TorsionPotential Class Reference

#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
Real	GetTorsionEnergy (AminoAcid central_aa, Real prev_phi, Real prev_psi, Real central_phi, Real central_psi, Real next_phi, Real next_psi) 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)

---

Detailed Description

Torsion potential.

The torsion potential class is parametrisable by TorsionPotentialOpts.

Definition at line 71 of file torsion_potential.hh.

---

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 121 of file torsion_potential.hh.

---

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 GetTorsionEnergy ( AminoAcid  central_aa, Real  prev_phi, Real  prev_psi, Real  central_phi, Real  central_psi, Real  next_phi, Real  next_psi  ) const

inline

Definition at line 97 of file torsion_potential.hh.

Real GetTotalEnergy

(

mol::EntityHandle

entity

)

Calculate energy for entity.

Real GetTotalEnergy

(

mol::EntityView

view

)

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

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

)

---

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

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