46 |
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47 |
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namespace oopse { |
48 |
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49 |
< |
GofAngle2::GofAngle2(SimInfo* info, const std::string& filename, const std::string& sele1, const std::string& sele2) |
50 |
< |
: RadialDistrFunc(info, filename, sele1, sele2){ |
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< |
setOutputName(getPrefix(filename) + ".gfotw"); |
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> |
GofAngle2::GofAngle2(SimInfo* info, const std::string& filename, const std::string& sele1, |
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> |
const std::string& sele2, int nangleBins) |
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> |
: RadialDistrFunc(info, filename, sele1, sele2), nAngleBins_(nangleBins) { |
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53 |
+ |
setOutputName(getPrefix(filename) + ".gto"); |
54 |
+ |
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55 |
+ |
deltaCosAngle_ = 2.0 / nAngleBins_; |
56 |
+ |
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57 |
+ |
histogram_.resize(nAngleBins_); |
58 |
+ |
avgGofr_.resize(nAngleBins_); |
59 |
+ |
for (int i = 0 ; i < nAngleBins_; ++i) { |
60 |
+ |
histogram_[i].resize(nAngleBins_); |
61 |
+ |
avgGofr_[i].resize(nAngleBins_); |
62 |
+ |
} |
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+ |
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64 |
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} |
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66 |
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119 |
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rdfStream << "#radial distribution function\n"; |
120 |
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rdfStream << "#selection1: (" << selectionScript1_ << ")\t"; |
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rdfStream << "selection2: (" << selectionScript2_ << ")\n"; |
122 |
< |
rdfStream << "#r\tcorrValue\n"; |
122 |
> |
rdfStream << "#nAngleBins =" << nAngleBins_ << "deltaCosAngle = " << deltaCosAngle_ << "\n"; |
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for (int i = 0; i < avgGofr_.size(); ++i) { |
124 |
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double cosAngle1 = -1.0 + (i + 0.5)*deltaCosAngle_; |
125 |
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126 |
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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 |
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} |
130 |
+ |
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131 |
+ |
rdfStream << "\n"; |
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} |
133 |
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134 |
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} else { |
135 |
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136 |
< |
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136 |
> |
sprintf(painCave.errMsg, "GofAngle2: unable to open %s\n", outputFilename_.c_str()); |
137 |
> |
painCave.isFatal = 1; |
138 |
> |
simError(); |
139 |
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} |
140 |
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141 |
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rdfStream.close(); |