MMFF94AtomTypeEquivalences Class Reference
[MMFF94 Force Field.]

MMFF94 equivalences for atom types (see MMFFDEF.PAR). More...

#include <MMFF94Parameters.h>

Inheritance diagram for MMFF94AtomTypeEquivalences:

List of all members.

Public Member Functions
	MMFF94AtomTypeEquivalences (const MMFF94AtomTypeEquivalences &to_copy)
void	clear () throw ()
	Clear method.
Index	getEquivalence (Position original, Position number) const
	Get an equivalence atom type for the given atom type.
Protected Member Functions
virtual bool	setup_ (const vector< vector< String > > &)
Protected Attributes
vector< vector< Position > >	equivalences_
vector< String >	names_
vector< bool >	exists_

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Detailed Description

MMFF94 equivalences for atom types (see MMFFDEF.PAR).

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Member Function Documentation

Index MMFF94AtomTypeEquivalences::getEquivalence (  Position  original, Position  number )  const

Get an equivalence atom type for the given atom type. Parameters: number  between 1 and 4, 4 is the most general equivalence Returns: Index -1 if no equivalence found