Hydrophobe

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Class Summary

class Hydrophobe
: public Feature
{

public:

	// Constructors
	Hydrophobe(const unsigned int id, const Mol2Atom* atom);
	Hydrophobe(const unsigned int id, const Mol2Atom* atom1, const Mol2Atom* atom2);

	// Inspectors

	// Misc.
static bool	isHydrophobe(const Feature* feature) ;
bool	canBeMatched(const RigidTrans3& transformation, const Feature* otherFeature) const;
void	getAtoms(vector< const Mol2Atom*>& atoms) const ;
bool	operator==(const Feature& otherFeature) const;

	// Output
void	dump(ostream& output) const ;
void	outputMol2(ostream& output) const ;
void	outputMol2(const RigidTrans3& transformation, ostream& output) const ;
friend ostream&	operator<<(ostream& s, const Hydrophobe& hydrophobicPair) ;

	// Destructors
	~Hydrophobe();
static float	HYDROPHOBE_SCORE_;
protected:
vector< const Mol2Atom*>	atoms_;

}; // Hydrophobe

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KEYWORD

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AUTHORS

Oranit Dror (mailto: oranit@post.tau.ac.il)

Copyright: SAMBA group, Tel-Aviv Univ. Israel, 2004.

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CHANGES LOG

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GOALS

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USAGE

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Hydrophobe(const unsigned int id, const Mol2Atom* atom);

one atom

  Hydrophobe(const unsigned int id, const Mol2Atom* atom);

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Hydrophobe(const unsigned int id, const Mol2Atom* atom1, const Mol2Atom* atom2);

a pair of atoms

  Hydrophobe(const unsigned int id, const Mol2Atom* atom1, const Mol2Atom* atom2);

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bool isHydrophobe(const Feature* feature) ;

  static bool isHydrophobe(const Feature* feature)                                                          
;

Function is currently defined inline.

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bool canBeMatched(const RigidTrans3& transformation, const Feature* otherFeature) const;

Return true if the two features can be matched after applying the given transformation on the current feature according to their type and the distance between their centers

  bool canBeMatched(const RigidTrans3& transformation, const Feature* otherFeature) const;

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void getAtoms(vector< const Mol2Atom*>& atoms) const ;

  void getAtoms(vector< const Mol2Atom*>& atoms) const                                                                     
;

Function is currently defined inline.

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bool operator==(const Feature& otherFeature) const;

Return true if the the given feature is a Hydrophobe and the centers and hydrogen-bond types of the two Hydrophobes are the same

  bool operator==(const Feature& otherFeature) const;

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void dump(ostream& output) const ;

  void dump(ostream& output) const                                                                                                                                                                        
;

Function is currently defined inline.

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void outputMol2(ostream& output) const ;

  void outputMol2(ostream& output) const                                           
;

Function is currently defined inline.

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void outputMol2(const RigidTrans3& transformation, ostream& output) const ;

output transformed feature center

  void outputMol2(const RigidTrans3& transformation, ostream& output) const                                                          
;

Function is currently defined inline.

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friend ostream& operator<<(ostream& s, const Hydrophobe& hydrophobicPair) ;

  friend ostream& operator<<(ostream& s, const Hydrophobe& hydrophobicPair)                                                                                                                                                                                                                       
;

Function is currently defined inline.

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~Hydrophobe();

  ~Hydrophobe();

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vector< const Mol2Atom*> atoms_;

  vector< const Mol2Atom*> atoms_;

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float HYDROPHOBE_SCORE_;

  static float HYDROPHOBE_SCORE_;

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All Members

public:

	// Inspectors
FEATURE_TYPE	featureType() const ;
char*	getFeatureTypeString() const ;
unsigned int	getID() const ;
unsigned int	getRigidGroupID() const ;
const vector< unsigned int>&	getAllRigidGroups() const ;
const Vector3&	getCenter() const ;
float	getScore(const Feature* otherFeature) const ;
bool	isValid() ;
float	weight() const ;
void	getAtoms(vector< const Mol2Atom*>& atoms) const;	// pure virtual
float	getRadiusForCenterFit() const ;
float	getRadiusForCenterFit(const Feature* otherFeature) const ;
bool	canBeMatched(const RigidTrans3& transformation, const Feature* otherFeature) const;	// pure virtual
bool	operator==(const Feature& otherFeature) const;	// pure virtual

	// Setters
void	setCenter(const Vector3& center) ;
void	addRigidGroup(unsigned int groupID) ;
void	setValidity(bool valid) ;
void	setWeight(float w) ;
void	setRadiusForCenterFit(float r) ;

	// Misc.
void	resetValidityAndWeight() ;

	// Output
void	dump(ostream& output) const;	// pure virtual
void	outputMol2(ostream& output) const;	// pure virtual
void	outputMol2(const RigidTrans3& transformation, ostream& output) const;	// pure virtual
friend ostream&	operator<<(ostream& s, const Feature& feature) ;

	// Misc.
static bool	isHydrophobe(const Feature* feature) ;
void	getAtoms(vector< const Mol2Atom*>& atoms) const ;

	// Output
void	dump(ostream& output) const ;
void	outputMol2(ostream& output) const ;
void	outputMol2(const RigidTrans3& transformation, ostream& output) const ;
friend ostream&	operator<<(ostream& s, const Hydrophobe& hydrophobicPair) ;

	// Destructors
static float	HYDROPHOBE_SCORE_;
protected:
float	getScoreVirtual(const Feature* otherFeature) const;	// pure virtual
unsigned int	id;
vector< unsigned int>	rigidGroups;
Vector3	center_;
bool	isValidFeature_;
FEATURE_TYPE	type_;
float	weight_;
float	radiusForCenterFit_;
vector< const Mol2Atom*>	atoms_;

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Ancestors

Inheritance chain for Hydrophobe:

Feature

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Descendants

Class is not inherited by any others.

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