InteractionStatistics Class Reference

#include <interaction_statistics.hh>

Inherits ost::mol::EntityVisitor.

Public Member Functions
	InteractionStatistics (Real lower_cutoff, Real upper_cutoff, Real bucket_size, int sequence_sep)
void	Extract (mol::EntityView a, mol::EntityView b)
void	SaveToFile (const String &file_name) const
Real	GetDistanceBucketSize () const
int	GetSequenceSeparation () const
Real	GetUpperCutoff () const
Real	GetLowerCutoff () const
uint64_t	GetCount (Real distance) const
uint64_t	GetCount (atom::ChemType a, atom::ChemType b, Real distance) const
uint64_t	GetCount (atom::ChemType a, atom::ChemType b, int distance_bin) const
uint64_t	GetCount (atom::ChemType a, atom::ChemType b) const
void	Set (atom::ChemType a, atom::ChemType b, int distance_bin, int counts)
void	RepairCbetaStatistics ()
template<typename DS >
void	Serialize (DS &ds)
virtual bool	VisitResidue (const mol::ResidueHandle &r)
virtual bool	VisitAtom (const mol::AtomHandle &a)
bool	isCbetaStaistics ()
Static Public Member Functions
static InteractionStatisticsPtr	LoadFromFile (const String &file_name)

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Detailed Description

Definition at line 43 of file interaction_statistics.hh.

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Constructor & Destructor Documentation

InteractionStatistics	(	Real	lower_cutoff,
		Real	upper_cutoff,
		Real	bucket_size,
		int	sequence_sep
	)

construct new interaction statistics.

Parameters:

	lower_cutoff	only interaction parters that are further apart than this cutoff are taken into account.
	upper_cutoff	only interaction partners below the cutoff are taken into account
	bucket_size	size of distance bins in Angstroem.
	sequence_sep	residues that are closer than sequence_sep in sequence are not considered.

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Member Function Documentation

void Extract	(	mol::EntityView	a,
		mol::EntityView	b
	)

Extract the interaction potential from the given entity view.

uint64_t GetCount	(	atom::ChemType	a,
		atom::ChemType	b
	)			const

get number of atoms at given distance by taking their type into account.

uint64_t GetCount	(	atom::ChemType	a,
		atom::ChemType	b,
		int	distance_bin
	)			const

get number of atoms in given distance-bin by taking their type into account.

uint64_t GetCount	(	atom::ChemType	a,
		atom::ChemType	b,
		Real	distance
	)			const

get number of atoms at given distance by taking their type into account.

uint64_t GetCount

(

Real

distance

)

const

Get number of atoms at the given distance regardless of their atom type.

Real GetDistanceBucketSize

(

)

const

Get distance bucket size.

Real GetLowerCutoff

(

)

const

int GetSequenceSeparation

(

)

const

Real GetUpperCutoff

(

)

const

bool isCbetaStaistics

(

)

[inline]

Definition at line 114 of file interaction_statistics.hh.

static InteractionStatisticsPtr LoadFromFile

(

const String &

file_name

)

[static]

load interaction statistics from file

void RepairCbetaStatistics

(

)

for Cbeta potentials: in the initial selection Cbetas are counted and, if a residue has no Cbeta, the Calpha is taken instead. Afterwards the statistics needs to be corrected: Calpha counts are Cbeta counts ...

void SaveToFile

(

const String &

file_name

)

const

void Serialize

(

DS &

ds

)

[inline]

void Set	(	atom::ChemType	a,
		atom::ChemType	b,
		int	distance_bin,
		int	counts
	)

get number of atoms at given distance by taking their type into account.

virtual bool VisitAtom

(

const mol::AtomHandle &

a

)

[virtual]

Atom callback.

Reimplemented from EntityVisitor.

virtual bool VisitResidue

(

const mol::ResidueHandle &

r

)

[virtual]

Residue callback.

Reimplemented from EntityVisitor.

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

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