Struct FFSRunResultDF 

pub struct FFSRunResultDF {
    pub surfaces_df: DataFrame,
    pub configs_df: DataFrame,
    pub ffs_config: Option<FFSRunConfig>,
    pub system: Option<SystemEnum>,
    pub dimerization_rate: MolarPerSecond,
}

Fields

surfaces_df: DataFrame

configs_df: DataFrame

ffs_config: Option<FFSRunConfig>

system: Option<SystemEnum>

dimerization_rate: MolarPerSecond

Implementations

impl FFSRunResultDF

pub fn read_files(prefix: &str) -> Result<Self, PolarsError>

pub fn write_files(&mut self, prefix: &str) -> Result<(), PolarsError>

pub fn forward_vec(&self) -> Vec<f64>

pub fn nucleation_rate(&self) -> MolarPerSecond

Trait Implementations

impl Clone for FFSRunResultDF

fn clone(&self) -> FFSRunResultDF

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for FFSRunResultDF

fn fmt(&self, f: &mut Formatter<'_>) -> Result

Formats the value using the given formatter.

impl<'de> Deserialize<'de> for FFSRunResultDF

fn deserialize<__D>(__deserializer: __D) -> Result<Self, __D::Error>

where __D: Deserializer<'de>,

Deserialize this value from the given Serde deserializer.

impl From<FFSRunResult> for FFSRunResultDF

Available on crate feature polars only.

fn from(value: FFSRunResult) -> Self

Converts to this type from the input type.

impl<'py> IntoPyObject<'py> for FFSRunResultDF

type Target = FFSRunResultDF

The Python output type

type Output = Bound<'py, <FFSRunResultDF 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 FFSRunResultDF

type Frozen = False

Whether the pyclass is frozen.

impl PyClassImpl for FFSRunResultDF

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 = c"\x00"

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<FFSRunResultDF>

This handles following two situations:

type Inventory = Pyo3MethodsInventoryForFFSRunResultDF

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 PyTypeInfo for FFSRunResultDF

const NAME: &'static str = "FFSRunResultDF"

Class name.

const MODULE: Option<&'static str>

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 Serialize for FFSRunResultDF

fn serialize<__S>(&self, __serializer: __S) -> Result<__S::Ok, __S::Error>

where __S: Serializer,

Serialize this value into the given Serde serializer.

impl DerefToPyAny for FFSRunResultDF

impl ExtractPyClassWithClone for FFSRunResultDF