StereoChemicalParams Class Reference

List of stereo chemical parameters (Bonds and angles). More...

#include <filter_clashes.hh>

Public Member Functions

void SetParam (const String &param, const String &residue, Real value, Real st_dev)
std::pair< Real, RealGetParam (const String &element, const String &residue) const
bool ContainsParam (const String &param, const String &residue) const
bool IsEmpty () const
void PrintAllParameters () const

Detailed Description

List of stereo chemical parameters (Bonds and angles).

For each item (bond or angle in a specific residue), stores the mean and standard deviation

Definition at line 213 of file filter_clashes.hh.


Member Function Documentation

bool ContainsParam ( const String param,
const String residue 
) const

Checks if the list contains an entry for a specific stereo-chemical item (a bond or atom in a specific residue).

Item format: Bond: X-Y, Angle:X-Y-Z

std::pair<Real,Real> GetParam ( const String element,
const String residue 
) const

Recovers mean and standard deviation (respectively) of a stereoā»chemical item (bond or angle) from the list.

Item format: Bond: X-Y, Angle:X-Y-Z

bool IsEmpty (  )  const

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

Item format: Bond: X-Y, Angle:X-Y-Z

void PrintAllParameters (  )  const

Prints all distances in the list to standard output.

void SetParam ( const String param,
const String residue,
Real  value,
Real  st_dev 
)

Adds or replaces an entry.


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