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

Detailed Description

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

Definition at line 28 of file filter_clashes.hh.

Constructor & Destructor Documentation

ClashingDistances ( )

inline

Default constructor (creates an empty list)

Definition at line 33 of file filter_clashes.hh.

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.

Adds or replaces an entry.

Requires an atom-atom distance and a tolerance threshold

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