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atomTypes.h
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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
#ifndef BALL_MOLMEC_PARAMETER_ATOMTYPES_H
#define BALL_MOLMEC_PARAMETER_ATOMTYPES_H
#ifndef BALL_FORMAT_PARAMETERSECTION_H
# include <BALL/FORMAT/parameterSection.h>
#endif
#ifndef BALL_KERNEL_ATOM_H
# include <BALL/KERNEL/atom.h>
#endif
#define BALL_ATOM_WILDCARD_NAME "*"
#define BALL_ATOM_UNKNOWN_NAME "?"
namespace BALL
{
class ForceFieldParameters;
class BALL_EXPORT AtomTypes
: public ParameterSection
{
public:
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 ;
virtual void clear() ;
AtomTypes& operator = (const AtomTypes& atom_types) ;
bool operator == (const AtomTypes& atom_types) const ;
protected:
/*_ Contains the numeric types for each atom type string.
*/
StringHashMap<Atom::Type> type_map_;
/*_ Contains the symbolic names of the atom types.
*/
vector<String> names_;
};
} // namespace BALL
#endif // BALL_MOLMEC_PARAMETER_ATOMTYPES_H
BALL_EXPORT
#define BALL_EXPORT
Definition COMMON/global.h:50
atom.h
BALL::AtomTypes::~AtomTypes
virtual ~AtomTypes()
BALL::AtomTypes::getType
Atom::Type getType(const String &name) const
BALL::AtomTypes::AtomTypes
AtomTypes(const AtomTypes &atom_types)
BALL::AtomTypes::extractSection
virtual bool extractSection(Parameters &parameters, const String &section_name="AtomTypes")
BALL::AtomTypes::getTypeName
String getTypeName(Atom::Type type) const
BALL::AtomTypes::AtomTypes
AtomTypes()
BALL::AtomTypes::type_map_
StringHashMap< Atom::Type > type_map_
Definition atomTypes.h:107
BALL::AtomTypes::names_
vector< String > names_
Definition atomTypes.h:111
BALL::AtomTypes::clear
virtual void clear()
BALL::AtomTypes::hasType
bool hasType(const String &name) const
BALL::AtomTypes::getNumberOfTypes
Size getNumberOfTypes() const
BALL::Atom::Type
short Type
Definition atom.h:103
BALL::ParameterSection::ParameterSection
ParameterSection()
BALL::Parameters
Definition parameters.h:25
BALL::StringHashMap
Definition stringHashMap.h:42
BALL::String
Definition string.h:57
BALL
Definition constants.h:13
BALL::Size
BALL_SIZE_TYPE Size
Definition COMMON/global.h:114
parameterSection.h