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.

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.

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

ConformationType	Representation of the output conformation with cartesian coordinates.
CovalentStructure	Graph representing the covalent structure of a conformation.

Constructor & Destructor Documentation

T_Molecular_cartesian_coordinates()

template<class ConformationType, class CovalentStructure>

T_Molecular_cartesian_coordinates ( void )

inline

Builds an empty covalent structure.

Member Function Documentation

operator()()

template<class ConformationType, class CovalentStructure>

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.