MMFF94TorsionParameterTable.hpp File Reference

Definition of class CDPL::ForceField::MMFF94TorsionParameterTable. More...

#include <cstddef>
#include <cstdint>
#include <iosfwd>
#include <unordered_map>
#include <memory>
#include <functional>
#include <boost/iterator/transform_iterator.hpp>
#include "CDPL/ForceField/APIPrefix.hpp"

Go to the source code of this file.

Classes
class	CDPL::ForceField::MMFF94TorsionParameterTable
	Lookup table mapping (torsion type, terminal-atom-1 type, center-atom-1 type, center-atom-2 type, terminal-atom-2 type) quintuples to the three MMFF94 torsion-energy Fourier-series parameters (V1, V2, V3). More...
class	CDPL::ForceField::MMFF94TorsionParameterTable::Entry
	A single torsion parameter record. More...

Namespaces
	CDPL
	The namespace of the Chemical Data Processing Library.
	CDPL::ForceField
	Contains classes and functions related to molecular force fields.

Detailed Description

Definition of class CDPL::ForceField::MMFF94TorsionParameterTable.