setOutputName(getPrefix(filename) + ".gxyz"); |
| 52 |
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|
| 53 |
< |
deltaR_ = len_ / nRBins_; |
| 53 |
> |
deltaR_ = len_ / nRBins_; |
| 54 |
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|
| 55 |
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histogram_.resize(nRBins_); |
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for (int i = 0 ; i < nRBins_; ++i) { |
| 135 |
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double y = dot(r12, i->second.yaxis); |
| 136 |
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double z = dot(r12, i->second.zaxis); |
| 137 |
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|
| 138 |
< |
int xbin = x / deltaR_; |
| 139 |
< |
int ybin = y / deltaR_; |
| 140 |
< |
int zbin = z / deltaR_; |
| 138 |
> |
// x, y and z's possible values range -halfLen_ to halfLen_ |
| 139 |
> |
int xbin = (x+ halfLen_) / deltaR_; |
| 140 |
> |
int ybin = (y + halfLen_) / deltaR_; |
| 141 |
> |
int zbin = (z + halfLen_) / deltaR_; |
| 142 |
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|
| 143 |
< |
if (xbin < nRBins_ && ybin < nRBins_ && zbin < nRBins_) { |
| 144 |
< |
++histogram_[x][y][z]; |
| 143 |
> |
if (xbin < nRBins_ && xbin >=0 && |
| 144 |
> |
ybin < nRBins_ && ybin >= 0 && |
| 145 |
> |
zbin < nRBins_ && zbin >=0 ) { |
| 146 |
> |
++histogram_[xbin][ybin][zbin]; |
| 147 |
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} |
| 148 |
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|
| 149 |
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} |
| 150 |
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|
| 151 |
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void GofXyz::writeRdf() { |
| 152 |
< |
std::ofstream rdfStream(outputFilename_.c_str()); |
| 152 |
> |
std::ofstream rdfStream(outputFilename_.c_str(), std::ios::binary); |
| 153 |
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if (rdfStream.is_open()) { |
| 154 |
< |
rdfStream << "#g(x, y, z)\n"; |
| 155 |
< |
rdfStream << "#selection1: (" << selectionScript1_ << ")\t"; |
| 156 |
< |
rdfStream << "selection2: (" << selectionScript2_ << ")\n"; |
| 157 |
< |
rdfStream << "#nRBins = " << nRBins_ << "\t maxLen = " << len_ << "deltaR = " << deltaR_ <<"\n"; |
| 154 |
> |
//rdfStream << "#g(x, y, z)\n"; |
| 155 |
> |
//rdfStream << "#selection1: (" << selectionScript1_ << ")\t"; |
| 156 |
> |
//rdfStream << "selection2: (" << selectionScript2_ << ")\n"; |
| 157 |
> |
//rdfStream << "#nRBins = " << nRBins_ << "\t maxLen = " << len_ << "deltaR = " << deltaR_ <<"\n"; |
| 158 |
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for (int i = 0; i < histogram_.size(); ++i) { |
| 159 |
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|
| 160 |
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for(int j = 0; j < histogram_[i].size(); ++j) { |
| 161 |
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|
| 162 |
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for(int k = 0;k < histogram_[i].size(); ++k) { |
| 163 |
< |
|
| 161 |
< |
rdfStream << histogram_[i][j][k]/nProcessed_ << "\t"; |
| 163 |
> |
rdfStream.write(reinterpret_cast<char *>(&histogram_[i][j][k] ), sizeof(histogram_[i][j][k] )); |
| 164 |
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} |
| 163 |
– |
rdfStream << "\n"; |
| 165 |
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} |
| 166 |
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} |
| 167 |
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|
