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CCP4File.h
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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
//
#ifndef BALL_FORMAT_CCP4FILE_H
#define BALL_FORMAT_CCP4FILE_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
{
class BALL_EXPORT CCP4File
: public File
{
public:
CCP4File();
CCP4File(const String& name, File::OpenMode open_mode = std::ios::in);
virtual ~CCP4File();
virtual void clear();
bool operator == (const CCP4File& file) const;
virtual bool open(const String& name, File::OpenMode open_mode = std::ios::in);
virtual bool readHeader();
virtual bool readSymmetryRecords();
virtual bool read(RegularData3D& map);
virtual bool writeHeader();
virtual bool write(RegularData3D& map);
private:
const CCP4File& operator = (const CCP4File& file);
protected:
int readBinValueasInt_(char* header, Position pos);
float readBinValueasFloat_(char* header, Position pos);
bool swap_bytes_;
Distance offset_symops_;
Size col_axis_;
Size row_axis_;
Size sec_axis_;
Vector3 start_;
Vector3 extent_;
Vector3 sampling_rate_;
Vector3 cell_dimension_;
Angle alpha_, beta_, gamma_;
float mean_density_;
float deviation_sigma_;
Index space_group_;
Vector3 origin_, xaxis_, yaxis_, zaxis_;
};
} // namespace BALL
#endif // BALL_FORMAT_DCDFILE_H
BALL_EXPORT
#define BALL_EXPORT
Definition COMMON/global.h:50
BALL::CCP4File::yaxis_
Vector3 yaxis_
Definition CCP4File.h:148
BALL::CCP4File::row_axis_
Size row_axis_
Definition CCP4File.h:120
BALL::CCP4File::read
virtual bool read(RegularData3D &map)
BALL::CCP4File::cell_dimension_
Vector3 cell_dimension_
dimension of the crystal unit cell in Angstrom/sample
Definition CCP4File.h:133
BALL::CCP4File::gamma_
Angle gamma_
Definition CCP4File.h:136
BALL::CCP4File::sampling_rate_
Vector3 sampling_rate_
the sampling rates used for the map
Definition CCP4File.h:130
BALL::CCP4File::open
virtual bool open(const String &name, File::OpenMode open_mode=std::ios::in)
BALL::CCP4File::origin_
Vector3 origin_
geometry in cartesian coordinates
Definition CCP4File.h:148
BALL::CCP4File::writeHeader
virtual bool writeHeader()
BALL::CCP4File::offset_symops_
Distance offset_symops_
number of bytes used for storing symmetry operations
Definition CCP4File.h:116
BALL::CCP4File::xaxis_
Vector3 xaxis_
Definition CCP4File.h:148
BALL::CCP4File::start_
Vector3 start_
the start coordinates in grid coordinates, i.e. indices
Definition CCP4File.h:124
BALL::CCP4File::space_group_
Index space_group_
space group number
Definition CCP4File.h:145
BALL::CCP4File::col_axis_
Size col_axis_
how do columns, rows and sections correspond to specific axes: 0=x, 1=y, 2=z
Definition CCP4File.h:119
BALL::CCP4File::extent_
Vector3 extent_
the extent of the map
Definition CCP4File.h:127
BALL::CCP4File::readBinValueasFloat_
float readBinValueasFloat_(char *header, Position pos)
BALL::CCP4File::readHeader
virtual bool readHeader()
BALL::CCP4File::readSymmetryRecords
virtual bool readSymmetryRecords()
BALL::CCP4File::deviation_sigma_
float deviation_sigma_
rms deviation of whole map from mean density value
Definition CCP4File.h:142
BALL::CCP4File::swap_bytes_
bool swap_bytes_
flag indicating that we have to swap bytes when reading header values
Definition CCP4File.h:113
BALL::CCP4File::sec_axis_
Size sec_axis_
Definition CCP4File.h:121
BALL::CCP4File::zaxis_
Vector3 zaxis_
Definition CCP4File.h:148
BALL::CCP4File::beta_
Angle beta_
Definition CCP4File.h:136
BALL::CCP4File::readBinValueasInt_
int readBinValueasInt_(char *header, Position pos)
BALL::CCP4File::~CCP4File
virtual ~CCP4File()
Destructor.
BALL::CCP4File::clear
virtual void clear()
Clear method.
BALL::CCP4File::write
virtual bool write(RegularData3D &map)
BALL::CCP4File::CCP4File
CCP4File()
Default constructor.
BALL::CCP4File::alpha_
Angle alpha_
angles of the crystal unit cell
Definition CCP4File.h:136
BALL::CCP4File::mean_density_
float mean_density_
mean density value
Definition CCP4File.h:139
BALL::CCP4File::CCP4File
CCP4File(const String &name, File::OpenMode open_mode=std::ios::in)
BALL::File::File
File()
BALL::File::OpenMode
std::ios::openmode OpenMode
Definition file.h:165
BALL::String
Definition string.h:57
file.h
BALL
Definition constants.h:13
BALL::Size
BALL_SIZE_TYPE Size
Definition COMMON/global.h:114
BALL::RegularData3D
TRegularData3D< float > RegularData3D
Definition regularData3D.h:515
BALL::Position
BALL_SIZE_TYPE Position
Definition COMMON/global.h:140
BALL::Vector3
TVector3< float > Vector3
Definition vector3.h:1084
BALL::Angle
TAngle< float > Angle
Definition angle.h:697
BALL::Distance
BALL_INDEX_TYPE Distance
Definition COMMON/global.h:86
BALL::Index
BALL_INDEX_TYPE Index
Definition COMMON/global.h:105
regularData3D.h