BALL::Rotamer Class Reference
[Rotamers]

#include <BALL/STRUCTURE/residueRotamerSet.h>

List of all members.

Public Member Functions
Constructors
	Rotamer ()
	Default constructor.
	Rotamer (const Rotamer &rotamer)
	Copy constructor.
	Rotamer (float new_P, float new_chi1, float new_chi2=0.0, float new_chi3=0.0, float new_chi4=0.0)
Public Attributes
Attributes.
float	P
	Probability.
float	chi1
	Angle in degrees.
float	chi2
	Angle in degrees.
float	chi3
	Angle in degrees.
float	chi4
	Angle in degrees.

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Detailed Description

Rotamer class.

This class is used to describe rotamers, i.e. rotational conformers, of amino acid side chains. These rotamers correspond to different low-energy conformations. Rotamers can also be used to store and retrieve specific conformations of a side chain. In principle, a rotamer object is just a list containing the side chain torsion angles (up to four) and the probability of that rotamer (useful only in the context of rotamer libraries).

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Constructor & Destructor Documentation

BALL::Rotamer::Rotamer

(

)

Default constructor.

BALL::Rotamer::Rotamer

(

const Rotamer &

rotamer

)

Copy constructor.

BALL::Rotamer::Rotamer	(	float	new_P,
		float	new_chi1,
		float	new_chi2 = 0.0,
		float	new_chi3 = 0.0,
		float	new_chi4 = 0.0
	)

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Member Data Documentation

float BALL::Rotamer::chi1

Angle in degrees.

float BALL::Rotamer::chi2

Angle in degrees.

float BALL::Rotamer::chi3

Angle in degrees.

float BALL::Rotamer::chi4

Angle in degrees.

float BALL::Rotamer::P

Probability.

Referenced by BALL::ResidueRotamerSet::RotamerProbabilityGreaterThan_::operator()().