Struct EngineMixin 

pub struct EngineMixin { /* private fields */ }

Mixin class to be mult-inherited together with geometric.engine.Engine.

Implementations

impl EngineMixin

pub fn new(_molecule: PyObject) -> PyResult<Self>

Initialize the EngineMixin class.

Though this function does not do anything, it is intended to be inherited by geometric.engine.Engine’s initializer. So input _molecule is actually gracefully initialized.

Please note that driver is not initialized here. It should be set using the set_driver method manually.

pub fn set_driver(&mut self, driver: &PyGeomDriver)

Set the driver for the engine.

This driver is used to calculate the energy and gradient of the system. This function must be called before using the engine.

pub fn calc_new( &mut self, coords: Vec<f64>, dirname: &str, ) -> PyResult<PyObject>

Inherits geometric.engine.Engine’s calc_new method.

Trait Implementations

impl IntoPy<Py<PyAny>> for EngineMixin

fn into_py(self, py: Python<'_>) -> PyObject

👎Deprecated since 0.23.0: IntoPy is going to be replaced by IntoPyObject. See the migration guide (https://pyo3.rs/v0.23.0/migration) for more information.

Performs the conversion.

impl<'py> IntoPyObject<'py> for EngineMixin

type Target = EngineMixin

The Python output type

type Output = Bound<'py, <EngineMixin 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 EngineMixin

type Frozen = False

Whether the pyclass is frozen.

impl PyClassBaseType for EngineMixin

type LayoutAsBase = PyClassObject<EngineMixin>

type BaseNativeType = <EngineMixin as PyClassImpl>::BaseNativeType

type Initializer = PyClassInitializer<EngineMixin>

type PyClassMutability = <EngineMixin as PyClassImpl>::PyClassMutability

impl PyClassImpl for EngineMixin

const IS_BASETYPE: bool = true

#[pyclass(subclass)]

const IS_SUBCLASS: bool = false

#[pyclass(extends=…)]

const IS_MAPPING: bool = false

#[pyclass(mapping)]

const IS_SEQUENCE: bool = false

#[pyclass(sequence)]

type BaseType = PyAny

Base class

type ThreadChecker = SendablePyClass<EngineMixin>

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 doc(py: Python<'_>) -> PyResult<&'static CStr>

Rendered class doc

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

fn dict_offset() -> Option<isize>

fn weaklist_offset() -> Option<isize>

impl PyClassNewTextSignature<EngineMixin> for PyClassImplCollector<EngineMixin>

fn new_text_signature(self) -> Option<&'static str>

impl<'a, 'py> PyFunctionArgument<'a, 'py, false> for &'a EngineMixin

type Holder = Option<PyRef<'py, EngineMixin>>

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

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

type Holder = Option<PyRefMut<'py, EngineMixin>>

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

impl PyMethods<EngineMixin> for PyClassImplCollector<EngineMixin>

fn py_methods(self) -> &'static PyClassItems

impl PyTypeInfo for EngineMixin

const NAME: &'static str = "EngineMixin"

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

👎Deprecated since 0.23.0: renamed to PyTypeInfo::type_object

Deprecated name for PyTypeInfo::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_type_of_bound(object: &Bound<'_, PyAny>) -> bool

👎Deprecated since 0.23.0: renamed to PyTypeInfo::is_type_of

Deprecated name for PyTypeInfo::is_type_of.

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

Checks if object is an instance of this type.

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

👎Deprecated since 0.23.0: renamed to PyTypeInfo::is_exact_type_of

Deprecated name for PyTypeInfo::is_exact_type_of.

impl DerefToPyAny for EngineMixin