gemmi::IT92< Real > Struct Template Reference

#include <it92.hpp>

Public Types
using	Coef = GaussianCoef< 4, 1, Real >

Static Public Member Functions
static bool	has (El el)
static Coef &	get (El el, signed char charge, int=0)
static Coef *	get_exact (El el, signed char charge)
static void	normalize_one (Coef &f, int n)
static void	normalize ()

Static Public Attributes
static Coef	data [99+112]
static std::pair< El, signed char >	ion_list [112]
static bool	ignore_charge = true

Detailed Description

template<class Real>
struct gemmi::IT92< Real >

Definition at line 27 of file it92.hpp.

Member Typedef Documentation

Coef

template<class Real >

using gemmi::IT92< Real >::Coef = GaussianCoef<4, 1, Real>

Definition at line 28 of file it92.hpp.

Member Function Documentation

has()

template<class Real >

static bool gemmi::IT92< Real >::has ( El  el )

inlinestatic

Definition at line 33 of file it92.hpp.

get()

template<class Real >

static Coef & gemmi::IT92< Real >::get ( El  el, signed char  charge, int  = 0  )

inlinestatic

Definition at line 37 of file it92.hpp.

get_exact()

template<class Real >

static Coef * gemmi::IT92< Real >::get_exact ( El  el, signed char  charge  )

inlinestatic

Definition at line 55 of file it92.hpp.

normalize_one()

template<class Real >

static void gemmi::IT92< Real >::normalize_one ( Coef &  f, int  n  )

inlinestatic

Definition at line 66 of file it92.hpp.

normalize()

template<class Real >

static void gemmi::IT92< Real >::normalize ( )

inlinestatic

Definition at line 72 of file it92.hpp.

Member Data Documentation

data

template<class Real >

IT92< Real >::Coef gemmi::IT92< Real >::data

static

Definition at line 29 of file it92.hpp.

ion_list

template<class Real >

std::pair< El, signed char > gemmi::IT92< Real >::ion_list

static

Definition at line 30 of file it92.hpp.

ignore_charge

template<class Real >

bool gemmi::IT92< Real >::ignore_charge = true

static

Definition at line 31 of file it92.hpp.

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

• include/gemmi/it92.hpp