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 $\chi_1$ in degrees.


float chi2
 

Angle $\chi_2$ in degrees.


float chi3
 

Angle $\chi_3$ in degrees.


float chi4
 

Angle $\chi_4$ 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

Angle $\chi_1$ in degrees.

Definition at line 67 of file residueRotamerSet.h.

Angle $\chi_2$ in degrees.

Definition at line 70 of file residueRotamerSet.h.

Angle $\chi_3$ in degrees.

Definition at line 73 of file residueRotamerSet.h.

Angle $\chi_4$ in degrees.

Definition at line 76 of file residueRotamerSet.h.

Probability.

Definition at line 64 of file residueRotamerSet.h.


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