ClashingDistances Class Reference

List of reference atom-atom distances to detect clashes between non-bonded atoms. More...

#include <filter_clashes.hh>

Public Member Functions
	ClashingDistances ()
void	SetClashingDistance (const String &ele1, const String &ele2, Real min_distance, Real tolerance)
std::pair< Real, Real >	GetClashingDistance (const String &ele1, const String &ele2) const
Real	GetAdjustedClashingDistance (const String &ele1, const String &ele2) const
Real	GetMaxAdjustedDistance () const
bool	IsEmpty () const
void	PrintAllDistances () const

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Detailed Description

List of reference atom-atom distances to detect clashes between non-bonded atoms.

Definition at line 174 of file filter_clashes.hh.

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Constructor & Destructor Documentation

ClashingDistances

(

)

[inline]

Default constructor (creates an empty list).

Definition at line 179 of file filter_clashes.hh.

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Member Function Documentation

Real GetAdjustedClashingDistance	(	const String &	ele1,
		const String &	ele2
	)			const

Recovers a reference distance already adjusted by the tolerance threshold from the list.

std::pair<Real,Real> GetClashingDistance	(	const String &	ele1,
		const String &	ele2
	)			const

Recovers a reference distance and a tolerance threshold (respectively) from the list.

Real GetMaxAdjustedDistance

(

)

const

Recovers the longest distance in the list, corrected by tolerance.

bool IsEmpty

(

)

const

Returns true if the list is empty (i.e. in an invalid, useless state).

void PrintAllDistances

(

)

const

Prints all distances in the list to standard output.

void SetClashingDistance	(	const String &	ele1,
		const String &	ele2,
		Real	min_distance,
		Real	tolerance
	)

Adds or replaces an entry.

Requires an atom-atom distance and a tolerance threshold

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

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