BALL  1.4.1
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Public Member Functions | Protected Member Functions | Protected Attributes
BALL::MMFF94AtomTypeEquivalences Class Reference

#include <BALL/MOLMEC/MMFF94/MMFF94Parameters.h>

Inheritance diagram for BALL::MMFF94AtomTypeEquivalences:
BALL::MMFF94ParametersBase

List of all members.

Public Member Functions

 MMFF94AtomTypeEquivalences ()
 MMFF94AtomTypeEquivalences (const MMFF94AtomTypeEquivalences &to_copy)
 ~MMFF94AtomTypeEquivalences ()
void clear ()
 Clear method.
Index getEquivalence (Position original, Position number) const

Protected Member Functions

virtual bool setup_ (const vector< vector< String > > &)

Protected Attributes

vector< vector< Position > > equivalences_
vector< Stringnames_
vector< boolexists_

Detailed Description

MMFF94 equivalences for atom types (see MMFFDEF.PAR)

Definition at line 86 of file MMFF94Parameters.h.


Constructor & Destructor Documentation


Member Function Documentation

Clear method.

Reimplemented from BALL::MMFF94ParametersBase.

Get an equivalence atom type for the given atom type.

Parameters:
numberbetween 1 and 4, 4 is the most general equivalence
Returns:
Index -1 if no equivalence found
virtual bool BALL::MMFF94AtomTypeEquivalences::setup_ ( const vector< vector< String > > &  ) [protected, virtual]

Reimplemented from BALL::MMFF94ParametersBase.


Member Data Documentation

Definition at line 113 of file MMFF94Parameters.h.

Definition at line 115 of file MMFF94Parameters.h.

Definition at line 114 of file MMFF94Parameters.h.

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