nuri::BondData Class Reference

#include <nuri/core/molecule.h>

Public Member Functions
	BondData ()
	BondData (constants::BondOrder order)
constants::BondOrder	order () const
	Get the bond order of the bond.
double	approx_order () const
	Get the approximate bond order of the bond.
constants::BondOrder &	order ()
	Get the read-write reference to bond order.
BondData &	set_order (constants::BondOrder order)
bool	is_rotatable () const
	Test if this bond is rotatable.
bool	is_ring_bond () const
BondData &	set_ring_bond (bool ring)
bool	is_aromatic () const
BondData &	set_aromatic (bool aromatic)
bool	is_conjugated () const
BondData &	set_conjugated (bool conj)
bool	has_config () const
	Test if the bond configuration is explicitly specified.
BondData &	set_config (bool config)
	Set whether the bond configuration is explicitly specified.
bool	is_trans () const
	Get the cis-trans configuration of the bond.
BondData &	set_trans (bool trans)
	Set cis-trans configuration of the bond.
BondFlags	flags () const
BondData &	add_flags (BondFlags flags)
BondData &	del_flags (BondFlags flags)
BondData &	reset_flags ()
std::string_view	get_name () const
template<class ST>
BondData &	set_name (ST &&name)
template<class KT, class VT>
BondData &	add_prop (KT &&key, VT &&val)
internal::PropertyMap &	props ()
const internal::PropertyMap &	props () const

Constructor & Destructor Documentation

BondData() [1/2]

nuri::BondData::BondData ( )

inline

BondData() [2/2]

nuri::BondData::BondData ( constants::BondOrder order )

inlineexplicit

Member Function Documentation

add_flags()

BondData & nuri::BondData::add_flags ( BondFlags flags )

inline

add_prop()

template<class KT, class VT>

BondData & nuri::BondData::add_prop ( KT && key, VT && val )

inline

approx_order()

double nuri::BondData::approx_order ( ) const

inline

Get the approximate bond order of the bond.

Returns

Approximate bond order, e.g., 1.5 for an aromatic bond.

del_flags()

BondData & nuri::BondData::del_flags ( BondFlags flags )

inline

flags()

BondFlags nuri::BondData::flags ( ) const

inline

get_name()

std::string_view nuri::BondData::get_name ( ) const

inline

has_config()

bool nuri::BondData::has_config ( ) const

inline

Test if the bond configuration is explicitly specified.

is_aromatic()

bool nuri::BondData::is_aromatic ( ) const

inline

is_conjugated()

bool nuri::BondData::is_conjugated ( ) const

inline

is_ring_bond()

bool nuri::BondData::is_ring_bond ( ) const

inline

is_rotatable()

bool nuri::BondData::is_rotatable ( ) const

inline

Test if this bond is rotatable.

Returns

Whether the bond is rotatable. Only non-conjugated single bonds that are not part of a ring are considered rotatable.

is_trans()

bool nuri::BondData::is_trans ( ) const

inline

Get the cis-trans configuration of the bond.

Returns

Whether the bond is in trans configuration.

Precondition

has_config(), otherwise return value would be meaningless.

Note

This flag is only meaningful for torsionally restricted bonds, such as double bonds.

For bonds with more than 3 neighboring atoms, "trans" configuration is not a well defined term. In such cases, this will return whether the first two neighbors are on the same side of the bond. For example, in the following structure, the bond between atoms 0 and 1 is considered to be in a cis configuration (assuming the neighbors are ordered in the same way as the atoms).

2       4
 \     /
  0 = 1
 /     \
3       5

order() [1/2]

constants::BondOrder & nuri::BondData::order ( )

inline

Get the read-write reference to bond order.

order() [2/2]

constants::BondOrder nuri::BondData::order ( ) const

inline

Get the bond order of the bond.

props() [1/2]

internal::PropertyMap & nuri::BondData::props ( )

inline

props() [2/2]

const internal::PropertyMap & nuri::BondData::props ( ) const

inline

reset_flags()

BondData & nuri::BondData::reset_flags ( )

inline

set_aromatic()

BondData & nuri::BondData::set_aromatic ( bool aromatic )

inline

set_config()

BondData & nuri::BondData::set_config ( bool config )

inline

Set whether the bond configuration is explicitly specified.

set_conjugated()

BondData & nuri::BondData::set_conjugated ( bool conj )

inline

set_name()

template<class ST>

BondData & nuri::BondData::set_name ( ST && name )

inline

set_order()

BondData & nuri::BondData::set_order ( constants::BondOrder order )

inline

set_ring_bond()

BondData & nuri::BondData::set_ring_bond ( bool ring )

inline

set_trans()

BondData & nuri::BondData::set_trans ( bool trans )

inline

Set cis-trans configuration of the bond.

Parameters

trans

Whether the bond is in trans configuration or not.

Precondition

has_config()

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

• include/nuri/core/molecule.h