GeomScore

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KEYWORD

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typedef MultiResolution< SurfacePoint>::Node Node;

  typedef MultiResolution< SurfacePoint>::Node Node;

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typedef MultiResolution< SurfacePoint>::Level Level;

  typedef MultiResolution< SurfacePoint>::Level Level;

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GeomScore(const Surface& lowLevel, MoleculeGrid* grid, const vector< int>& wts, float penetration_thr, float ns_thr, float density , float gridMargins );

  GeomScore(const Surface& lowLevel, MoleculeGrid* grid,
	    const vector< int>& wts, float penetration_thr, float ns_thr, float density=10.0, float gridMargins=7.0);

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GeomScore(const Surface& lowLevel, const vector< int>& wts, float penetration_thr, float ns_thr, float density , float gridMargins );

  GeomScore(const Surface& lowLevel, 
	    const vector< int>& wts, float penetration_thr, float ns_thr, float density=10.0, float gridMargins=7.0);

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GeomScore(MoleculeGrid* grid, const vector< int>& wts, float penetration_thr, float ns_thr , float density , float gridMargins );

  GeomScore(MoleculeGrid* grid,
	    const vector< int>& wts, float penetration_thr, float ns_thr=0.5, float density=10.0, float gridMargins=7.0);

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void setGrid(const MoleculeGrid* grid) ;

  void setGrid(const MoleculeGrid* grid)                  
;

Function is currently defined inline.

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void setSurface(const Surface& lowLevel) ;

  void setSurface(const Surface& lowLevel)                                                       
;

Function is currently defined inline.

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void buildTree();

  void buildTree();

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void buildTree(const vector< bool>& as);

  void buildTree(const vector< bool>& as);

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float maxPenetration(const RigidTrans3& trans);

  float maxPenetration(const RigidTrans3& trans);

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bool isPenetrating(const RigidTrans3& trans);

  bool isPenetrating(const RigidTrans3& trans);

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bool fastIsPenetrating(const RigidTrans3& trans);

  bool fastIsPenetrating(const RigidTrans3& trans);

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void getInterface(const RigidTrans3& trans, float low_thr, float high_thr, vector< const SurfacePoint*>& interface);

  void getInterface(const RigidTrans3& trans, float low_thr, float high_thr, vector< const SurfacePoint*>& interface);

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int score(const RigidTrans3& trans);

  int score(const RigidTrans3& trans);

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int score(const RigidTrans3& trans, float& asRatio, int& asScore);

  int score(const RigidTrans3& trans, float& asRatio, int& asScore);

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int score(const RigidTrans3& trans, const Surface& surface, float& penetration);

  int score(const RigidTrans3& trans, const Surface& surface, float& penetration);

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ScoreData fullScore(const RigidTrans3& trans, bool as );

  ScoreData fullScore(const RigidTrans3& trans, bool as=false);

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int refineTrans(const RigidTrans3& trans, RigidTrans3& newTrans);

int refineTrans(const RigidTrans3& trans, RigidTrans3& newTrans);

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void printTree(ofstream& outFile);

  void printTree(ofstream& outFile);

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float computePropensity(const RigidTrans3& trans);

  float computePropensity(const RigidTrans3& trans);

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