BALL  1.4.79
Public Member Functions | Protected Member Functions | Protected Attributes | List of all members
BALL::MMFF94AtomTypes Class Reference

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

Inheritance diagram for BALL::MMFF94AtomTypes:
BALL::MMFF94ParametersBase

Public Member Functions

 MMFF94AtomTypes ()
 
 MMFF94AtomTypes (const MMFF94AtomTypes &to_copy)
 
 ~MMFF94AtomTypes ()
 
const std::vector< MMFF94AtomType > & getAtomTypes () const
 
- Public Member Functions inherited from BALL::MMFF94ParametersBase
 MMFF94ParametersBase ()
 Default constructor. More...
 
virtual ~MMFF94ParametersBase ()
 Destructor. More...
 
const MMFF94ParametersBaseoperator= (const MMFF94ParametersBase &)
 Assignment operator. More...
 
virtual void clear ()
 Clear method. 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< MMFF94AtomTypedata_
 
- Protected Attributes inherited from BALL::MMFF94ParametersBase
bool is_initialized_
 
Size number_expected_fields_
 
const MMFF94AtomTypeEquivalencesequiv_
 

Detailed Description

MMFF94 parameters for atom types (see MMFFPROP.PAR)

Definition at line 158 of file MMFF94Parameters.h.

Constructor & Destructor Documentation

§ MMFF94AtomTypes() [1/2]

BALL::MMFF94AtomTypes::MMFF94AtomTypes ( )

§ MMFF94AtomTypes() [2/2]

BALL::MMFF94AtomTypes::MMFF94AtomTypes ( const MMFF94AtomTypes to_copy)

§ ~MMFF94AtomTypes()

BALL::MMFF94AtomTypes::~MMFF94AtomTypes ( )
inline

Definition at line 170 of file MMFF94Parameters.h.

Member Function Documentation

§ getAtomTypes()

const std::vector<MMFF94AtomType>& BALL::MMFF94AtomTypes::getAtomTypes ( ) const
inline

Definition at line 173 of file MMFF94Parameters.h.

§ setup_()

virtual bool BALL::MMFF94AtomTypes::setup_ ( const std::vector< std::vector< String > > &  )
protectedvirtual

Reimplemented from BALL::MMFF94ParametersBase.

Member Data Documentation

§ data_

std::vector<MMFF94AtomType> BALL::MMFF94AtomTypes::data_
protected

Definition at line 178 of file MMFF94Parameters.h.