PhiPsiOmegaChi1PreAngle Class Reference

class manages the angle qualities and the energy, tortion potential. More...

Inheritance diagram for PhiPsiOmegaChi1PreAngle:

Collaboration diagram for PhiPsiOmegaChi1PreAngle:

Public Member Functions
virtual long double	calculateEnergy (Spacer &sp)
virtual long double	calculateEnergy (Spacer &sp, unsigned int index1, unsigned int index2)
virtual long double	calculateEnergy (AminoAcid &aa)
virtual double	calculateMaxEnergy (Spacer &sp)
virtual double	calculateMaxEnergy (unsigned int amino)
virtual double	calculateMinEnergy (Spacer &sp)
virtual double	calculateMinEnergy (unsigned int amino)

Protected Member Functions
virtual void	pResetData ()
virtual int	sGetPropChiBin (double p)

Detailed Description

class manages the angle qualities and the energy, tortion potential.

This class implements a simple torsion potential based on the statistical preference of aminoacid for phi, psi, chi1, omega, prephi and pre psi angles.

Member Function Documentation

long double calculateEnergy ( Spacer &  sp )

virtual

Calculates energy

Parameters

spacer

reference

Returns

long double

Implements TorsionPotential.

long double calculateEnergy ( Spacer &  sp, unsigned int  index1, unsigned int  index2  )

virtual

calculates energy

Parameters

spacer

reference ,unsigned int

Implements TorsionPotential.

long double calculateEnergy ( AminoAcid &  aa )

virtual

calculates energy

Parameters

amino

acid reference

Returns

long double

Implements TorsionPotential.

double calculateMaxEnergy ( Spacer &  sp )

virtualinherited

Calculates the maximum energy for the amino acids in the spacer

Parameters

spacer

reference(Spacer&)

Returns

the corresponding value( double)

double calculateMaxEnergy ( unsigned int  amino )

virtualinherited

Calculates the maximum energy for an amino acid

Parameters

index

of the amino acid, consider the enum list(unsigned int)

Returns

the corresponding value( double)

double calculateMinEnergy ( Spacer &  sp )

virtualinherited

Calculates the minimum energy for the amino acids in the spacer

Parameters

spacer

reference(Spacer&)

Returns

the corresponding value( double)

double calculateMinEnergy ( unsigned int  amino )

virtualinherited

Calculates the minimum energy for an amino acid

Parameters

index

of the amino acid, consider the enum list(unsigned int)

Returns

the corresponding value( double)

void pResetData ( )

protectedvirtual

resets the data

Parameters

none

Implements TorsionPotential.

int sGetPropChiBin ( double  p )

protectedvirtual

Identify the correct chi

Parameters

double

Returns

int

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

• Energy/Sources/TorsionPotential/PhiPsiOmegaChi1PreAngle.h
• Energy/Sources/TorsionPotential/PhiPsiOmegaChi1PreAngle.cc