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antechamberFile.h
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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
#ifndef BALL_FORMAT_ANTECHAMBERFILE_H
#define BALL_FORMAT_ANTECHAMBERFILE_H
#ifndef BALL_FORMAT_GENERICMOLFILE_H
# include <BALL/FORMAT/genericMolFile.h>
#endif
namespace BALL
{
class Atom;
class AtomContainer;
class System;
class BALL_EXPORT AntechamberFile
: public GenericMolFile
{
public:
AntechamberFile();
AntechamberFile(const String& filename, File::OpenMode open_mode = std::ios::in);
virtual ~AntechamberFile();
virtual bool write(const AtomContainer& ac);
virtual bool write(const System& system);
virtual bool read(System& system);
virtual Molecule* read();
virtual bool write(const Molecule& molecule);
protected:
void ac_split_(const String& line, std::vector<String>& split);
};
}
#endif
BALL_EXPORT
#define BALL_EXPORT
Definition COMMON/global.h:50
BALL::AntechamberFile::AntechamberFile
AntechamberFile(const String &filename, File::OpenMode open_mode=std::ios::in)
BALL::AntechamberFile::~AntechamberFile
virtual ~AntechamberFile()
Destructor.
BALL::AntechamberFile::read
virtual Molecule * read()
BALL::AntechamberFile::write
virtual bool write(const AtomContainer &ac)
BALL::AntechamberFile::read
virtual bool read(System &system)
BALL::AntechamberFile::ac_split_
void ac_split_(const String &line, std::vector< String > &split)
BALL::AntechamberFile::AntechamberFile
AntechamberFile()
BALL::AntechamberFile::write
virtual bool write(const System &system)
BALL::AntechamberFile::write
virtual bool write(const Molecule &molecule)
BALL::AtomContainer
Definition atomContainer.h:32
BALL::Atom
Definition atom.h:90
BALL::File::OpenMode
std::ios::openmode OpenMode
Definition file.h:165
BALL::GenericMolFile::GenericMolFile
GenericMolFile()
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