Public Member Functions
	StereoChemicalAngleViolation ()
	StereoChemicalAngleViolation (const UniqueAtomIdentifier &atom1, const UniqueAtomIdentifier &atom2, const UniqueAtomIdentifier &atom3, Real mdl_value, std::pair< Real, Real > allowed_range)
UniqueAtomIdentifier	GetFirstAtom () const
UniqueAtomIdentifier	GetSecondAtom () const
UniqueAtomIdentifier	GetThirdAtom () const
Real	GetAngleWidth () const
std::pair< Real, Real >	GetAllowedRange () const

Detailed Description

Definition at line 99 of file filter_clashes.hh.

Constructor & Destructor Documentation

StereoChemicalAngleViolation ( )

inline

Definition at line 102 of file filter_clashes.hh.

StereoChemicalAngleViolation	(	const UniqueAtomIdentifier &	atom1,
		const UniqueAtomIdentifier &	atom2,
		const UniqueAtomIdentifier &	atom3,
		Real	mdl_value,
		std::pair< Real, Real >	allowed_range
	)

inline

Definition at line 104 of file filter_clashes.hh.

std::pair<Real,Real> GetAllowedRange ( ) const

inline

Definition at line 113 of file filter_clashes.hh.

Real GetAngleWidth ( ) const

inline

Definition at line 112 of file filter_clashes.hh.

UniqueAtomIdentifier GetFirstAtom ( ) const

inline

Definition at line 109 of file filter_clashes.hh.

UniqueAtomIdentifier GetSecondAtom ( ) const

inline

Definition at line 110 of file filter_clashes.hh.

UniqueAtomIdentifier GetThirdAtom ( ) const

inline

Definition at line 111 of file filter_clashes.hh.

The documentation for this class was generated from the following file: