BALL  1.4.1
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BALL::MMFF94AtomTypeEquivalences Class Reference

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

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

Public Member Functions

 MMFF94AtomTypeEquivalences ()
 MMFF94AtomTypeEquivalences (const MMFF94AtomTypeEquivalences &to_copy)
 ~MMFF94AtomTypeEquivalences ()
void clear ()
 Clear method.
Index getEquivalence (Position original, Position number) const
- Public Member Functions inherited from BALL::MMFF94ParametersBase
 MMFF94ParametersBase ()
 Default constructor.
virtual ~MMFF94ParametersBase ()
 Destructor.
const MMFF94ParametersBaseoperator= (const MMFF94ParametersBase &)
 Assignment operator.
bool isInitialized ()
bool readParameters (Parameters &p, const String &section) throw (Exception::FileNotFound)
void setEquivalences (const MMFF94AtomTypeEquivalences &equi)

Protected Member Functions

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

Protected Attributes

vector< vector< Position > > equivalences_
vector< Stringnames_
vector< boolexists_
- Protected Attributes inherited from BALL::MMFF94ParametersBase
bool is_initialized_
Size number_expected_fields_
const MMFF94AtomTypeEquivalencesequiv_

Detailed Description

MMFF94 equivalences for atom types (see MMFFDEF.PAR)

Definition at line 86 of file MMFF94Parameters.h.

Constructor & Destructor Documentation

BALL::MMFF94AtomTypeEquivalences::MMFF94AtomTypeEquivalences ( )
BALL::MMFF94AtomTypeEquivalences::MMFF94AtomTypeEquivalences ( const MMFF94AtomTypeEquivalences to_copy)
BALL::MMFF94AtomTypeEquivalences::~MMFF94AtomTypeEquivalences ( )

Member Function Documentation

void BALL::MMFF94AtomTypeEquivalences::clear ( )
virtual

Clear method.

Reimplemented from BALL::MMFF94ParametersBase.

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

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 > > &  )
protectedvirtual

Reimplemented from BALL::MMFF94ParametersBase.

Member Data Documentation

vector<vector<Position> > BALL::MMFF94AtomTypeEquivalences::equivalences_
protected

Definition at line 113 of file MMFF94Parameters.h.

vector<bool> BALL::MMFF94AtomTypeEquivalences::exists_
protected

Definition at line 115 of file MMFF94Parameters.h.

vector<String> BALL::MMFF94AtomTypeEquivalences::names_
protected

Definition at line 114 of file MMFF94Parameters.h.