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/** |
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* @file ShapeAtomType.hpp |
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* @author Dan Gezelter |
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* @date 10/18/2004 |
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* @version 1.0 |
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*/ |
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|
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#ifndef TYPES_SHAPEATOMTYPE_HPP |
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#define TYPES_SHAPEATOMTYPE_HPP |
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|
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#include <vector> |
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#include "math/RealSphericalHarmonic.hpp" |
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#include "math/SquareMatrix3.hpp" |
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#include "types/DirectionalAtomType.hpp" |
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|
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namespace oopse { |
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using namespace std; |
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|
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class ShapeAtomType : public DirectionalAtomType { |
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|
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public: |
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|
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ShapeAtomType() : DirectionalAtomType() { atp.is_Shape = 1; } |
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~ShapeAtomType(); |
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|
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vector<RealSphericalHarmonic*> getContactFuncs(void) {return contactFuncs;} |
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vector<RealSphericalHarmonic*> getRangeFuncs(void) {return rangeFuncs;} |
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vector<RealSphericalHarmonic*> getStrengthFuncs(void) {return strengthFuncs;} |
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|
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void setContactFuncs(vector<RealSphericalHarmonic*> cf) { |
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contactFuncs = cf; |
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} |
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void setRangeFuncs(vector<RealSphericalHarmonic*> rf) { |
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rangeFuncs = rf; |
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} |
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void setStrengthFuncs(vector<RealSphericalHarmonic*> sf) { |
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strengthFuncs = sf; |
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} |
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|
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/** |
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* Gets the value of the contact function at a particular orientation |
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* @param costheta |
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* @param phi |
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*/ |
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double getContactValueAt(double costheta, double phi); |
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|
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/** |
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* Gets the value of the range function at a particular orientation |
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* @param costheta |
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* @param phi |
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*/ |
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double getRangeValueAt(double costheta, double phi); |
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|
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/** |
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* Gets the value of the strength function at a particular orientation |
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* @param costheta |
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* @param phi |
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*/ |
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double getStrengthValueAt(double costheta, double phi); |
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|
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private: |
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|
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vector<RealSphericalHarmonic*> contactFuncs; // The contact functions |
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vector<RealSphericalHarmonic*> rangeFuncs; // The range functions |
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vector<RealSphericalHarmonic*> strengthFuncs; // The strength functions |
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|
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}; |
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} |
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#endif |
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