MMFF94PartialBondChargeIncrementTable.hpp File Reference

Definition of class CDPL::ForceField::MMFF94PartialBondChargeIncrementTable. More...

#include <iosfwd>
#include <cstddef>
#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::MMFF94PartialBondChargeIncrementTable
	Lookup table mapping numeric MMFF94 atom types to per-atom partial bond charge increments and formal-charge adjustment factors used by the MMFF94 charge model. More...
class	CDPL::ForceField::MMFF94PartialBondChargeIncrementTable::Entry
	A single partial-bond-charge-increment 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::MMFF94PartialBondChargeIncrementTable.