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MOPACOutputFile.h
Go to the documentation of this file.
// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
#ifndef BALL_FORMAT_MOPACOUTPUTFILE_H
#define BALL_FORMAT_MOPACOUTPUTFILE_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 MOPACOutputFile
: public GenericMolFile
{
public:
MOPACOutputFile();
MOPACOutputFile(const String& filename,
File::OpenMode open_mode = std::ios::in);
virtual ~MOPACOutputFile();
// TODO
// virtual bool write(const Molecule& molecule);
// TODO
// virtual bool write(const System& system);
virtual Molecule* read();
virtual bool read(System& system);
virtual void clear();
protected:
void addAtom_(const String& line, Molecule* mol);
std::vector<Atom*> atoms_;
std::map<String, Size> type_counts_;
};
}
#endif // BALL_FORMAT_MOPACOUTPUTFILE_H
global.h
BALL_EXPORT
#define BALL_EXPORT
Definition COMMON/global.h:50
atomContainer.h
BALL::File::OpenMode
std::ios::openmode OpenMode
Definition file.h:165
BALL::GenericMolFile::GenericMolFile
GenericMolFile()
BALL::MOPACOutputFile::atoms_
std::vector< Atom * > atoms_
Definition MOPACOutputFile.h:87
BALL::MOPACOutputFile::MOPACOutputFile
MOPACOutputFile()
BALL::MOPACOutputFile::read
virtual bool read(System &system)
BALL::MOPACOutputFile::MOPACOutputFile
MOPACOutputFile(const String &filename, File::OpenMode open_mode=std::ios::in)
BALL::MOPACOutputFile::type_counts_
std::map< String, Size > type_counts_
Definition MOPACOutputFile.h:88
BALL::MOPACOutputFile::addAtom_
void addAtom_(const String &line, Molecule *mol)
BALL::MOPACOutputFile::~MOPACOutputFile
virtual ~MOPACOutputFile()
BALL::MOPACOutputFile::clear
virtual void clear()
BALL::MOPACOutputFile::read
virtual Molecule * read()
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