Struct PyMolecule

pub struct PyMolecule {
    pub atoms: Vec<(String, [f64; 3])>,
    pub magnetic_field: Option<[f64; 3]>,
    pub electric_field: Option<[f64; 3]>,
    pub threshold: f64,
}

Python-exposed structure to marshall molecular structure information between Rust and Python.

Fields

atoms: Vec<(String, [f64; 3])>

The ordinary atoms in the molecule.

Python type: list[tuple[str, tuple[float, float, float]]]

magnetic_field: Option<[f64; 3]>

An optional uniform external magnetic field.

Python type: Optional[tuple[float, float, float]]

electric_field: Option<[f64; 3]>

An optional uniform external electric field.

Python type: Optional[tuple[float, float, float]]

threshold: f64

Threshold for comparing molecules.

Python type: float

Implementations

impl PyMolecule

pub fn new( atoms: Vec<(String, [f64; 3])>, threshold: f64, magnetic_field: Option<[f64; 3]>, electric_field: Option<[f64; 3]>, ) -> Self

Creates a new PyMolecule structure.

Arguments

• atoms - The ordinary atoms in the molecule.
• threshold - Threshold for comparing molecules.
• magnetic_field - An optional uniform external magnetic field.
• electric_field - An optional uniform external electric field.

Trait Implementations

impl Clone for PyMolecule

fn clone(&self) -> PyMolecule

Returns a duplicate of the value.

fn clone_from(&mut self, source: &Self)

Performs copy-assignment from source.

impl From<PyMolecule> for Molecule

fn from(pymol: PyMolecule) -> Self

Converts to this type from the input type.

impl<'py> IntoPyObject<'py> for PyMolecule

type Target = PyMolecule

The Python output type

type Output = Bound<'py, <PyMolecule as IntoPyObject<'py>>::Target>

The smart pointer type to use.

type Error = PyErr

The type returned in the event of a conversion error.

fn into_pyobject( self, py: Python<'py>, ) -> Result<<Self as IntoPyObject<'_>>::Output, <Self as IntoPyObject<'_>>::Error>

Performs the conversion.

impl PyClass for PyMolecule

type Frozen = False

Whether the pyclass is frozen.

impl PyClassImpl for PyMolecule

const IS_BASETYPE: bool = false

#[pyclass(subclass)]

const IS_SUBCLASS: bool = false

#[pyclass(extends=…)]

const IS_MAPPING: bool = false

#[pyclass(mapping)]

const IS_SEQUENCE: bool = false

#[pyclass(sequence)]

const IS_IMMUTABLE_TYPE: bool = false

#[pyclass(immutable_type)]

const RAW_DOC: &'static CStr = /// Python-exposed structure to marshall molecular structure information between Rust and Python.

Docstring for the class provided on the struct or enum.

const DOC: &'static CStr

Fully rendered class doc, including the text_signature if a constructor is defined.

type BaseType = PyAny

Base class

type ThreadChecker = SendablePyClass<PyMolecule>

This handles following two situations:

type PyClassMutability = <<PyAny as PyClassBaseType>::PyClassMutability as PyClassMutability>::MutableChild

Immutable or mutable

type Dict = PyClassDummySlot

Specify this class has #[pyclass(dict)] or not.

type WeakRef = PyClassDummySlot

Specify this class has #[pyclass(weakref)] or not.

type BaseNativeType = PyAny

The closest native ancestor. This is PyAny by default, and when you declare #[pyclass(extends=PyDict)], it’s PyDict.

fn items_iter() -> PyClassItemsIter

fn lazy_type_object() -> &'static LazyTypeObject<Self>

fn dict_offset() -> Option<isize>

fn weaklist_offset() -> Option<isize>

impl PyClassNewTextSignature for PyMolecule

const TEXT_SIGNATURE: &'static str = "(atoms, threshold, magnetic_field=None, electric_field=None)"

impl<'a, 'holder, 'py> PyFunctionArgument<'a, 'holder, 'py, false> for &'holder PyMolecule

type Holder = Option<PyClassGuard<'a, PyMolecule>>

fn extract( obj: &'a Bound<'py, PyAny>, holder: &'holder mut Self::Holder, ) -> PyResult<Self>

impl<'a, 'holder, 'py> PyFunctionArgument<'a, 'holder, 'py, false> for &'holder mut PyMolecule

type Holder = Option<PyClassGuardMut<'a, PyMolecule>>

fn extract( obj: &'a Bound<'py, PyAny>, holder: &'holder mut Self::Holder, ) -> PyResult<Self>

impl PyMethods<PyMolecule> for PyClassImplCollector<PyMolecule>

fn py_methods(self) -> &'static PyClassItems

impl PyTypeInfo for PyMolecule

const NAME: &'static str = "PyMolecule"

Class name.

const MODULE: Option<&'static str> = ::core::option::Option::None

Module name, if any.

fn type_object_raw(py: Python<'_>) -> *mut PyTypeObject

Returns the PyTypeObject instance for this type.

fn type_object(py: Python<'_>) -> Bound<'_, PyType>

Returns the safe abstraction over the type object.

fn is_type_of(object: &Bound<'_, PyAny>) -> bool

Checks if object is an instance of this type or a subclass of this type.

fn is_exact_type_of(object: &Bound<'_, PyAny>) -> bool

Checks if object is an instance of this type.

impl DerefToPyAny for PyMolecule