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include
BALL
MOLMEC
COMMON
assignTypes.h
Go to the documentation of this file.
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// -*- Mode: C++; tab-width: 2; -*-
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// vi: set ts=2:
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//
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// $Id: assignTypes.h,v 1.16 2005/12/23 17:01:51 amoll Exp $
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//
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// Molecular Mechanics: atom type assignment
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#ifndef BALL_MOLMEC_COMMON_ASSIGNTYPES_H
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#define BALL_MOLMEC_COMMON_ASSIGNTYPES_H
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#ifndef BALL_CONCEPT_PROCESSOR_H
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# include <
BALL/CONCEPT/processor.h
>
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#endif
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#ifndef BALL_MOLMEC_PARAMETER_ATOMTYPES_H
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# include <
BALL/MOLMEC/PARAMETER/atomTypes.h
>
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#endif
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#include <vector>
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namespace
BALL
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{
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class
BALL_EXPORT
AssignBaseProcessor
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:
public
UnaryProcessor
<Atom>
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{
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public
:
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AssignBaseProcessor
();
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void
setMaximumUnassignedAtoms(
Size
nr);
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Size
getMaximumUnassignedAtoms()
const
;
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Size
getNumberOfUnassignedAtoms()
const
;
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HashSet<const Atom*>
& getUnassignedAtoms();
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protected
:
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//_ Atoms, for which the setup of the force field fails
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HashSet<const Atom*>
unassigned_atoms_
;
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//_ max number of unassigned atoms
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Size
max_number_unassigned_atoms_
;
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};
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class
BALL_EXPORT
AssignTypeProcessor
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:
public
AssignBaseProcessor
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{
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public
:
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AssignTypeProcessor
(
const
AtomTypes
& atom_types);
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virtual
Processor::Result
operator () (
Atom
& atom);
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protected
:
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AtomTypes
atom_types_
;
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};
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class
BALL_EXPORT
AssignTypeNameProcessor
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:
public
AssignBaseProcessor
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{
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public
:
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AssignTypeNameProcessor
(
const
String
& filename,
bool
overwrite =
false
);
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virtual
Processor::Result
operator () (
Atom
& atom);
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protected
:
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StringHashMap<String>
type_map_
;
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bool
overwrite_
;
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};
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}
// namespace BALL
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#endif // BALL_MOLMEC_COMMON_ASSIGNTYPES_H
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