Enum Error 

pub enum Error {
    MissingInternalTemplate {
        res_name: String,
    },
    AlignmentFailed {
        res_name: String,
        res_id: i32,
        reason: String,
    },
    IncompleteResidueForHydro {
        res_name: String,
        res_id: i32,
        atom_name: String,
    },
    BoxTooSmall,
    IonizationFailed {
        details: String,
    },
    MissingHeteroTemplate {
        res_name: String,
    },
    TopologyAtomMissing {
        res_name: String,
        res_id: i32,
        atom_name: String,
    },
}

Error conditions surfaced by the operations layer.

Variants

MissingInternalTemplate

Internal template lookup failed for a standard residue.

Fields

res_name: String

AlignmentFailed

Least-squares alignment between residue coordinates and template failed.

Fields

res_name: String

res_id: i32

reason: String

IncompleteResidueForHydro

Hydrogen addition could not proceed because a required anchor atom is absent.

Fields

res_name: String

res_id: i32

atom_name: String

BoxTooSmall

Simulation bounding box cannot accommodate requested solvent parameters.

IonizationFailed

Replacement of waters with ions could not reach the requested charge balance.

Fields

details: String

MissingHeteroTemplate

No heterogen template was available for the residue.

Fields

res_name: String

TopologyAtomMissing

Residue is missing a heavy atom mandated by the template topology.

Fields

res_name: String

res_id: i32

atom_name: String

Implementations

impl Error

pub fn alignment_failed( res_name: impl Into<String>, res_id: i32, reason: impl Into<String>, ) -> Self

Helper for constructing an Error::AlignmentFailed variant.

Arguments

• res_name - Residue name to include in the message.
• res_id - PDB/author residue identifier.
• reason - Free-form explanation of the failure.

pub fn incomplete_for_hydro( res_name: impl Into<String>, res_id: i32, atom_name: impl Into<String>, ) -> Self

Helper for constructing an Error::IncompleteResidueForHydro variant.

Arguments

• res_name - Residue label.
• res_id - Residue identifier.
• atom_name - Anchor atom that is missing.

pub fn topology_atom_missing( res_name: impl Into<String>, res_id: i32, atom_name: impl Into<String>, ) -> Self

Helper for constructing an Error::TopologyAtomMissing variant.

Arguments

• res_name - Residue name as reported to the user.
• res_id - Residue identifier.
• atom_name - The absent atom that triggered the mismatch.

Trait Implementations

impl Debug for Error

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

Formats the value using the given formatter.

impl Display for Error

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

Formats the value using the given formatter.

impl Error for Error

fn source(&self) -> Option<&(dyn Error + 'static)>

Returns the lower-level source of this error, if any.

fn description(&self) -> &str

👎Deprecated since 1.42.0: use the Display impl or to_string()

fn cause(&self) -> Option<&dyn Error>

👎Deprecated since 1.33.0: replaced by Error::source, which can support downcasting

fn provide<'a>(&'a self, request: &mut Request<'a>)

🔬This is a nightly-only experimental API. (error_generic_member_access)

Provides type-based access to context intended for error reports.