Struct OrientationExpression 

pub struct OrientationExpression {
    pub data: OrientationData,
    pub loop_energy_map: Vec<LinearEnergyExpr>,
    pub edge_energy_map: Vec<LinearEnergyExpr>,
    pub variants: Vec<CFFVariant>,
}

Fields

data: OrientationData

loop_energy_map: Vec<LinearEnergyExpr>

edge_energy_map: Vec<LinearEnergyExpr>

variants: Vec<CFFVariant>

Implementations

impl OrientationExpression

pub fn to_atom(&self) -> Atom

pub fn iter_denominator_nodes( &self, ) -> impl Iterator<Item = &TreeNode<HybridSurfaceID>>

pub fn for_each_denominator_tree_mut( &mut self, f: impl FnMut(&mut Tree<HybridSurfaceID>), )

pub fn num_unfolded_terms(&self) -> usize

pub fn fuse_compatible_variants(&mut self)

pub fn max_effective_denominator_value_count_on_branch( &self, value: &HybridSurfaceID, ) -> usize

pub fn remap_energy_edge_indices(&mut self, edge_map: &EnergyEdgeIndexMap)

impl OrientationExpression

pub fn residue_map_key(&self) -> String

Canonical identity of one generalized residue map, independent of its expression-local OrientationID. This includes the complete physical direction vector and every loop/edge energy map, including uniform-M sampling terms.

Trait Implementations

impl Clone for OrientationExpression

fn clone(&self) -> OrientationExpression

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for OrientationExpression

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

Formats the value using the given formatter.

impl<__Context> Decode<__Context> for OrientationExpression

fn decode<D>(decoder: &mut D) -> Result<OrientationExpression, DecodeError>

where D: Decoder<Context = __Context>,

Attempt to decode this type with the given Decode.

impl<'de> Deserialize<'de> for OrientationExpression

fn deserialize<__D>( __deserializer: __D, ) -> Result<OrientationExpression, <__D as Deserializer<'de>>::Error>

where __D: Deserializer<'de>,

Deserialize this value from the given Serde deserializer.

impl Encode for OrientationExpression

fn encode<__E>(&self, encoder: &mut __E) -> Result<(), EncodeError>

where __E: Encoder,

Encode a given type.

impl GammaLoopOrientationExpression for OrientationExpression

fn to_atom_gs(&self) -> Atom

fn energy_replacements_gs(&self, graph: &Graph) -> Vec<Replacement>

impl GraphOrientation for OrientationExpression

fn orientation(&self) -> &EdgeVec<Orientation>

fn orientation_thetas(&self) -> Atom

fn orientation_delta(&self) -> Atom

where Self: Sized,

fn select<'a>(&self, atom: impl Into<AtomOrView<'a>>) -> Atom

impl Serialize for OrientationExpression

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

where __S: Serializer,

Serialize this value into the given Serde serializer.