BALL
1.5.0
include
BALL
FORMAT
MOPACOutputFile.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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#ifndef BALL_FORMAT_MOPACOUTPUTFILE_H
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#define BALL_FORMAT_MOPACOUTPUTFILE_H
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#ifndef BALL_COMMON_GLOBAL_H
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# include <
BALL/COMMON/global.h
>
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#endif
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#ifndef BALL_FORMAT_GENERICMOLFILE_H
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# include <
BALL/FORMAT/genericMolFile.h
>
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#endif
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#ifndef BALL_KERNEL_ATOMCONTAINER_H
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# include <
BALL/KERNEL/atomContainer.h
>
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#endif
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#ifndef BALL_DATATYPE_STRING_H
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# include <
BALL/DATATYPE/string.h
>
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#endif
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namespace
BALL
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{
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class
BALL_EXPORT
MOPACOutputFile
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:
public
GenericMolFile
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{
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public
:
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MOPACOutputFile
();
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MOPACOutputFile
(
const
String
& filename,
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File::OpenMode
open_mode = std::ios::in);
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virtual
~
MOPACOutputFile
();
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// TODO
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// virtual bool write(const Molecule& molecule);
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// TODO
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// virtual bool write(const System& system);
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virtual
Molecule
* read();
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virtual
bool
read(
System
& system);
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virtual
void
clear();
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protected
:
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void
addAtom_(
const
String
& line,
Molecule
* mol);
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std::vector<Atom*>
atoms_
;
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std::map<String, Size>
type_counts_
;
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};
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}
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#endif // BALL_FORMAT_MOPACOUTPUTFILE_H
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BALL::Molecule
Definition:
molecule.h:29
BALL::System
Definition:
KERNEL/system.h:38
BALL::GenericMolFile
Definition:
genericMolFile.h:56
BALL::MOPACOutputFile
Definition:
MOPACOutputFile.h:31
BALL::String
Definition:
string.h:56
BALL
Definition:
constants.h:12
BALL::File::OpenMode
std::ios::openmode OpenMode
Definition:
file.h:165
BALL::MOPACOutputFile::type_counts_
std::map< String, Size > type_counts_
Definition:
MOPACOutputFile.h:88
global.h
string.h
atomContainer.h
BALL_EXPORT
#define BALL_EXPORT
Definition:
COMMON/global.h:50
BALL::MOPACOutputFile::atoms_
std::vector< Atom * > atoms_
Definition:
MOPACOutputFile.h:87
genericMolFile.h
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