Structural Bioinformatics Library
Template C++ / Python API for developping structural bioinformatics applications.
T_Molecular_cartesian_coordinates< ConformationType, CovalentStructure > Class Template Reference

Computes the cartesian coordinates from the internal coordinates and the covalent structure of a molecular conformation. More...

#include <Molecular_cartesian_coordinates.hpp>

Constructors

 T_Molecular_cartesian_coordinates (void)
 Builds an empty covalent structure. More...
 

Functor

template<class DistanceMap , class BondAngleMap , class DihedralAngleMap >
ConformationType operator() (const CovalentStructure &S, const DistanceMap &distances, const BondAngleMap &bond_angles, const DihedralAngleMap &dihedral_angles)
 Builds a conformation with cartesian coordinates from the input internal coordinates. More...
 

Detailed Description

template<class ConformationType, class CovalentStructure>
class SBL::CSB::T_Molecular_cartesian_coordinates< ConformationType, CovalentStructure >

Computes the cartesian coordinates from the internal coordinates and the covalent structure of a molecular conformation.

Computes the cartesian coordinates from the internal coordinates and the covalent structure of a molecular conformation.

Template Parameters
ConformationTypeRepresentation of the output conformation with cartesian coordinates.
CovalentStructureGraph representing the covalent structure of a conformation.

Constructor & Destructor Documentation

◆ T_Molecular_cartesian_coordinates()

Builds an empty covalent structure.

Member Function Documentation

◆ operator()()

ConformationType operator() ( const CovalentStructure &  S,
const DistanceMap &  distances,
const BondAngleMap &  bond_angles,
const DihedralAngleMap &  dihedral_angles 
)

Builds a conformation with cartesian coordinates from the input internal coordinates.