Charge

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KEYWORD

AUTHORS

CHANGES LOG

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Class Summary

class Charge
: public Feature
{

public:
enum	CHARGE_TYPE ;

	// Constructors
	Charge(const unsigned int id, const Mol2Atom& atom, CHARGE_TYPE chargeType) ;

	// Inspectors
CHARGE_TYPE	getType() const ;

	// Misc.
bool	canBeMatched(const RigidTrans3& transformation, const Feature* otherFeature) const;
void	getAtoms(vector< const Mol2Atom*>& atoms) const ;
static bool	isCharge(const Feature* feature) ;
static bool	isChargeOfGivenType(const Feature* feature, CHARGE_TYPE chargeType) ;
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 Charge& charge) ;

	// Destructors
	~Charge();
static float	CHARGE_SCORE_;
protected:
float	getScoreVirtual(const Feature* otherFeature) const;
void	outputMol2(ostream& output, const Vector3& center) const;

}; // Charge

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KEYWORD

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AUTHORS

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

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CHANGES LOG

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GOALS

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USAGE

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enum CHARGE_TYPE ;

  enum CHARGE_TYPE {CATION = 0, ANION = 1, NEUTRAL = 2};

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Charge(const unsigned int id, const Mol2Atom& atom, CHARGE_TYPE chargeType) ;

  Charge(const unsigned int id, const Mol2Atom& atom, CHARGE_TYPE chargeType) ;

Function is currently defined inline.

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CHARGE_TYPE getType() const ;

  CHARGE_TYPE getType() const                       
;

Function is currently defined inline.

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

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

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

Return the Charged atom

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

Function is currently defined inline.

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bool isCharge(const Feature* feature) ;

  static bool isCharge(const Feature* feature)                                                                                             
;

Function is currently defined inline.

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bool isChargeOfGivenType(const Feature* feature, CHARGE_TYPE chargeType) ;

Return true if the given feature is a Charge of the given type

  static bool isChargeOfGivenType(const Feature* feature, CHARGE_TYPE chargeType)                                                                                                                                                  
;

Function is currently defined inline.

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

Return true if the the given feature is a Charge and the centers and charges of the two HBs 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 Charge& charge) ;

  friend ostream& operator<<(ostream& s, const Charge& charge)                                                                        
;

Function is currently defined inline.

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~Charge();

  ~Charge();

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float getScoreVirtual(const Feature* otherFeature) const;

  float getScoreVirtual(const Feature* otherFeature) const;

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void outputMol2(ostream& output, const Vector3& center) const;

  void outputMol2(ostream& output, const Vector3& center) const;

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float CHARGE_SCORE_;

  static float CHARGE_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) ;
enum	CHARGE_TYPE ;

	// Inspectors
CHARGE_TYPE	getType() const ;

	// Misc.
void	getAtoms(vector< const Mol2Atom*>& atoms) const ;
static bool	isCharge(const Feature* feature) ;
static bool	isChargeOfGivenType(const Feature* feature, CHARGE_TYPE chargeType) ;

	// 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 Charge& charge) ;

	// Destructors
static float	CHARGE_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_;
void	outputMol2(ostream& output, const Vector3& center) const;

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Ancestors

Inheritance chain for Charge:

Feature

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Descendants

Class is not inherited by any others.

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