#include <small.hpp>

Public Member Functions
Position	orth (const gemmi::UnitCell &cell_) const

std::string	element_and_charge_symbol () const

Public Attributes
std::string	label

std::string	type_symbol

Fractional	fract

double	occ = 1.0

double	u_iso = 0.

SMat33< double >	aniso = {0, 0, 0, 0, 0, 0}

int	disorder_group = 0

Element	element = El::X

signed char	charge = 0

Detailed Description

Definition at line 23 of file small.hpp.

Member Function Documentation

◆ orth()

Position gemmi::SmallStructure::Site::orth ( const gemmi::UnitCell & cell_ ) const

inline

Definition at line 34 of file small.hpp.

◆ element_and_charge_symbol()

std::string gemmi::SmallStructure::Site::element_and_charge_symbol ( ) const

inline

Definition at line 38 of file small.hpp.

Member Data Documentation

◆ label

std::string gemmi::SmallStructure::Site::label

Definition at line 24 of file small.hpp.

◆ type_symbol

std::string gemmi::SmallStructure::Site::type_symbol

Definition at line 25 of file small.hpp.

◆ fract

Fractional gemmi::SmallStructure::Site::fract

Definition at line 26 of file small.hpp.

◆ occ

double gemmi::SmallStructure::Site::occ = 1.0

Definition at line 27 of file small.hpp.

◆ u_iso

double gemmi::SmallStructure::Site::u_iso = 0.

Definition at line 28 of file small.hpp.

◆ aniso

SMat33<double> gemmi::SmallStructure::Site::aniso = {0, 0, 0, 0, 0, 0}

Definition at line 29 of file small.hpp.

◆ disorder_group

int gemmi::SmallStructure::Site::disorder_group = 0

Definition at line 30 of file small.hpp.

◆ element

Element gemmi::SmallStructure::Site::element = El::X

Definition at line 31 of file small.hpp.

◆ charge

signed char gemmi::SmallStructure::Site::charge = 0

Definition at line 32 of file small.hpp.

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

/home/wojdyr/gemmi/gemmi/include/gemmi/small.hpp

Public Member Functions

Public Attributes