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MOPACInputFile.h
Go to the documentation of this file.
// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
#ifndef BALL_FORMAT_MOPACINPUTFILE_H
#define BALL_FORMAT_MOPACINPUTFILE_H
#ifndef BALL_COMMON_GLOBAL_H
# include <BALL/COMMON/global.h>
#endif
#ifndef BALL_FORMAT_GENERICMOLFILE_H
# include <BALL/FORMAT/genericMolFile.h>
#endif
#ifndef BALL_KERNEL_ATOMCONTAINER_H
# include <BALL/KERNEL/atomContainer.h>
#endif
#ifndef BALL_DATATYPE_STRING_H
# include <BALL/DATATYPE/string.h>
#endif
namespace BALL
{
class BALL_EXPORT MOPACInputFile
: public GenericMolFile
{
public:
MOPACInputFile();
MOPACInputFile(const String& filename,
File::OpenMode open_mode = std::ios::in);
virtual ~MOPACInputFile();
virtual bool write(const Molecule& molecule);
virtual bool write(const System& system);
// TODO:
// virtual Molecule* read();
// TODO:
// virtual bool read(System& system);
protected:
void writeHeader_(const AtomContainer& ac);
void writeAtoms_(const AtomContainer& ac);
String default_mopac_keywords_;
};
}
#endif // BALL_FORMAT_MOPACINPUTFILE_H
global.h
BALL_EXPORT
#define BALL_EXPORT
Definition COMMON/global.h:50
atomContainer.h
BALL::AtomContainer
Definition atomContainer.h:32
BALL::File::OpenMode
std::ios::openmode OpenMode
Definition file.h:165
BALL::GenericMolFile::GenericMolFile
GenericMolFile()
BALL::MOPACInputFile::writeAtoms_
void writeAtoms_(const AtomContainer &ac)
BALL::MOPACInputFile::default_mopac_keywords_
String default_mopac_keywords_
Definition MOPACInputFile.h:99
BALL::MOPACInputFile::write
virtual bool write(const Molecule &molecule)
BALL::MOPACInputFile::MOPACInputFile
MOPACInputFile()
BALL::MOPACInputFile::MOPACInputFile
MOPACInputFile(const String &filename, File::OpenMode open_mode=std::ios::in)
BALL::MOPACInputFile::~MOPACInputFile
virtual ~MOPACInputFile()
BALL::MOPACInputFile::writeHeader_
void writeHeader_(const AtomContainer &ac)
BALL::MOPACInputFile::write
virtual bool write(const System &system)
BALL::Molecule
Definition molecule.h:31
BALL::String
Definition string.h:57
BALL::System
Definition KERNEL/system.h:40
genericMolFile.h
BALL
Definition constants.h:13
string.h