RotatableBond

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Class Summary

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KEYWORD

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AUTHORS

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CHANGES LOG

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GOALS

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USAGE

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RotatableBond(unsigned int axisAtom1, unsigned int axisAtom2, unsigned int atom1Neighbor, unsigned int atom2Neighbor, unsigned int rigidPart1, unsigned int rigidPart2, const LigandMolecule* molecule);

Constructor

  RotatableBond(unsigned int axisAtom1, unsigned int axisAtom2,
		unsigned int atom1Neighbor, unsigned int atom2Neighbor,
		unsigned int rigidPart1, unsigned int rigidPart2, const LigandMolecule* molecule);

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bool isConsistent(const RigidTrans3& trans1, const RigidTrans3& trans2) const;

all 3 tests

  bool isConsistent(const RigidTrans3& trans1, const RigidTrans3& trans2) const;

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bool isConsistentAtomPosition(const RigidTrans3& trans1, const RigidTrans3& trans2) const;

atom overlap

  bool isConsistentAtomPosition(const RigidTrans3& trans1, const RigidTrans3& trans2) const;

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bool isConsistentAngle(const RigidTrans3& trans1, const RigidTrans3& trans2) const;

the usual angle defined by 3 atoms

  bool isConsistentAngle(const RigidTrans3& trans1, const RigidTrans3& trans2) const;

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bool isConsistentTorsionAngle() const;

dihedral angle

  bool isConsistentTorsionAngle() const;

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bool isConsistentTorsionAngle(const RigidTrans3& trans1, const RigidTrans3& trans2) const;

  bool isConsistentTorsionAngle(const RigidTrans3& trans1, const RigidTrans3& trans2) const;

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unsigned int getFirstAxisAtom() const ;

return bond atom that belongs to rigid part1 and 2 respectively

  unsigned int getFirstAxisAtom() const                       
;

Function is currently defined inline.

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unsigned int getSecondAxisAtom() const ;

  unsigned int getSecondAxisAtom() const                       
;

Function is currently defined inline.

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const Vector3 getFirstAxisAtomPosition() const;

  const Vector3 getFirstAxisAtomPosition() const;

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const Vector3 getSecondAxisAtomPosition() const;

  const Vector3 getSecondAxisAtomPosition() const;

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const Vector3& getMidPoint() const ;

  const Vector3& getMidPoint() const                      
;

Function is currently defined inline.

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const Vector3& getDirection() const ;

  const Vector3& getDirection() const                       
;

Function is currently defined inline.

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const vector< RigidTrans3>& getRotations() const ;

rotations of part2 relative to part1

  const vector< RigidTrans3>& getRotations() const                       
;

Function is currently defined inline.

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unsigned int getOppositePart(unsigned int part) const ;

return rigid part different from the given

  unsigned int getOppositePart(unsigned int part) const                                                                                    
;

Function is currently defined inline.

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unsigned int getFirstPart() const ;

  unsigned int getFirstPart() const                        
;

Function is currently defined inline.

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unsigned int getSecondPart() const ;

  unsigned int getSecondPart() const                        
;

Function is currently defined inline.

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void setRigidGroups(unsigned int rigidPart1, unsigned int rigidPart2) ;

  void setRigidGroups(unsigned int rigidPart1, unsigned int rigidPart2)                                                                  
;

Function is currently defined inline.

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All Members

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Ancestors

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Descendants

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