MMFF94VanDerWaalsParameterTable.hpp File Reference

Definition of class CDPL::ForceField::MMFF94VanDerWaalsParameterTable. More...

#include <iosfwd>
#include <cstddef>
#include <unordered_map>
#include <memory>
#include <functional>
#include <boost/iterator/transform_iterator.hpp>
#include "CDPL/ForceField/APIPrefix.hpp"
#include "CDPL/ForceField/MMFF94VanDerWaalsInteraction.hpp"

Go to the source code of this file.

Classes
class	CDPL::ForceField::MMFF94VanDerWaalsParameterTable
	Lookup table mapping numeric MMFF94 atom types to per-atom-type Van der Waals parameters (atomic polarizability, effective electron number, scaling factors A/G, and H-donor/-acceptor classification). More...
class	CDPL::ForceField::MMFF94VanDerWaalsParameterTable::Entry
	A single per-atom-type Van der Waals 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::MMFF94VanDerWaalsParameterTable.