occ::crystal::StandardBondLengths Class Reference

Standard hydrogen bond lengths for various elements. More...

#include <standard_bonds.h>

Static Public Member Functions
static double	get_hydrogen_bond_length (int atomic_number)
	Get standard hydrogen bond length for a given element.
static bool	has_standard_length (int atomic_number)
	Check if a standard bond length is available for an element.
static void	set_custom_bond_length (int atomic_number, double length)
	Set a custom bond length for runtime configuration.
static void	clear_custom_lengths ()
	Clear all custom bond lengths.

Static Public Attributes
static constexpr double	C_H = 1.083
static constexpr double	N_H = 1.009
static constexpr double	O_H = 0.983
static constexpr double	B_H = 1.180

Detailed Description

Standard hydrogen bond lengths for various elements.

This class provides standard X-H bond lengths commonly used for normalizing hydrogen positions in crystal structures, particularly those determined by X-ray diffraction where hydrogen positions are less accurate.

Bond lengths from: Allen, F. H. Acta Cryst. (2010). B66, 380–386

Member Function Documentation

clear_custom_lengths()

static void occ::crystal::StandardBondLengths::clear_custom_lengths ( )

static

Clear all custom bond lengths.

get_hydrogen_bond_length()

static double occ::crystal::StandardBondLengths::get_hydrogen_bond_length ( int  atomic_number )

static

Get standard hydrogen bond length for a given element.

Parameters

atomic_number

The atomic number of the heavy atom bonded to hydrogen

Returns

The standard bond length in Angstroms, or -1.0 if not available

has_standard_length()

static bool occ::crystal::StandardBondLengths::has_standard_length ( int  atomic_number )

static

Check if a standard bond length is available for an element.

Parameters

atomic_number

The atomic number of the heavy atom

Returns

True if a standard bond length is defined

set_custom_bond_length()

static void occ::crystal::StandardBondLengths::set_custom_bond_length ( int  atomic_number, double  length  )

static

Set a custom bond length for runtime configuration.

Parameters

atomic_number	The atomic number of the heavy atom
length	The bond length in Angstroms

Member Data Documentation

B_H

constexpr double occ::crystal::StandardBondLengths::B_H = 1.180

staticconstexpr

C_H

constexpr double occ::crystal::StandardBondLengths::C_H = 1.083

staticconstexpr

N_H

constexpr double occ::crystal::StandardBondLengths::N_H = 1.009

staticconstexpr

O_H

constexpr double occ::crystal::StandardBondLengths::O_H = 0.983

staticconstexpr

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

• /home/runner/work/occ/occ/include/occ/crystal/standard_bonds.h