gemmi::Intensities Struct Reference

#include <intensit.hpp>

Classes
struct	AnisoScaling
struct	Refl

Public Member Functions
const char *	type_str () const
std::string	spacegroup_str () const
std::array< double, 2 >	resolution_range () const
Correlation	calculate_correlation (const Intensities &other) const
void	add_if_valid (const Miller &hkl, int8_t isign, int8_t isym, double value, double sigma)
void	remove_systematic_absences ()
void	sort ()
void	merge_in_place (DataType new_type)
Intensities	merged (DataType new_type)
std::vector< MergingStats >	calculate_merging_stats (const Binner *binner, char use_weights='Y') const
	use_weights can be 'Y' (yes, like Aimless), 'U' (unweighted), 'X' (yes, like XDS)
DataType	prepare_for_merging (DataType new_type)
void	switch_to_asu_indices ()
void	import_unmerged_intensities_from_mtz (const Mtz &mtz)
void	import_mean_intensities_from_mtz (const Mtz &mtz)
void	import_anomalous_intensities_from_mtz (const Mtz &mtz, bool check_complete=false)
void	import_mtz (const Mtz &mtz, DataType data_type=DataType::Unknown)
void	import_unmerged_intensities_from_mmcif (const ReflnBlock &rb)
void	import_mean_intensities_from_mmcif (const ReflnBlock &rb)
void	import_anomalous_intensities_from_mmcif (const ReflnBlock &rb, bool check_complete=false)
void	import_f_squared_from_mmcif (const ReflnBlock &rb)
void	import_refln_block (const ReflnBlock &rb, DataType data_type=DataType::Unknown)
void	import_xds (const XdsAscii &xds)
std::string	take_staraniso_b_from_mtz (const Mtz &mtz)
bool	take_staraniso_b_from_mmcif (const cif::Block &block)
Mtz	prepare_merged_mtz (bool with_nobs)

Static Public Member Functions
static const char *	type_str (DataType data_type)

Public Attributes
std::vector< Refl >	data
const SpaceGroup *	spacegroup = nullptr
UnitCell	unit_cell
double	unit_cell_rmsd [6] = {0., 0., 0., 0., 0., 0.}
double	wavelength
DataType	type = DataType::Unknown
std::vector< Op >	isym_ops
AnisoScaling	staraniso_b

Detailed Description

Definition at line 76 of file intensit.hpp.

Member Function Documentation

type_str() [1/2]

static const char * gemmi::Intensities::type_str ( DataType  data_type )

inlinestatic

Definition at line 119 of file intensit.hpp.

type_str() [2/2]

const char * gemmi::Intensities::type_str ( ) const

inline

Definition at line 132 of file intensit.hpp.

spacegroup_str()

std::string gemmi::Intensities::spacegroup_str ( ) const

inline

Definition at line 134 of file intensit.hpp.

resolution_range()

std::array< double, 2 > gemmi::Intensities::resolution_range

(

)

const

calculate_correlation()

Correlation gemmi::Intensities::calculate_correlation

(

const Intensities &

other

)

const

add_if_valid()

void gemmi::Intensities::add_if_valid ( const Miller &  hkl, int8_t  isign, int8_t  isym, double  value, double  sigma  )

inline

Definition at line 142 of file intensit.hpp.

remove_systematic_absences()

void gemmi::Intensities::remove_systematic_absences ( )

inline

Definition at line 149 of file intensit.hpp.

sort()

void gemmi::Intensities::sort ( )

inline

Definition at line 156 of file intensit.hpp.

merge_in_place()

void gemmi::Intensities::merge_in_place

(

DataType

new_type

)

merged()

Intensities gemmi::Intensities::merged ( DataType  new_type )

inline

Definition at line 160 of file intensit.hpp.

calculate_merging_stats()

std::vector< MergingStats > gemmi::Intensities::calculate_merging_stats	(	const Binner *	binner,
		char	use_weights = 'Y'
	)		const

use_weights can be 'Y' (yes, like Aimless), 'U' (unweighted), 'X' (yes, like XDS)

prepare_for_merging()

DataType gemmi::Intensities::prepare_for_merging

(

DataType

new_type

)

switch_to_asu_indices()

void gemmi::Intensities::switch_to_asu_indices

(

)

import_unmerged_intensities_from_mtz()

void gemmi::Intensities::import_unmerged_intensities_from_mtz

(

const Mtz &

mtz

)

import_mean_intensities_from_mtz()

void gemmi::Intensities::import_mean_intensities_from_mtz

(

const Mtz &

mtz

)

import_anomalous_intensities_from_mtz()

void gemmi::Intensities::import_anomalous_intensities_from_mtz	(	const Mtz &	mtz,
		bool	check_complete = false
	)

import_mtz()

void gemmi::Intensities::import_mtz	(	const Mtz &	mtz,
		DataType	data_type = DataType::Unknown
	)

import_unmerged_intensities_from_mmcif()

void gemmi::Intensities::import_unmerged_intensities_from_mmcif

(

const ReflnBlock &

rb

)

import_mean_intensities_from_mmcif()

void gemmi::Intensities::import_mean_intensities_from_mmcif

(

const ReflnBlock &

rb

)

import_anomalous_intensities_from_mmcif()

void gemmi::Intensities::import_anomalous_intensities_from_mmcif	(	const ReflnBlock &	rb,
		bool	check_complete = false
	)

import_f_squared_from_mmcif()

void gemmi::Intensities::import_f_squared_from_mmcif

(

const ReflnBlock &

rb

)

import_refln_block()

void gemmi::Intensities::import_refln_block	(	const ReflnBlock &	rb,
		DataType	data_type = DataType::Unknown
	)

import_xds()

void gemmi::Intensities::import_xds

(

const XdsAscii &

xds

)

take_staraniso_b_from_mtz()

std::string gemmi::Intensities::take_staraniso_b_from_mtz

(

const Mtz &

mtz

)

take_staraniso_b_from_mmcif()

bool gemmi::Intensities::take_staraniso_b_from_mmcif

(

const cif::Block &

block

)

prepare_merged_mtz()

Mtz gemmi::Intensities::prepare_merged_mtz

(

bool

with_nobs

)

Member Data Documentation

data

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

Definition at line 110 of file intensit.hpp.

spacegroup

const SpaceGroup* gemmi::Intensities::spacegroup = nullptr

Definition at line 111 of file intensit.hpp.

unit_cell

UnitCell gemmi::Intensities::unit_cell

Definition at line 112 of file intensit.hpp.

unit_cell_rmsd

double gemmi::Intensities::unit_cell_rmsd[6] = {0., 0., 0., 0., 0., 0.}

Definition at line 113 of file intensit.hpp.

wavelength

double gemmi::Intensities::wavelength

Definition at line 114 of file intensit.hpp.

type

DataType gemmi::Intensities::type = DataType::Unknown

Definition at line 115 of file intensit.hpp.

isym_ops

std::vector<Op> gemmi::Intensities::isym_ops

Definition at line 116 of file intensit.hpp.

staraniso_b

AnisoScaling gemmi::Intensities::staraniso_b

Definition at line 117 of file intensit.hpp.

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

• include/gemmi/intensit.hpp