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#ifndef TYPES_ATOMSTAMP_HPP |
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#define TYPES_ATOMSTAMP_HPP |
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#include "io/LinkedAssign.hpp" |
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#include "types/DataHolder.hpp" |
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namespace oopse { |
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class AtomStamp{ |
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public: |
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AtomStamp(); |
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~AtomStamp(); |
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class AtomStamp : public DataHolder { |
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DeclareParameter(Type, std::string); |
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public: |
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AtomStamp(int index); |
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public: |
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void setPosition( double x, double y, double z ); |
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void setOrientation( double phi, double theta, double psi ); |
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char* assignString( char* lhs, char* rhs ); |
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char* assignDouble( char* lhs, double rhs ); |
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char* assignInt( char* lhs, int rhs ); |
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char* checkMe( void ); |
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bool setPosition(const std::vector<double>& pos); |
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bool setOrientation(const std::vector<double>& ort); |
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bool havePosition() { return havePos_; } |
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bool haveOrientation() { return haveOrt_; } |
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double getPosX() { return position_[0]; } |
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double getPosY() { return position_[1]; } |
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double getPosZ() { return position_[2]; } |
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double getEulerPhi() { return orientation_[0]; } |
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double getEulerTheta() { return orientation_[1]; } |
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double getEulerPsi() { return orientation_[2]; } |
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int getIndex() { return index_;} |
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virtual void validate(); |
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char* getType( void ) { return type; } |
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short int havePosition( void ) { return have_position; } |
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short int haveOrientation( void ) { return have_orientation; } |
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double getPosX( void ) { return pos[0]; } |
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double getPosY( void ) { return pos[1]; } |
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double getPosZ( void ) { return pos[2]; } |
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double getEulerPhi( void ) { return ornt[0]; } |
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double getEulerTheta( void ) { return ornt[1]; } |
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double getEulerPsi( void ) { return ornt[2]; } |
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private: |
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double pos[3]; //the position vector |
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short int have_position; // boolean for positions |
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double ornt[3]; // the Euler angles |
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short int have_orientation; |
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char type[100]; // the type name of the atom |
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short int have_type; |
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LinkedAssign* unhandled; // the list of unhandled assignments |
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short int have_extras; |
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AtomStamp* getNextBondedAtom(); |
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private: |
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Vector3d position_; |
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Vector3d orientation_; |
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bool havePos_; |
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bool haveOrt_; |
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int index_; |
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std::vector<int> bonds_; |
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}; |
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} |
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#endif |
