molsysmt.basic.get_conversion_report#

molsysmt.basic.get_conversion_report(molecular_system, to_form='molsysmt.MolSys', selection='all', structure_indices='all', syntax='MolSysMT', skip_digestion=False)[source]#

Getting a conversion preflight report without creating the destination.

Parameters:

  • molecular_system (molecular system) – Molecular system in any supported MolSysMT form, or a composition of forms.

  • to_form (str, pathlib.Path or list, default='molsysmt.MolSys') – Target form name or output filename. Default is ‘molsysmt.MolSys’. A list returns one report per target, in the requested order.

  • selection (str, list, tuple or numpy.ndarray, default='all') – Selection of atoms to be converted. Default is ‘all’.

  • structure_indices (int, list, tuple or numpy.ndarray, default='all') – Structure indices (0-based) to be converted. Default is ‘all’.

  • syntax (str, default='MolSysMT') – Selection syntax. Default is ‘MolSysMT’.

  • skip_digestion (bool, default=False) – Whether to skip argument digestion. Default is False.

Returns:

Immutable reports with outcome, detected issues, audited scopes and is_exhaustive. Source files may be read, but the source is not mutated and no destination file is created or overwritten.

Return type:

ConversionReport or list of ConversionReport

Raises:

  • ArgumentError – If arguments or explicit structure indices are invalid.

  • FormatError – If inspecting a source encounters an unsupported file encoding.

Notes

Uses the same preflight as convert(strict=True) and convert(return_report=True). A report without detected losses is a preservation guarantee only within its audited scopes. Check is_exhaustive before drawing broader conclusions. This is not a test of converter availability, dependency availability or successful writing. It does not accept converter-specific options such as ctfile_version or discard_properties; these remain arguments of convert.

See also

convert

Convert a system, optionally rejecting detected losses.

ConversionReport

Inspect the report contract and serialization.

Examples

>>> import molsysmt as msm
>>> from molsysmt.native import Structures
>>> molsys = Structures()
>>> report = msm.get_conversion_report(molsys, to_form='molsysmt.StructuresDict')
>>> report.to_form, report.is_exhaustive, report.is_lossy
('molsysmt.StructuresDict', True, False)

Tutorial with more examples

See Getting conversion reports for preflight limitations.

Added in version 1.0.0.