chemfiles::
Atom
¶An `Atom` is a particle in the current `Frame`.
An atom stores the following atomic properties:
The atom name is usually an unique identifier (“H1”, “C_a”) while the atom type will be shared between all particles of the same type: “H”, “Ow”, “CH3”.
Public Functions
Atom
(std::string name = "")¶Create an atom with the given `name` and set the atom `type` to be the same as `name`.
Atom
(std::string name, std::string type)¶Create an atom from the given `name` and `type`.
name
() const¶Get a const (non-modifiable) reference to the atom name.
type
() const¶Get a const (non-modifiable) reference to the atom type.
mass
() const¶Get the atom mass.
charge
() const¶Get the atom charge.
set_type
(std::string type)¶Set the atom type.
set_name
(std::string name)¶Set the atom name.
set_mass
(double mass)¶Set the atom mass.
set_charge
(double charge)¶Set the atom charge.
full_name
() const¶Try to get the full atomic name, return and empty string if this is impossible
vdw_radius
() const¶Try to get the Van der Waals of the atom. Returns -1 if it can not be found.
covalent_radius
() const¶Try to get the covalent radius of the atom. Returns -1 if it can not be found.
atomic_number
() const¶Try to get the atomic number, if defined. Returns -1 if it can not be found.