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#ifndef TYPES_DIRECTIONALATOMTYPE_HPP |
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#define TYPES_DIRECTIONALATOMTYPE_HPP |
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|
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#include "types/AtomType.hpp" |
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#include "math/SquareMatrix3.hpp" |
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|
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namespace oopse { |
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|
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/** |
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* @class DirectionalAtomType |
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* |
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* DirectionalAtomType is what OOPSE looks to for unchanging data |
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* about a directional atoms. |
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*/ |
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class DirectionalAtomType : public AtomType { |
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public: |
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|
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DirectionalAtomType() : AtomType() { atp.is_Directional = 1; } |
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|
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Mat3x3d getI() {return I;} |
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void setI(Mat3x3d theI) {I = theI;} |
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|
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RotMat3x3d getElectroBodyFrame() { |
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return electroBodyFrame_; |
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} |
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|
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void setElectroBodyFrame(const RotMat3x3d& electroBodyFrame) { |
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electroBodyFrame_ =electroBodyFrame; |
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} |
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|
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void setDipole() { atp.is_Dipole = 1; } |
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void setQuadrupole() { atp.is_Quadrupole = 1; } |
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void setGayBerne() { atp.is_GayBerne = 1; } |
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void setSticky() { atp.is_Sticky = 1; } |
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void setShape() { atp.is_Shape = 1;} |
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virtual void complete(); |
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private: |
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|
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Mat3x3d I; |
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RotMat3x3d electroBodyFrame_; |
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}; |
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|
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struct StickyParam { |
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double w0; |
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double v0; |
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double v0p; |
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double rl; |
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double ru; |
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double rlp; |
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double rup; |
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}; |
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typedef SimpleTypeData<StickyParam> StickyParamGenericData; |
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typedef SimpleTypeData<Vector3d> Vector3dGenericData; |
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|
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} |
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#endif |
