TorsionPotential Class Reference

Torsion potential. More...

#include <torsion_potential.hh>

Public Types
typedef MultiClassifier< float, int, Real, Real, Real, Real, Real, Real >	TorsionEnergies
Public Member Functions
Real	GetTotalEnergy (mol::EntityHandle entity)
Real	GetTotalEnergy (mol::EntityView view)
int	GetEnergyCounts () const
void	SaveToFile (const String &path)
template<typename DS >
void	Serialize (DS &ds)
Static Public Member Functions
static TorsionPotentialPtr	Create (TorsionStatisticsPtr statistics, const TorsionPotentialOpts &opts, bool calculate_average_energy_flag)
static TorsionPotentialPtr	LoadFromFile (const String &path)

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Detailed Description

Torsion potential.

The torsion potential class is parametrisable by TorsionPotentialOpts.

Definition at line 70 of file torsion_potential.hh.

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Member Typedef Documentation

typedef MultiClassifier<float, int, Real, Real, Real, Real, Real, Real> TorsionEnergies

Meaning of parameters: AA before AA center AA after, phi torsion angle, psi torsion angle

Definition at line 107 of file torsion_potential.hh.

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Member Function Documentation

static TorsionPotentialPtr Create	(	TorsionStatisticsPtr	statistics,
		const TorsionPotentialOpts &	opts,
		bool	calculate_average_energy_flag
	)			[static]

create new torsion potential with the given torsion statistics and options If the flag ist set the average energy per is calculated and shown on stdout. May be used to correct compositional bias in scoring functions (e.g. Pro and Gly have on average lower torsion energies).

int GetEnergyCounts

(

)

const

retrieve total number of energy local (i.e. valid residues)

Real GetTotalEnergy

(

mol::EntityView

view

)

Calculate energy for entity view. Only residues in the view are considered.

Real GetTotalEnergy

(

mol::EntityHandle

entity

)

Calculate energy for entity.

static TorsionPotentialPtr LoadFromFile

(

const String &

path

)

[static]

Load potential from file.

void SaveToFile

(

const String &

path

)

save torsion potential

The output is in a non-portable binary form.

void Serialize

(

DS &

ds

)

[inline]

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

• stage/include/ost/qa/torsion_potential.hh