/usr/include/BALL/FORMAT/MOPACOutputFile.h is in libball1.4-dev 1.4.3~beta1-4.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 | // -*- 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
{
/**
* MOPAC output file class.
* This class enables BALL to read and write MOPAC output files.
* \ingroup StructureFormats
*/
class BALL_EXPORT MOPACOutputFile
: public GenericMolFile
{
public:
/** @name Constructors and Destructors
*/
//@{
/** Default constructor
*/
MOPACOutputFile();
/** Detailed constructor
* @throw Exception::FileNotFound if the file could not be opened
*/
MOPACOutputFile(const String& filename,
File::OpenMode open_mode = std::ios::in);
/** Destructor
*/
virtual ~MOPACOutputFile();
/** @name Reading and Writing of Kernel Datastructures
*/
//@{
// TODO
/** Write a molecule to a MOPAC output file.
*
* @throw File::CannotWrite if writing to the file failed
*/
// virtual bool write(const Molecule& molecule);
// TODO
/** Write a system to a MOPAC output file.
*
* @throw File::CannotWrite if writing to the file failed
*/
// virtual bool write(const System& system);
/** Read a molecule from the MOPACOutputFile file
* @throw Exception::ParseError if a syntax error was encountered
*/
virtual Molecule* read();
/** @copydoc GenericMolFile(System& system)
*/
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
|