OpenStructure
Public Member Functions
ClashingDistances Class Reference

#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()

ClashingDistances ( )
inline

Default constructor (creates an empty list)

Definition at line 179 of file filter_clashes.hh.

Member Function Documentation

◆ GetAdjustedClashingDistance()

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

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

◆ GetClashingDistance()

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

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

◆ GetMaxAdjustedDistance()

Real GetMaxAdjustedDistance ( ) const

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

◆ IsEmpty()

bool IsEmpty ( ) const

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

◆ PrintAllDistances()

void PrintAllDistances ( ) const

Prints all distances in the list to standard output.

◆ SetClashingDistance()

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


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