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, RealGetClashingDistance (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 174 of file filter_clashes.hh.


Constructor & Destructor Documentation

ClashingDistances (  )  [inline]

Default constructor (creates an empty list).

Definition at line 179 of file filter_clashes.hh.


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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