BALL
1.4.1
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#include <BALL/MOLMEC/PARAMETER/atomTypes.h>
Public Member Functions | |
Constructors and Destructors | |
AtomTypes () | |
AtomTypes (const AtomTypes &atom_types) | |
virtual | ~AtomTypes () |
virtual bool | extractSection (Parameters ¶meters, const String §ion_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 () |
AtomTypes & | operator= (const AtomTypes &atom_types) |
Predicates | |
bool | operator== (const AtomTypes &atom_types) const |
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ParameterSection () | |
ParameterSection (const ParameterSection ¶meter_section) | |
virtual | ~ParameterSection () |
const String & | getSectionName () const |
const String & | getValue (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 String & | getValue (Position key_index, Position variable_index) const |
const String & | getKey (Position key_index) const |
const ParameterSection & | operator= (const ParameterSection §ion) |
virtual bool | isValid () const |
bool | operator== (const ParameterSection ¶meter_section) const |
Protected Attributes | |
StringHashMap< Atom::Type > | type_map_ |
vector< String > | names_ |
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String | section_name_ |
String | format_line_ |
StringHashMap< Index > | section_entries_ |
StringHashMap< Index > | variable_names_ |
std::vector< String > | entries_ |
std::vector< String > | keys_ |
Size | number_of_variables_ |
std::vector< float > | version_ |
bool | valid_ |
Additional Inherited Members | |
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enum | { MAX_FIELDS = 20 } |
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Options | options |
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static const String | UNDEFINED |
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.
BALL::AtomTypes::AtomTypes | ( | ) |
Default constructor.
BALL::AtomTypes::AtomTypes | ( | const AtomTypes & | atom_types | ) |
Copy constructor.
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virtual |
Destructor.
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virtual |
Clear method
Reimplemented from BALL::ParameterSection.
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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.
Reimplemented from BALL::ParameterSection.
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
Queries whether a given atom type is defined
Assignment operator.
atom_types | the atom types object to be copied |
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protected |
Definition at line 111 of file atomTypes.h.
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protected |
Definition at line 107 of file atomTypes.h.