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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
{
/// Only used for deriving interface
class BALL_EXPORT AssignBaseProcessor
: public UnaryProcessor<Atom>
{
public:
///
AssignBaseProcessor();
/** Set the number of atoms, for which the setup of the forcefield can
fail, until the setup() methods aborts and return false.
By default, there is no limit set.
*/
void setMaximumUnassignedAtoms(Size nr);
/** Get the number of atoms, for which the setup of the forcefield can
fail, until the setup() methods aborts and return false.
*/
Size getMaximumUnassignedAtoms() const;
/// Get the number of atoms, for which the force field setup failed.
Size getNumberOfUnassignedAtoms() const;
/// Get the atoms, for which the force field setup failed.
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_;
};
/** Type assignment processor.
\ingroup MolmecCommon
*/
class BALL_EXPORT AssignTypeProcessor
: public AssignBaseProcessor
{
public:
/** @name Constructors and Destructors
*/
//@{
/**
*/
AssignTypeProcessor(const AtomTypes& atom_types);
//@}
/** @name Processor related methods
*/
//@{
/**
*/
virtual Processor::Result operator () (Atom& atom);
//@}
protected:
AtomTypes atom_types_;
};
/** Assign type names to atoms.
\ingroup MolmecCommon
*/
class BALL_EXPORT AssignTypeNameProcessor
: public AssignBaseProcessor
{
public:
/** @name Constructors and Destructors
*/
//@{
/**
*/
AssignTypeNameProcessor(const String& filename, bool overwrite = false);
//@}
/** @name Processor related methods
*/
//@{
/**
*/
virtual Processor::Result operator () (Atom& atom);
//@}
protected:
StringHashMap<String> type_map_;
bool overwrite_;
};
} // namespace BALL
#endif // BALL_MOLMEC_COMMON_ASSIGNTYPES_H
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