StereoChemicalAngleViolation Class Reference

#include <filter_clashes.hh>

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() [1/2]

StereoChemicalAngleViolation ( )

inline

Definition at line 102 of file filter_clashes.hh.

StereoChemicalAngleViolation() [2/2]

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.

Member Function Documentation

GetAllowedRange()

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

inline

Definition at line 113 of file filter_clashes.hh.

GetAngleWidth()

Real GetAngleWidth ( ) const

inline

Definition at line 112 of file filter_clashes.hh.

GetFirstAtom()

UniqueAtomIdentifier GetFirstAtom ( ) const

inline

Definition at line 109 of file filter_clashes.hh.

GetSecondAtom()

UniqueAtomIdentifier GetSecondAtom ( ) const

inline

Definition at line 110 of file filter_clashes.hh.

GetThirdAtom()

UniqueAtomIdentifier GetThirdAtom ( ) const

inline

Definition at line 111 of file filter_clashes.hh.

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

• build-dev-doc/stage/include/ost/mol/alg/filter_clashes.hh