DGCoordinatesGenerator.hpp File Reference

Implementation of a distance geometry based coordinates generator. More...

#include <cstddef>
#include <vector>
#include <algorithm>
#include <cmath>
#include <boost/random/mersenne_twister.hpp>
#include <boost/random/uniform_real.hpp>
#include <boost/random/uniform_int.hpp>
#include "CDPL/Base/Exceptions.hpp"

Go to the source code of this file.

Classes
class	CDPL::Util::DGCoordinatesGeneratorBase< Dim, T, Derived >
	Serves as foundation for subclasses that perform coordinates generation based on distance-geometry. More...
class	CDPL::Util::DGCoordinatesGeneratorBase< Dim, T, Derived >::DistanceConstraint
	A constraint that pins the distance between two points to the interval [lb, ub]. More...
class	CDPL::Util::DGCoordinatesGenerator< Dim, T >
	Generic distance-geometry implementation for the generation of coordinates that fulfill user-provided distance constraints. More...
class	CDPL::Util::DGCoordinatesGenerator< 3, T >
	Specialized distance-geometry implementation for the generation of 3D coordinates that fulfill user-provided distance and volume constraints. More...
class	CDPL::Util::DGCoordinatesGenerator< 3, T >::VolumeConstraint
	A constraint that pins the signed tetrahedral volume spanned by four points to the interval [lb, ub]. More...

Namespaces
	CDPL
	The namespace of the Chemical Data Processing Library.
	CDPL::Util
	Contains general purpose algorithms, containers, functors and other classes.

Typedefs
typedef DGCoordinatesGenerator< 3, double >	CDPL::Util::DG3DCoordinatesGenerator
	Convenience alias for the 3D coordinates generator with double-precision values. More...

Detailed Description

Implementation of a distance geometry based coordinates generator.