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.

---

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).

Definition at line 41 of file residueRotamerSet.h.

---

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
	)

---

Member Data Documentation

float BALL::Rotamer::chi1

Angle in degrees.

Definition at line 67 of file residueRotamerSet.h.

float BALL::Rotamer::chi2

Angle in degrees.

Definition at line 70 of file residueRotamerSet.h.

float BALL::Rotamer::chi3

Angle in degrees.

Definition at line 73 of file residueRotamerSet.h.

float BALL::Rotamer::chi4

Angle in degrees.

Definition at line 76 of file residueRotamerSet.h.

float BALL::Rotamer::P

Probability.

Definition at line 64 of file residueRotamerSet.h.