gemmi::XdsAscii Struct Reference

#include <xds_ascii.hpp>

Classes
struct	Iset
struct	Refl

Public Member Functions
Iset &	find_or_add_iset (int id)
template<typename Stream >
void	read_stream (Stream &&stream, const std::string &source)
template<typename T >
void	read_input (T &&input)
void	gather_iset_statistics ()
double	rot_angle (const Refl &refl) const
Vec3	get_rotation_axis () const
Vec3	get_s0_direction () const
bool	has_cell_axes () const
Mat33	calculate_conversion_from_cambridge () const
	Return transition matrix from "Cambridge" frame to XDS frame.
Mat33	get_orientation () const
void	apply_polarization_correction (double p, Vec3 normal)
void	eliminate_overloads (double overload)
void	eliminate_batchmin (int batchmin)

Static Public Member Functions
static Vec3	get_normalized (const double(&arr)[3], const char *name)

Public Attributes
std::string	source_path
int	read_columns = 0
int	spacegroup_number = 0
UnitCell	unit_cell
Mat33	cell_axes {0.}
double	wavelength = 0.
double	incident_beam_dir [3] = {0., 0., 0.}
double	oscillation_range = 0.
double	rotation_axis [3] = {0., 0., 0.}
double	starting_angle = 0.
double	reflecting_range_esd = 0.
int	starting_frame = 1
int	nx = 0
int	ny = 0
double	qx = 0.
double	qy = 0.
double	orgx = 0.
double	orgy = 0.
double	detector_distance = 0.
std::string	generated_by
std::string	version_str
std::vector< Iset >	isets
std::vector< Refl >	data

Detailed Description

Definition at line 26 of file xds_ascii.hpp.

Member Function Documentation

find_or_add_iset()

Iset & gemmi::XdsAscii::find_or_add_iset ( int  id )

inline

Definition at line 80 of file xds_ascii.hpp.

read_stream()

template<typename Stream >

void gemmi::XdsAscii::read_stream	(	Stream &&	stream,
		const std::string &	source
	)

Definition at line 229 of file xds_ascii.hpp.

read_input()

template<typename T >

void gemmi::XdsAscii::read_input ( T &&  input )

inline

Definition at line 91 of file xds_ascii.hpp.

gather_iset_statistics()

void gemmi::XdsAscii::gather_iset_statistics ( )

inline

Definition at line 102 of file xds_ascii.hpp.

rot_angle()

double gemmi::XdsAscii::rot_angle ( const Refl &  refl ) const

inline

Definition at line 125 of file xds_ascii.hpp.

get_normalized()

static Vec3 gemmi::XdsAscii::get_normalized ( const double(&)  arr[3], const char *  name  )

inlinestatic

Definition at line 130 of file xds_ascii.hpp.

get_rotation_axis()

Vec3 gemmi::XdsAscii::get_rotation_axis ( ) const

inline

Definition at line 139 of file xds_ascii.hpp.

get_s0_direction()

Vec3 gemmi::XdsAscii::get_s0_direction ( ) const

inline

Definition at line 144 of file xds_ascii.hpp.

has_cell_axes()

bool gemmi::XdsAscii::has_cell_axes ( ) const

inline

Definition at line 148 of file xds_ascii.hpp.

calculate_conversion_from_cambridge()

Mat33 gemmi::XdsAscii::calculate_conversion_from_cambridge ( ) const

inline

Return transition matrix from "Cambridge" frame to XDS frame.

x_xds = M x_cam

Definition at line 157 of file xds_ascii.hpp.

get_orientation()

Mat33 gemmi::XdsAscii::get_orientation ( ) const

inline

Definition at line 168 of file xds_ascii.hpp.

apply_polarization_correction()

void gemmi::XdsAscii::apply_polarization_correction	(	double	p,
		Vec3	normal
	)

p is degree of polarization from range (0,1), as used in XDS.

eliminate_overloads()

void gemmi::XdsAscii::eliminate_overloads ( double  overload )

inline

overload is maximally allowed pixel value in a peak (MAXC).

Definition at line 185 of file xds_ascii.hpp.

eliminate_batchmin()

void gemmi::XdsAscii::eliminate_batchmin ( int  batchmin )

inline

batchmin lowest allowed batch number.

Definition at line 190 of file xds_ascii.hpp.

Member Data Documentation

source_path

std::string gemmi::XdsAscii::source_path

Definition at line 56 of file xds_ascii.hpp.

read_columns

int gemmi::XdsAscii::read_columns = 0

Definition at line 57 of file xds_ascii.hpp.

spacegroup_number

int gemmi::XdsAscii::spacegroup_number = 0

Definition at line 58 of file xds_ascii.hpp.

unit_cell

UnitCell gemmi::XdsAscii::unit_cell

Definition at line 59 of file xds_ascii.hpp.

cell_axes

Mat33 gemmi::XdsAscii::cell_axes {0.}

Definition at line 60 of file xds_ascii.hpp.

wavelength

double gemmi::XdsAscii::wavelength = 0.

Definition at line 61 of file xds_ascii.hpp.

incident_beam_dir

double gemmi::XdsAscii::incident_beam_dir[3] = {0., 0., 0.}

Definition at line 62 of file xds_ascii.hpp.

oscillation_range

double gemmi::XdsAscii::oscillation_range = 0.

Definition at line 63 of file xds_ascii.hpp.

rotation_axis

double gemmi::XdsAscii::rotation_axis[3] = {0., 0., 0.}

Definition at line 64 of file xds_ascii.hpp.

starting_angle

double gemmi::XdsAscii::starting_angle = 0.

Definition at line 65 of file xds_ascii.hpp.

reflecting_range_esd

double gemmi::XdsAscii::reflecting_range_esd = 0.

Definition at line 66 of file xds_ascii.hpp.

starting_frame

int gemmi::XdsAscii::starting_frame = 1

Definition at line 67 of file xds_ascii.hpp.

nx

int gemmi::XdsAscii::nx = 0

Definition at line 68 of file xds_ascii.hpp.

ny

int gemmi::XdsAscii::ny = 0

Definition at line 69 of file xds_ascii.hpp.

qx

double gemmi::XdsAscii::qx = 0.

Definition at line 70 of file xds_ascii.hpp.

qy

double gemmi::XdsAscii::qy = 0.

Definition at line 71 of file xds_ascii.hpp.

orgx

double gemmi::XdsAscii::orgx = 0.

Definition at line 72 of file xds_ascii.hpp.

orgy

double gemmi::XdsAscii::orgy = 0.

Definition at line 73 of file xds_ascii.hpp.

detector_distance

double gemmi::XdsAscii::detector_distance = 0.

Definition at line 74 of file xds_ascii.hpp.

generated_by

std::string gemmi::XdsAscii::generated_by

Definition at line 75 of file xds_ascii.hpp.

version_str

std::string gemmi::XdsAscii::version_str

Definition at line 76 of file xds_ascii.hpp.

isets

std::vector<Iset> gemmi::XdsAscii::isets

Definition at line 77 of file xds_ascii.hpp.

data

std::vector<Refl> gemmi::XdsAscii::data

Definition at line 78 of file xds_ascii.hpp.

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The documentation for this struct was generated from the following file:

• /home/wojdyr/gemmi/gemmi/include/gemmi/xds_ascii.hpp