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#ifndef __MOLOCATOR_H__ |
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#define __MOLOCATOR_H__ |
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#include <vector> |
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#include "Atom.hpp" |
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#include "DirectionalAtom.hpp" |
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#include "MoleculeStamp.hpp" |
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#include "SimState.hpp" |
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#include "Molecule.hpp" |
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#include "Vector3d.hpp" |
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#include "ForceFields.hpp" |
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using namespace std; |
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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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class MoLocator{ |
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public: |
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MoLocator( MoleculeStamp* theStamp ); |
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~MoLocator(); |
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MoLocator( MoleculeStamp* theStamp, ForceFields* theFF); |
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void placeMol( double pos[3], double ornt[3][3], Atom** atomArray, |
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int atomIndex, SimState* myConfig ); |
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double getMaxLength( void ) { return maxLength; } |
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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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void rotMe( double r[3], double A[3][3] ); |
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MoleculeStamp* myStamp; |
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double *myCoords; |
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double maxLength; |
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int nAtoms; |
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ForceFields* myFF; |
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vector<Vector3d> refCoords; |
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int nIntegrableObjects; |
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}; |
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extern void getRandomRot( double rot[3][3] ); |
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extern void getEulerRot( double theta, double phi, double psi, |
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double rot[3][3] ); |
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#endif |
