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assignTypes.h
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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
// $Id: assignTypes.h,v 1.16 2005/12/23 17:01:51 amoll Exp $
//
// Molecular Mechanics: atom type assignment
#ifndef BALL_MOLMEC_COMMON_ASSIGNTYPES_H
#define BALL_MOLMEC_COMMON_ASSIGNTYPES_H
#ifndef BALL_CONCEPT_PROCESSOR_H
# include <BALL/CONCEPT/processor.h>
#endif
#ifndef BALL_MOLMEC_PARAMETER_ATOMTYPES_H
# include <BALL/MOLMEC/PARAMETER/atomTypes.h>
#endif
#include <vector>
namespace BALL
{
class BALL_EXPORT AssignBaseProcessor
: public UnaryProcessor<Atom>
{
public:
AssignBaseProcessor();
void setMaximumUnassignedAtoms(Size nr);
Size getMaximumUnassignedAtoms() const;
Size getNumberOfUnassignedAtoms() const;
HashSet<const Atom*>& getUnassignedAtoms();
protected:
//_ Atoms, for which the setup of the force field fails
HashSet<const Atom*> unassigned_atoms_;
//_ max number of unassigned atoms
Size max_number_unassigned_atoms_;
};
class BALL_EXPORT AssignTypeProcessor
: public AssignBaseProcessor
{
public:
AssignTypeProcessor(const AtomTypes& atom_types);
virtual Processor::Result operator () (Atom& atom);
protected:
AtomTypes atom_types_;
};
class BALL_EXPORT AssignTypeNameProcessor
: public AssignBaseProcessor
{
public:
AssignTypeNameProcessor(const String& filename, bool overwrite = false);
virtual Processor::Result operator () (Atom& atom);
protected:
StringHashMap<String> type_map_;
bool overwrite_;
};
} // namespace BALL
#endif // BALL_MOLMEC_COMMON_ASSIGNTYPES_H
BALL_EXPORT
#define BALL_EXPORT
Definition COMMON/global.h:50
atomTypes.h
BALL::AssignBaseProcessor::unassigned_atoms_
HashSet< const Atom * > unassigned_atoms_
Definition assignTypes.h:53
BALL::AssignBaseProcessor::max_number_unassigned_atoms_
Size max_number_unassigned_atoms_
Definition assignTypes.h:56
BALL::AssignBaseProcessor::getUnassignedAtoms
HashSet< const Atom * > & getUnassignedAtoms()
Get the atoms, for which the force field setup failed.
BALL::AssignBaseProcessor::AssignBaseProcessor
AssignBaseProcessor()
BALL::AssignBaseProcessor::getMaximumUnassignedAtoms
Size getMaximumUnassignedAtoms() const
BALL::AssignBaseProcessor::setMaximumUnassignedAtoms
void setMaximumUnassignedAtoms(Size nr)
BALL::AssignBaseProcessor::getNumberOfUnassignedAtoms
Size getNumberOfUnassignedAtoms() const
Get the number of atoms, for which the force field setup failed.
BALL::AssignTypeNameProcessor::AssignTypeNameProcessor
AssignTypeNameProcessor(const String &filename, bool overwrite=false)
BALL::AssignTypeNameProcessor::overwrite_
bool overwrite_
Definition assignTypes.h:125
BALL::AssignTypeNameProcessor::type_map_
StringHashMap< String > type_map_
Definition assignTypes.h:123
BALL::AssignTypeProcessor::atom_types_
AtomTypes atom_types_
Definition assignTypes.h:89
BALL::AssignTypeProcessor::AssignTypeProcessor
AssignTypeProcessor(const AtomTypes &atom_types)
BALL::AtomTypes
Definition atomTypes.h:30
BALL::Atom
Definition atom.h:90
BALL::HashSet
Definition hashSet.h:46
BALL::Processor::Result
int Result
Definition processor.h:36
BALL::StringHashMap
Definition stringHashMap.h:42
BALL::String
Definition string.h:57
BALL::UnaryProcessor< Atom >::UnaryProcessor
UnaryProcessor()
Definition processor.h:69
BALL
Definition constants.h:13
BALL::Size
BALL_SIZE_TYPE Size
Definition COMMON/global.h:114
processor.h