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#ifndef APPLICATIONS_STATICPROPS_GOFXYZ_HPP |
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#define APPLICATIONS_STATICPROPS_GOFXYZ_HPP |
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#include "application/staticProps/RadialDistrFunc.hpp" |
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#include "applications/staticProps/RadialDistrFunc.hpp" |
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namespace oopse { |
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class GofXyz : public RadialDistrFunc { |
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public: |
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GofXyz(SimInfo* info, const std::string& filename, const std::string& sele1, const std::string& sele2); |
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GofXyz(SimInfo* info, const std::string& filename, const std::string& sele1, const std::string& sele2, double len, int nrbins); |
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void setNRBins(int nbins) { |
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assert(nbins > 0); |
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nRBins_ = nbins; |
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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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histogram_[i].resize(nRBins_); |
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for(int j = 0; j < nRBins_; ++j) { |
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histogram_[i][j].resize(nRBins_); |
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} |
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} |
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int getNRBins() { |
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return nRBins_; |
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} |
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double getLength() { |
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return len_; |
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} |
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private: |
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virtual void preProcess(); |
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void initalizeHistogram(); |
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virtual void collectHistogram(StuntDouble* sd1, StuntDouble* sd2); |
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void processHistogram(); |
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virtual void writeRdf(); |
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Vector3d getMolCom(StuntDouble* sd); |
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//virtual void validateSelection1(SelectionManager& sman); |
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double len_; |
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double halfLen_; |
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int nRBins_; |
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double deltaR_; |
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std::vector<std::vector<std::vector<int> > > histogram_; |
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int npairs_; |
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struct CoorSet { |
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Vector3d xaxis; |
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Vector3d yaxis; |
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Vector3d zaxis; |
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}; |
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> |
std::map<int, CoorSet> coorSets_; |
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std::vector<Molecule*> atom2Mol_; |
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}; |
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