StereoChemicalBondViolation Class Reference

#include <filter_clashes.hh>

Public Member Functions
	StereoChemicalBondViolation ()
	StereoChemicalBondViolation (const UniqueAtomIdentifier &atom1, const UniqueAtomIdentifier &atom2, Real mdl_value, std::pair< Real, Real > allowed_range)
UniqueAtomIdentifier	GetFirstAtom () const
UniqueAtomIdentifier	GetSecondAtom () const
Real	GetBondLength () const
std::pair< Real, Real >	GetAllowedRange () const

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Detailed Description

Definition at line 79 of file filter_clashes.hh.

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Constructor & Destructor Documentation

StereoChemicalBondViolation

(

)

[inline]

Definition at line 82 of file filter_clashes.hh.

StereoChemicalBondViolation	(	const UniqueAtomIdentifier &	atom1,
		const UniqueAtomIdentifier &	atom2,
		Real	mdl_value,
		std::pair< Real, Real >	allowed_range
	)			[inline]

Definition at line 84 of file filter_clashes.hh.

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Member Function Documentation

std::pair<Real,Real> GetAllowedRange

(

)

const [inline]

Definition at line 91 of file filter_clashes.hh.

Real GetBondLength

(

)

const [inline]

Definition at line 90 of file filter_clashes.hh.

UniqueAtomIdentifier GetFirstAtom

(

)

const [inline]

Definition at line 88 of file filter_clashes.hh.

UniqueAtomIdentifier GetSecondAtom

(

)

const [inline]

Definition at line 89 of file filter_clashes.hh.

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

• stage/include/ost/mol/alg/filter_clashes.hh