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, Real >	GetParam (const String &element, const String &residue) const
bool	ContainsParam (const String &param, const String &residue) const
bool	IsEmpty () const
void	PrintAllParameters () const

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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.

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

• stage/include/ost/mol/alg/filter_clashes.hh