Molecule::Impl Struct Reference

#include <indigox/classes/molecule_impl.hpp>

Collaboration diagram for Molecule::Impl:

Public Member Functions
	Impl ()=default
	Impl (std::string n)
int64_t	FindAngle (const Atom &a, const Atom &b, const Atom &c) const
int64_t	FindBond (const Atom &a, const Atom &b) const
int64_t	FindDihedral (const Atom &a, const Atom &b, const Atom &c, const Atom &d) const
void	Reset (CalculatedData dat)
void	Reset ()
template<typename Archive >
void	serialise (Archive &archive, const uint32_t)
void	Set (CalculatedData dat)
bool	Test (CalculatedData dat) const

Public Attributes
MoleculeAngles	angles
MoleculeAtoms	atoms
MoleculeBonds	bonds
std::string	cached_formula
std::bitset< static_cast< uint8_t >CalculatedData::Number)>	calculated_data
graph::CondensedMolecularGraph	condensed_molecular_graph
MoleculeDihedrals	dihedrals
Forcefield	forcefield
int32_t	molecular_charge
graph::MolecularGraph	molecular_graph
std::string	name
int64_t	next_unique_id
MoleculeResidues	residues

Constructor & Destructor Documentation

Impl() [1/2]

Impl ( )

default

Impl() [2/2]

Impl

(

std::string

n

)

Member Function Documentation

FindAngle()

int64_t FindAngle	(	const Atom &	a,
		const Atom &	b,
		const Atom &	c
	)		const

FindBond()

int64_t FindBond	(	const Atom &	a,
		const Atom &	b
	)		const

FindDihedral()

int64_t FindDihedral	(	const Atom &	a,
		const Atom &	b,
		const Atom &	c,
		const Atom &	d
	)		const

Reset() [1/2]

void Reset ( CalculatedData  dat )

inline

Reset() [2/2]

void Reset ( )

inline

serialise()

void serialise	(	Archive &	archive,
		const uint32_t
	)

Set()

void Set ( CalculatedData  dat )

inline

Test()

bool Test ( CalculatedData  dat ) const

inline

Member Data Documentation

angles

MoleculeAngles angles

atoms

MoleculeAtoms atoms

bonds

MoleculeBonds bonds

cached_formula

std::string cached_formula

calculated_data

std::bitset<static_cast<uint8_t>CalculatedData::Number)> calculated_data

Referenced by Molecule::Impl::Reset(), Molecule::Impl::Set(), and Molecule::Impl::Test().

condensed_molecular_graph

graph::CondensedMolecularGraph condensed_molecular_graph

dihedrals

MoleculeDihedrals dihedrals

forcefield

Forcefield forcefield

molecular_charge

int32_t molecular_charge

molecular_graph

graph::MolecularGraph molecular_graph

name

std::string name

next_unique_id

int64_t next_unique_id

residues

MoleculeResidues residues

---

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

• include/indigox/classes/molecule_impl.hpp