Gemmi C++ API
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Classes | Public Member Functions | Static Public Member Functions | Public Attributes | List of all members
gemmi::Intensities Struct Reference

#include <merge.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 remove_systematic_absences ()
 
void sort ()
 
void merge_in_place (DataType data_type)
 
void switch_to_asu_indices (bool merged=false)
 
void read_unmerged_intensities_from_mtz (const Mtz &mtz)
 
void read_mean_intensities_from_mtz (const Mtz &mtz)
 
void read_anomalous_intensities_from_mtz (const Mtz &mtz, bool check_complete=false)
 
void read_merged_intensities_from_mtz (const Mtz &mtz)
 
void read_mtz (const Mtz &mtz, DataType data_type)
 
void read_unmerged_intensities_from_mmcif (const ReflnBlock &rb)
 
void read_mean_intensities_from_mmcif (const ReflnBlock &rb)
 
void read_anomalous_intensities_from_mmcif (const ReflnBlock &rb, bool check_complete=false)
 
void read_merged_intensities_from_mmcif (const ReflnBlock &rb)
 
void read_f_squared_from_mmcif (const ReflnBlock &rb)
 
void read_mmcif (const ReflnBlock &rb, DataType data_type)
 
void read_unmerged_intensities_from_xds (const XdsAscii &xds)
 
std::string take_staraniso_b_from_mtz (const Mtz &mtz)
 
bool take_staraniso_b_from_mmcif (const cif::Block &block)
 

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
 
AnisoScaling staraniso_b
 

Detailed Description

Definition at line 100 of file merge.hpp.

Member Function Documentation

◆ type_str() [1/2]

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

Definition at line 145 of file merge.hpp.

◆ type_str() [2/2]

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

Definition at line 155 of file merge.hpp.

◆ spacegroup_str()

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

Definition at line 157 of file merge.hpp.

◆ resolution_range()

std::array< double, 2 > gemmi::Intensities::resolution_range ( ) const
inline

Definition at line 159 of file merge.hpp.

◆ calculate_correlation()

Correlation gemmi::Intensities::calculate_correlation ( const Intensities &  other) const
inline

Definition at line 174 of file merge.hpp.

◆ remove_systematic_absences()

void gemmi::Intensities::remove_systematic_absences ( )
inline

Definition at line 192 of file merge.hpp.

◆ sort()

void gemmi::Intensities::sort ( )
inline

Definition at line 201 of file merge.hpp.

◆ merge_in_place()

void gemmi::Intensities::merge_in_place ( DataType  data_type)
inline

Definition at line 203 of file merge.hpp.

◆ switch_to_asu_indices()

void gemmi::Intensities::switch_to_asu_indices ( bool  merged = false)
inline

Definition at line 239 of file merge.hpp.

◆ read_unmerged_intensities_from_mtz()

void gemmi::Intensities::read_unmerged_intensities_from_mtz ( const Mtz &  mtz)
inline

Definition at line 261 of file merge.hpp.

◆ read_mean_intensities_from_mtz()

void gemmi::Intensities::read_mean_intensities_from_mtz ( const Mtz &  mtz)
inline

Definition at line 285 of file merge.hpp.

◆ read_anomalous_intensities_from_mtz()

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

Definition at line 298 of file merge.hpp.

◆ read_merged_intensities_from_mtz()

void gemmi::Intensities::read_merged_intensities_from_mtz ( const Mtz &  mtz)
inline

Definition at line 318 of file merge.hpp.

◆ read_mtz()

void gemmi::Intensities::read_mtz ( const Mtz &  mtz,
DataType  data_type 
)
inline

Definition at line 325 of file merge.hpp.

◆ read_unmerged_intensities_from_mmcif()

void gemmi::Intensities::read_unmerged_intensities_from_mmcif ( const ReflnBlock &  rb)
inline

Definition at line 342 of file merge.hpp.

◆ read_mean_intensities_from_mmcif()

void gemmi::Intensities::read_mean_intensities_from_mmcif ( const ReflnBlock &  rb)
inline

Definition at line 352 of file merge.hpp.

◆ read_anomalous_intensities_from_mmcif()

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

Definition at line 361 of file merge.hpp.

◆ read_merged_intensities_from_mmcif()

void gemmi::Intensities::read_merged_intensities_from_mmcif ( const ReflnBlock &  rb)
inline

Definition at line 376 of file merge.hpp.

◆ read_f_squared_from_mmcif()

void gemmi::Intensities::read_f_squared_from_mmcif ( const ReflnBlock &  rb)
inline

Definition at line 386 of file merge.hpp.

◆ read_mmcif()

void gemmi::Intensities::read_mmcif ( const ReflnBlock &  rb,
DataType  data_type 
)
inline

Definition at line 407 of file merge.hpp.

◆ read_unmerged_intensities_from_xds()

void gemmi::Intensities::read_unmerged_intensities_from_xds ( const XdsAscii &  xds)
inline

Definition at line 423 of file merge.hpp.

◆ take_staraniso_b_from_mtz()

std::string gemmi::Intensities::take_staraniso_b_from_mtz ( const Mtz &  mtz)
inline

Definition at line 435 of file merge.hpp.

◆ take_staraniso_b_from_mmcif()

bool gemmi::Intensities::take_staraniso_b_from_mmcif ( const cif::Block &  block)
inline

Definition at line 439 of file merge.hpp.

Member Data Documentation

◆ data

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

Definition at line 136 of file merge.hpp.

◆ spacegroup

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

Definition at line 137 of file merge.hpp.

◆ unit_cell

UnitCell gemmi::Intensities::unit_cell

Definition at line 138 of file merge.hpp.

◆ unit_cell_rmsd

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

Definition at line 139 of file merge.hpp.

◆ wavelength

double gemmi::Intensities::wavelength

Definition at line 140 of file merge.hpp.

◆ type

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

Definition at line 141 of file merge.hpp.

◆ staraniso_b

AnisoScaling gemmi::Intensities::staraniso_b

Definition at line 142 of file merge.hpp.

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