OpenStructure
Public Member Functions
StereoChemicalParams Class Reference

#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

◆ ContainsParam()

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

◆ GetParam()

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

◆ IsEmpty()

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

◆ PrintAllParameters()

void PrintAllParameters ( ) const

Prints all distances in the list to standard output.

◆ SetParam()

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

Adds or replaces an entry.


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