MMFF94DefaultStretchBendParameterTable.hpp File Reference

Definition of class CDPL::ForceField::MMFF94DefaultStretchBendParameterTable. 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::MMFF94DefaultStretchBendParameterTable
	Lookup table mapping (terminal-atom-1 PTE row, center-atom PTE row, terminal-atom-2 PTE row) triples to fallback MMFF94 stretch-bend coupling force constants used when no atom-type-specific entry is available. More...
class	CDPL::ForceField::MMFF94DefaultStretchBendParameterTable::Entry
	A single PTE-row-based default stretch-bend 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::MMFF94DefaultStretchBendParameterTable.