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#ifndef __MOLOCATOR_H__ |
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#ifndef __MOLOCATOR_HPP |
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#define __MOLOCATOR_H__ |
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#define __MOLOCATOR_HPP |
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#include <vector> |
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#include "primitives/Atom.hpp" |
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#include "primitives/DirectionalAtom.hpp" |
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#include "types/MoleculeStamp.hpp" |
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#include "primitives/Molecule.hpp" |
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#include "math/SquareMatrix3.hpp" |
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#include "math/Vector3.hpp" |
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#include "UseTheForce/ForceFields.hpp" |
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#include "UseTheForce/ForceField.hpp" |
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namespace oopse { |
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//convert lattice vector to rotation matrix |
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void latVec2RotMat(const Vector3d& lv, double rotMat[3][3]); |
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double getAtomMass(const std::string& at, ForceField* myFF); |
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double getMolMass(MoleculeStamp *molStamp, ForceField *myFF); |
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RotMat3x3d latVec2RotMat(const Vector3d& lv); |
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class MoLocator{ |
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public: |
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MoLocator( MoleculeStamp* theStamp, ForceField* theFF); |
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void placeMol( const Vector3d& offset, const Vector3d& ort, Molecule* mol); |
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void calcRef( void ); |
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MoleculeStamp* myStamp; |
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ForceField* myFF; |
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std::vector<Vector3d> refCoords; |
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int nIntegrableObjects; |
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public: |
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MoLocator( MoleculeStamp* theStamp, ForceFields* theFF); |
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void placeMol( const Vector3d& offset, const Vector3d& ort, Molecule* mol); |
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private: |
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void calcRefCoords( void ); |
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MoleculeStamp* myStamp; |
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ForceFields* myFF; |
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std::vector<Vector3d> refCoords; |
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int nIntegrableObjects; |
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}; |
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} |
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#endif |
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