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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
#ifndef BALL_FORMAT_DSN6FILE_H
#define BALL_FORMAT_DSN6FILE_H
#ifndef BALL_SYSTEM_FILE_H
# include <BALL/SYSTEM/file.h>
#endif
#ifndef BALL_DATATYPE_REGULARDATA3D_H
# include <BALL/DATATYPE/regularData3D.h>
#endif
namespace BALL
{
/** DSN6 density map file format. This class enables BALL to read and
write DSN6 - type binary electron density maps as used by FRODO and
O.
\ingroup Format
*/
class BALL_EXPORT DSN6File
: public File
{
public:
/** @name Constructors and Destructor
*/
//@{
/// Default constructor
DSN6File();
/// Detailed constructor
DSN6File(const String& name, File::OpenMode open_mode = std::ios::in);
/// Destructor
virtual ~DSN6File();
//@}
/** @name Assignment
*/
//@{
/// Clear method
virtual void clear();
//@}
/** @name Predicates
*/
//@{
/// Equality operator
bool operator == (const DSN6File& file) const;
///
bool isSwappingBytes() const;
//@}
/// @name Public methods for file handling
//@{
/** open a DSN6File
* @throw Exception::FileNotFound if the file could not be opened
*/
virtual bool open(const String& name, File::OpenMode open_mode = std::ios::in);
/** Read the header of an existing file.
Return true if the header could be read successfully, false ow.
*/
virtual bool readHeader();
/** Read the file into a RegularData3D field. **/
virtual bool read(RegularData3D& map);
/** Write a header
Return true if the header could be written successfully, false ow.
*/
virtual bool writeHeader();
//@}
/** @name Accessors
*/
//@{
//@}
private:
const DSN6File& operator = (const DSN6File& file);
protected:
short int readHeaderValue_(char* header, Position pos);
void convertBrick_(char* brick);
/// a flag indicating that we have to swap bytes when reading header values
bool swap_bytes_;
/// the start coordinates in grid coordinates, i.e. indices
Vector3 start_;
/// the extent of the map
Vector3 extent_;
/// the sampling rates used for the map
Vector3 sampling_rate_;
/// dimension of the crystal unit cell in Angstrom/sample
Vector3 crystal_dimension_;
/// angles of the crystal unit cell
Angle alpha_, beta_, gamma_;
/// scaling factor for the cell geometry
float cell_scaling_;
/// conversion factors for the density map
float prod_;
float plus_;
/// geometry in cartesian coordinates
Vector3 origin_, xaxis_, yaxis_, zaxis_;
};
} // namespace BALL
#endif // BALL_FORMAT_DCDFILE_H
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