Expand description
What an analysis assumed, and what it is therefore worth.
Every analysis takes a policy and returns a value plus its coverage, its status, its warnings and its provenance. Decisions that are otherwise silent defaults — which assembly, which model, which conformation, which identifier namespace, what to do about atoms that were never modelled — become data that can be inspected, fingerprinted, varied and published.
Structs§
- Algorithm
Id - Stable name and version of the algorithm that produced a result.
- Analysis
- A value, and everything needed to judge it.
- Analysis
Policy - Every semantic decision an analysis depends on.
- Assumption
- One decision made on the caller’s behalf.
- Coverage
- How much of what an analysis meant to use it actually used.
- Dictionary
Version - The version of a body of reference data.
- Fingerprint
- A stable content fingerprint.
- Profile
Id - The name and version of a policy profile.
- Provenance
- Everything needed to reproduce a result.
- Reexecution
- A value recomputed under an exactly validated provenance record.
- Reexecution
Environment - Versions of executable and reference data available for a re-execution.
- Tolerance
- How close two floating-point values must be to count as equal.
Enums§
- Alignment
Policy - How two structures are put into correspondence before comparison.
- Altloc
Policy - How to resolve alternate conformations.
- Assembly
Choice - Which arrangement of the contents to analyse.
- Assumption
Source - Where a decision came from.
- Contact
Definition - What counts as a contact.
- Equivalence
Policy - How two atoms are decided to correspond.
- Hydrogen
Policy - How hydrogens enter a calculation.
- Impact
Estimate - How much a decision could have changed the answer.
- Missing
Policy - What to do about atoms a component should have but the model does not.
- Model
Choice - Which model to analyse.
- Namespace
- Which identifier namespace an unqualified selector means.
- Parameter
Value - A typed, deterministic result-affecting algorithm parameter.
- Periodic
Policy - How periodic boundaries are handled.
- Policy
Field - Which field of a policy something refers to.
- Precision
- The width accumulation runs at.
- Radii
Set - Which published set of van der Waals radii to use.
- Reexecution
Error - Reason exact re-execution was refused.
- Source
Ref - Where an input came from.
- Status
- How far an analysis got.
- Symmetry
Policy - Whether symmetry copies participate.
Functions§
- reexecute_
from_ provenance - Recomputes a value only after reproducing every recorded deterministic input.
Type Aliases§
- Analysis
Parameters - Sorted algorithm parameters that participate in provenance fingerprints.