BALL  1.4.79
Public Member Functions | Protected Member Functions | Protected Attributes | List of all members
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. More...
 
Index getEquivalence (Position original, Position number) const
 
- Public Member Functions inherited from BALL::MMFF94ParametersBase
 MMFF94ParametersBase ()
 Default constructor. More...
 
virtual ~MMFF94ParametersBase ()
 Destructor. More...
 
const MMFF94ParametersBaseoperator= (const MMFF94ParametersBase &)
 Assignment operator. More...
 
bool isInitialized ()
 
bool readParameters (Parameters &p, const String &section) throw (Exception::FileNotFound)
 
void setEquivalences (const MMFF94AtomTypeEquivalences &equi)
 

Protected Member Functions

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

Protected Attributes

std::vector< std::vector< Position > > equivalences_
 
std::vector< Stringnames_
 
std::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 84 of file MMFF94Parameters.h.

Constructor & Destructor Documentation

◆ MMFF94AtomTypeEquivalences() [1/2]

BALL::MMFF94AtomTypeEquivalences::MMFF94AtomTypeEquivalences ( )

◆ MMFF94AtomTypeEquivalences() [2/2]

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

◆ ~MMFF94AtomTypeEquivalences()

BALL::MMFF94AtomTypeEquivalences::~MMFF94AtomTypeEquivalences ( )

Member Function Documentation

◆ clear()

void BALL::MMFF94AtomTypeEquivalences::clear ( )
virtual

Clear method.

Reimplemented from BALL::MMFF94ParametersBase.

◆ getEquivalence()

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

◆ setup_()

virtual bool BALL::MMFF94AtomTypeEquivalences::setup_ ( const std::vector< std::vector< String > > &  )
protectedvirtual

Reimplemented from BALL::MMFF94ParametersBase.

Member Data Documentation

◆ equivalences_

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

Definition at line 111 of file MMFF94Parameters.h.

◆ exists_

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

Definition at line 113 of file MMFF94Parameters.h.

◆ names_

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

Definition at line 112 of file MMFF94Parameters.h.