Structural Bioinformatics Library
Template C++ / Python API for developping structural bioinformatics applications.
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T_Molecular_interfaces_module_statistics< MolecularStructureClassifier > Class Template Reference
Reference Manuals » Molecular_interfaces

Application's module_statistics for building the alpha-complex of a molecular model.. More...

#include <Molecular_interfaces_module_statistics.hpp>

Statistics

template<class InputIterator >
unsigned get_number_of_buried_particles (const Alpha_complex &A, InputIterator begin, InputIterator end) const
 Compute the number of buried particles of thealpha-complex in the range [begin, end). More...
 
template<class InputIterator >
double compute_area (const Alpha_complex &A, InputIterator begin, InputIterator end, typename Partner_labels_traits::Label label) const
 Compute the area of the Voronoi interface defined by the range of contacts in [begin, end). More...
 
template<class InputIterator >
double compute_perimeter (const Alpha_complex &A, InputIterator begin, InputIterator end) const
 Compute the perimeter of the Voronoi interface defined by the interface boundaries in [begin, end). More...
 
template<class Contact3 >
double compute_curvature (const typename Partner_labels_traits::Label label, const Contact3 &v_edge, const Alpha_complex &A, const Partner_labels_forest &partners_forest) const
 Compute the curvature of two Voronoi faces incident to an input Voronoi edge. More...
 
template<class InputIterator , class OutputIterator >
OutputIterator compute_curvatures (const typename Partner_labels_traits::Label label, InputIterator begin, InputIterator end, const Alpha_complex &A, bool is_signed, OutputIterator out) const
 Compute the curvatures of the interface define by the input range of Voronoi edges, seen from the input label side. More...
 
template<class InputIterator >
double compute_mean_signed_curvature (const typename Partner_labels_traits::Label label, InputIterator begin, InputIterator end, const Alpha_complex &A) const
 Compute the mean curvature of the interface define by the input range of Voronoi edges, seen from the input label side. More...
 
template<class InputIterator >
double compute_mean_unsigned_curvature (const typename Partner_labels_traits::Label label, InputIterator begin, InputIterator end, const Alpha_complex &A) const
 Compute the mean curvature of the interface define by the input range of Voronoi edges, seen from the input label side. More...
 

Output

template<class Interface , class InputIterator , class Archive >
void dump_mean_curvatures_per_cc (const Interface &interface, InputIterator begin, InputIterator end, const Alpha_complex &A, Archive &ar, const std::string &tag) const
 
template<class Interface , class Archive >
void dump_mean_curvatures (const Interface &interface, const Alpha_complex &A, Archive &ar) const
 
template<class InputIterator , class Archive >
void dump_areas (const Alpha_complex &A, InputIterator begin, InputIterator end, typename Partner_labels_traits::Label label, Archive &ar) const
 Serialize in an archive the area of the Voronoi interface defined by contacts in [begin, end). More...
 
template<class InputIterator , class Archive >
void dump_perimeters (const Alpha_complex &A, InputIterator begin, InputIterator end, Archive &ar) const
 Serialize in an archive the perimeter of the Voronoi interface defined by the interface boundaries in [begin, end). More...
 

Detailed Description

template<class MolecularStructureClassifier>
class SBL::Modules::T_Molecular_interfaces_module_statistics< MolecularStructureClassifier >

Application's module_statistics for building the alpha-complex of a molecular model..

Member Function Documentation

◆ compute_area()

double compute_area ( const Alpha_complex &  A,
InputIterator  begin,
InputIterator  end,
typename Partner_labels_traits::Label  label 
) const
inline

Compute the area of the Voronoi interface defined by the range of contacts in [begin, end).

◆ compute_curvature()

double compute_curvature ( const typename Partner_labels_traits::Label  label,
const Contact3 &  v_edge,
const Alpha_complex &  A,
const Partner_labels_forest &  partners_forest 
) const
inline

Compute the curvature of two Voronoi faces incident to an input Voronoi edge.

The two Voronoi faces are determined by the two first, and two last particles representing the Voronoi edge. The orientation of the Delauny edges dual of the Voronoi faces is determined such that the source is the particle having the input label.

◆ compute_curvatures()

OutputIterator compute_curvatures ( const typename Partner_labels_traits::Label  label,
InputIterator  begin,
InputIterator  end,
const Alpha_complex &  A,
bool  is_signed,
OutputIterator  out 
) const
inline

Compute the curvatures of the interface define by the input range of Voronoi edges, seen from the input label side.

◆ compute_mean_signed_curvature()

double compute_mean_signed_curvature ( const typename Partner_labels_traits::Label  label,
InputIterator  begin,
InputIterator  end,
const Alpha_complex &  A 
) const
inline

Compute the mean curvature of the interface define by the input range of Voronoi edges, seen from the input label side.

◆ compute_mean_unsigned_curvature()

double compute_mean_unsigned_curvature ( const typename Partner_labels_traits::Label  label,
InputIterator  begin,
InputIterator  end,
const Alpha_complex &  A 
) const
inline

Compute the mean curvature of the interface define by the input range of Voronoi edges, seen from the input label side.

◆ compute_perimeter()

double compute_perimeter ( const Alpha_complex &  A,
InputIterator  begin,
InputIterator  end 
) const
inline

Compute the perimeter of the Voronoi interface defined by the interface boundaries in [begin, end).

◆ dump_areas()

void dump_areas ( const Alpha_complex &  A,
InputIterator  begin,
InputIterator  end,
typename Partner_labels_traits::Label  label,
Archive &  ar 
) const
inline

Serialize in an archive the area of the Voronoi interface defined by contacts in [begin, end).

◆ dump_perimeters()

void dump_perimeters ( const Alpha_complex &  A,
InputIterator  begin,
InputIterator  end,
Archive &  ar 
) const
inline

Serialize in an archive the perimeter of the Voronoi interface defined by the interface boundaries in [begin, end).

◆ get_number_of_buried_particles()

unsigned get_number_of_buried_particles ( const Alpha_complex &  A,
InputIterator  begin,
InputIterator  end 
) const
inline

Compute the number of buried particles of thealpha-complex in the range [begin, end).