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namespace oopse { |
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GofXyz::GofXyz(SimInfo* info, const std::string& filename, const std::string& sele1, const std::string& sele2, double len, int nrbins) |
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< |
: RadialDistrFunc(info, filename, sele1, sele2), len_(len), nRBins_(nrbins) { |
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> |
: RadialDistrFunc(info, filename, sele1, sele2), len_(len), halfLen_(len/2), nRBins_(nrbins) { |
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setOutputName(getPrefix(filename) + ".gxyz"); |
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< |
deltaR_ = len_ / nRBins_; |
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> |
deltaR_ = len_ / nRBins_; |
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histogram_.resize(nRBins_); |
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for (int i = 0 ; i < nRBins_; ++i) { |
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double y = dot(r12, i->second.yaxis); |
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double z = dot(r12, i->second.zaxis); |
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138 |
< |
int xbin = x / deltaR_; |
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< |
int ybin = y / deltaR_; |
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< |
int zbin = z / deltaR_; |
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> |
// x, y and z's possible values range -halfLen_ to halfLen_ |
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> |
int xbin = (x+ halfLen_) / deltaR_; |
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> |
int ybin = (y + halfLen_) / deltaR_; |
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> |
int zbin = (z + halfLen_) / deltaR_; |
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143 |
< |
if (xbin < nRBins_ && ybin < nRBins_ && zbin < nRBins_) { |
144 |
< |
++histogram_[x][y][z]; |
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> |
if (xbin < nRBins_ && xbin >=0 && |
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> |
ybin < nRBins_ && ybin >= 0 && |
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> |
zbin < nRBins_ && zbin >=0 ) { |
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> |
++histogram_[xbin][ybin][zbin]; |
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} |
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} |