molsysmt.basic.ConversionReport#

class molsysmt.basic.ConversionReport(from_form, to_form, outcome, audited_scopes=('chemical_state',), is_exhaustive=False, issues=())[source]#

Classifying an audited chemical conversion before target creation.

The report is immutable. It records conservative, instance-aware preflight evidence; it does not claim that every semantic exposed by every third-party library has already been audited.

Parameters:

from_form (str | tuple[str, ...])
to_form (str)
outcome (str)
audited_scopes (tuple[str, ...])
is_exhaustive (bool)
issues (tuple[ConversionIssue, ...])

from_form#

Source form or forms identified by MolSysMT.

Type:: str or tuple of str

to_form#

Canonical target form.

Type:: str

outcome#

Fidelity classification within audited_scopes.

Type:: {‘exact’, ‘equivalent’, ‘lossy’, ‘rejected’}

audited_scopes#

Semantic scopes inspected by the preflight. ('all',) is reserved for a conversion whose complete represented state was audited.

Type:: tuple of str

is_exhaustive#

Whether the report covers every represented source semantic rather than only the named scopes.

Type:: bool

issues#

Structured semantic limitations detected by the preflight.

Type:: tuple of ConversionIssue

Examples

>>> import molsysmt as msm
>>> from molsysmt.native import Topology
>>> topology = Topology(n_atoms=1)
>>> _, report = msm.convert(
...     topology, to_form='molsysmt.Topology', return_report=True
... )
>>> report.outcome
'exact'
>>> report.is_lossy
False
>>> report.audited_scopes
('all',)

Added in version 1.0.0.

__init__(from_form, to_form, outcome, audited_scopes=('chemical_state',), is_exhaustive=False, issues=())#

Parameters:

from_form (str | tuple[str, ...])
to_form (str)
outcome (str)
audited_scopes (tuple[str, ...])
is_exhaustive (bool)
issues (tuple[ConversionIssue, ...])

Return type:

None

Methods

__init__(from_form, to_form, outcome[, ...])

Attributes

`audited_scopes`
`is_exhaustive`
`is_lossy`	Returning whether supplied semantics would be discarded.
`issues`
`from_form`
`to_form`
`outcome`