BALL
1.5.0
include
BALL
FORMAT
MOPACInputFile.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_MOPACINPUTFILE_H
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#define BALL_FORMAT_MOPACINPUTFILE_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
MOPACInputFile
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:
public
GenericMolFile
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{
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public
:
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MOPACInputFile
();
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MOPACInputFile
(
const
String
& filename,
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File::OpenMode
open_mode = std::ios::in);
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virtual
~MOPACInputFile
();
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virtual
bool
write
(
const
Molecule
& molecule);
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virtual
bool
write
(
const
System
& system);
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// TODO:
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// virtual Molecule* read();
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// TODO:
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// virtual bool read(System& system);
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protected
:
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void
writeHeader_
(
const
AtomContainer
& ac);
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void
writeAtoms_
(
const
AtomContainer
& ac);
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String
default_mopac_keywords_
;
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};
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}
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#endif // BALL_FORMAT_MOPACINPUTFILE_H
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BALL_EXPORT
#define BALL_EXPORT
Definition:
COMMON/global.h:50
global.h
BALL::MOPACInputFile::write
virtual bool write(const Molecule &molecule)
BALL::MOPACInputFile::MOPACInputFile
MOPACInputFile()
BALL::AtomContainer
Definition:
atomContainer.h:32
BALL::Molecule
Definition:
molecule.h:31
BALL::System
Definition:
KERNEL/system.h:40
BALL::MOPACInputFile::MOPACInputFile
MOPACInputFile(const String &filename, File::OpenMode open_mode=std::ios::in)
BALL::GenericMolFile
Definition:
genericMolFile.h:58
BALL::String
Definition:
string.h:57
BALL
Definition:
constants.h:13
BALL::MOPACInputFile::writeAtoms_
void writeAtoms_(const AtomContainer &ac)
BALL::File::OpenMode
std::ios::openmode OpenMode
Definition:
file.h:165
BALL::MOPACInputFile::default_mopac_keywords_
String default_mopac_keywords_
Definition:
MOPACInputFile.h:99
string.h
BALL::MOPACInputFile
Definition:
MOPACInputFile.h:33
BALL::MOPACInputFile::write
virtual bool write(const System &system)
atomContainer.h
genericMolFile.h
BALL::MOPACInputFile::writeHeader_
void writeHeader_(const AtomContainer &ac)
BALL::MOPACInputFile::~MOPACInputFile
virtual ~MOPACInputFile()
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