PackingPotential Class Reference

packing (solvent accessibility) potential More...

#include <packing_potential.hh>

Public Types

typedef MultiClassifier< float,
int, int > PackingEnergies

Public Member Functions

PackingPotential ()

void SaveToFile (const String &filename)

Real GetTotalEnergy (const mol::EntityView &view, const mol::EntityViewList &views)

int GetEnergyCounts ()

template<typename DS >

void Serialize (DS &ds)

virtual bool VisitAtom (const mol::AtomHandle &atom)

Static Public Member Functions

static PackingPotentialPtr Create (const PackingStatisticsPtr &stat, const PackingPotentialOpts &opts, bool calculate_average_energy_flag=0)

static PackingPotentialPtr LoadFromFile (const String &filename)

Detailed Description

packing (solvent accessibility) potential

Not thread safe

Definition at line 64 of file packing_potential.hh.

Member Typedef Documentation

typedef MultiClassifier<float, int, int> PackingEnergies

Definition at line 66 of file packing_potential.hh.

Constructor & Destructor Documentation

PackingPotential ( )

Member Function Documentation

static PackingPotentialPtr Create	(	const PackingStatisticsPtr &	stat,
		const PackingPotentialOpts &	opts,
		bool	calculate_average_energy_flag = `0`
	)			`[static]`

create new solvation potential with the given solvation 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 ( )

Real GetTotalEnergy	(	const mol::EntityView &	view,
		const mol::EntityViewList &	views
	)

extract packing statistics of entity view.

See documentation for PackingStatistics::Extract()

static PackingPotentialPtr LoadFromFile ( const String & filename ) [static]

void SaveToFile ( const String & filename )

void Serialize ( DS & ds ) [inline]

virtual bool VisitAtom ( const mol::AtomHandle & a ) [virtual]

Atom callback.

Reimplemented from EntityVisitor.

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

stage/include/ost/qa/packing_potential.hh


Public Types
typedef MultiClassifier< float, int, int >	PackingEnergies
Public Member Functions
	PackingPotential ()
void	SaveToFile (const String &filename)
Real	GetTotalEnergy (const mol::EntityView &view, const mol::EntityViewList &views)
int	GetEnergyCounts ()
template<typename DS >
void	Serialize (DS &ds)
virtual bool	VisitAtom (const mol::AtomHandle &atom)
Static Public Member Functions
static PackingPotentialPtr	Create (const PackingStatisticsPtr &stat, const PackingPotentialOpts &opts, bool calculate_average_energy_flag=0)
static PackingPotentialPtr	LoadFromFile (const String &filename)