BALL  1.4.79
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Protected Attributes | List of all members

#include <BALL/MOLMEC/PARAMETER/atomTypes.h>

Inheritance diagram for BALL::AtomTypes:
BALL::ParameterSection

Public Member Functions

Constructors and Destructors
 AtomTypes ()
 
 AtomTypes (const AtomTypes &atom_types)
 
virtual ~AtomTypes ()
 
virtual bool extractSection (Parameters &parameters, const String &section_name="AtomTypes")
 
Atom::Type getType (const String &name) const
 
bool hasType (const String &name) const
 
String getTypeName (Atom::Type type) const
 
Size getNumberOfTypes () const
 
Assignment
virtual void clear ()
 
AtomTypesoperator= (const AtomTypes &atom_types)
 
Predicates
bool operator== (const AtomTypes &atom_types) const
 
- Public Member Functions inherited from BALL::ParameterSection
 ParameterSection ()
 
 ParameterSection (const ParameterSection &parameter_section)
 
virtual ~ParameterSection ()
 
bool extractSection (Parameters &parameters, const String &section_name)
 
const StringgetSectionName () const
 
const StringgetValue (const String &key, const String &variable) const
 
bool has (const String &key, const String &variable) const
 
bool has (const String &key) const
 
bool hasVariable (const String &variable) const
 
Position getColumnIndex (const String &variable) const
 
Size getNumberOfVariables () const
 
Size getNumberOfKeys () const
 
const StringgetValue (Position key_index, Position variable_index) const
 
const StringgetKey (Position key_index) const
 
const ParameterSectionoperator= (const ParameterSection &section)
 
virtual bool isValid () const
 
bool operator== (const ParameterSection &parameter_section) const
 

Protected Attributes

StringHashMap< Atom::Typetype_map_
 
vector< Stringnames_
 
- Protected Attributes inherited from BALL::ParameterSection
String section_name_
 
String format_line_
 
StringHashMap< Indexsection_entries_
 
StringHashMap< Indexvariable_names_
 
std::vector< Stringentries_
 
std::vector< Stringkeys_
 
Size number_of_variables_
 
std::vector< floatversion_
 
bool valid_
 

Additional Inherited Members

- Public Types inherited from BALL::ParameterSection
enum  { MAX_FIELDS = 20 }
 
- Public Attributes inherited from BALL::ParameterSection
Options options
 
- Static Public Attributes inherited from BALL::ParameterSection
static const String UNDEFINED
 

Detailed Description

Force Field Atom Type Class.

Molecular Mechanics Parameter: class describing the atom type section of a parameter file.

Definition at line 28 of file atomTypes.h.

Constructor & Destructor Documentation

BALL::AtomTypes::AtomTypes ( )

Default constructor.

BALL::AtomTypes::AtomTypes ( const AtomTypes atom_types)

Copy constructor.

virtual BALL::AtomTypes::~AtomTypes ( )
virtual

Destructor.

Member Function Documentation

virtual void BALL::AtomTypes::clear ( )
virtual

Clear method

Reimplemented from BALL::ParameterSection.

virtual bool BALL::AtomTypes::extractSection ( Parameters parameters,
const String section_name = "AtomTypes" 
)
virtual

Parameter extractionReads a parameter section from an INI file. This method reads the section given in section_name from ini_file, interprets (if given) a format line, reads the data from this section according to the format, and builds some datastructures for fast and easy acces this data.

Size BALL::AtomTypes::getNumberOfTypes ( ) const
Atom::Type BALL::AtomTypes::getType ( const String name) const

Returns the numeric type for a given string.

String BALL::AtomTypes::getTypeName ( Atom::Type  type) const

Returns the name for a given index

bool BALL::AtomTypes::hasType ( const String name) const

Queries whether a given atom type is defined

AtomTypes& BALL::AtomTypes::operator= ( const AtomTypes atom_types)

Assignment operator.

Parameters
atom_typesthe atom types object to be copied
bool BALL::AtomTypes::operator== ( const AtomTypes atom_types) const

Equality operator

Member Data Documentation

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

Definition at line 111 of file atomTypes.h.

StringHashMap<Atom::Type> BALL::AtomTypes::type_map_
protected

Definition at line 107 of file atomTypes.h.