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#ifndef TYPES_DIRECTIONALATOMTYPE_HPP |
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#define TYPES_DIRECTIONALATOMTYPE_HPP |
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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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* @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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~DirectionalAtomType(); |
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|
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/** |
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* Finishes off the DirectionalAtomType by communicating the |
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* logical portions of the structure to the Fortran atype module |
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*/ |
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void complete(); |
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|
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Matrix3x3d getI() {return I;} |
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void setI(Matrix3x3d theI) {I = theI;} |
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void setDipole() { atp.is_Dipole = 1; atp.is_Electrostatic = 1;} |
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bool isDipole() { return atp.is_Dipole; } |
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void setGayBerne() { atp.is_GayBerne = 1; } |
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bool isGayBerne() { return atp.is_GayBerne; } |
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void setShape() { atp.is_Shape = 1;} |
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bool isShape() { return atp.is_Shape; } |
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private: |
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|
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Matrix3x3d I; |
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|
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}; |
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} |
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#endif |
