AllAtomPotential Class Reference

#include <all_atom_potential.hh>

Public Types
typedef MultiClassifier< float, int, int, float >	AllAtomEnergies

Public Member Functions
void	SaveToFile (const String &filename)
float	GetTotalEnergy (mol::EntityView view)
float	GetEnergy (atom::ChemType type_a, atom::ChemType type_b, float distance)
float	GetTotalEnergy (mol::EntityView view, mol::EntityView target_view)
int	GetEnergyCounts () const
void	SetSequenceSeparation (int seq_sep)
const AllAtomPotentialOpts &	GetOptions () const
template<typename DS >
void	Serialize (DS &ds)
void	Fill (const InteractionStatisticsPtr &stats)

Static Public Member Functions
static AllAtomPotentialPtr	Create (const InteractionStatisticsPtr &s, const AllAtomPotentialOpts &o)
static AllAtomPotentialPtr	LoadFromFile (const String &filename)

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Detailed Description

Definition at line 63 of file all_atom_potential.hh.

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Member Typedef Documentation

typedef MultiClassifier<float, int, int, float> AllAtomEnergies

parameters: atom type one, atom type two, distance

Definition at line 105 of file all_atom_potential.hh.

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Member Function Documentation

static AllAtomPotentialPtr Create ( const InteractionStatisticsPtr &  s, const AllAtomPotentialOpts &  o  )

static

calculate new statistical potential from the given statistics and options

void Fill

(

const InteractionStatisticsPtr &

stats

)

float GetEnergy ( atom::ChemType  type_a, atom::ChemType  type_b, float  distance  )

inline

extract energy of a specific interaction (for plotting pseudo Lennard-Jones potential).

Definition at line 81 of file all_atom_potential.hh.

int GetEnergyCounts ( ) const

inline

retrieve total number of interactions (for normalisation)

Definition at line 93 of file all_atom_potential.hh.

const AllAtomPotentialOpts& GetOptions ( ) const

inline

Definition at line 98 of file all_atom_potential.hh.

float GetTotalEnergy

(

mol::EntityView

view

)

calculate all-atom interaction score for whole entity

float GetTotalEnergy	(	mol::EntityView	view,
		mol::EntityView	target_view
	)

calculate all-atom interaction between two entities. Two entities need to be provided: the atoms for which the energy should be derived and the atoms with respect to which the energy should be calculted.

static AllAtomPotentialPtr LoadFromFile ( const String &  filename )

static

load interaction potential from file

void SaveToFile

(

const String &

filename

)

save interaction potential to file

void Serialize

(

DS &

ds

)

void SetSequenceSeparation

(

int

seq_sep

)

set different seqeunce separation than used for training

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

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