molsysmt.basic.has_attribute#

molsysmt.basic.has_attribute(molecular_system, attribute, include_none=False, structure_indices='all', chemical_state='reference', skip_digestion=False)[source]#

Checking whether a molecular system has a specific attribute.

This function returns True if the given attribute is available for the input molecular system, and False otherwise. Availability depends on the form-specific backend and the global attribute registry.

Parameters:

  • molecular_system (molecular system) – Molecular system to analyze, in any of the supported forms.

  • attribute (str) – Name of the attribute to check.

  • include_none (bool, default False) – Whether to consider attributes currently holding None as available. If True, an attribute that exists but is None will return True.

  • structure_indices (int, tuple, list, numpy.ndarray or 'all', default 'all') – Structures used when chemical_state='structure' resolves state-dependent availability.

  • chemical_state ({'reference', 'structure'} or int, default 'reference') – Chemical state used to resolve state-dependent attribute availability. 'structure' uses the unique state associated with structure_indices.

  • skip_digestion (bool, default False) –

    Whether to skip MolSysMT’s internal argument digestion mechanism.

    MolSysMT includes a built-in digestion system that validates and normalizes function arguments. This process checks types, shapes, and values, and automatically adjusts them when possible to meet expected formats.

    Setting skip_digestion=True disables this process, which may improve performance in workflows where inputs are already validated. Use with caution: only set this to True if you are certain all input arguments are correct and consistent.

Returns:

True if the attribute is available in the molecular system, False otherwise.

Return type:

bool

Raises:

  • NotSupportedFormError – If the molecular system has a form that is not supported.

  • ArgumentError – If input arguments are invalid or inconsistent.

Notes

  • Supported molecular-system forms are summarized in Items and Forms.

  • Selection strings must follow one of the syntaxes described in Selection syntaxes.

  • For native multi-state systems, chemical_state resolves availability without changing the topology’s reference state.

  • Explicit integer state selection currently requires a native Topology or MolSys.

See also

molsysmt.basic.get_attributes()

Retrieve the list of available attributes in a molecular system.

molsysmt.basic.get()

Retrieve values of specific attributes from a molecular system.

Examples

>>> import molsysmt as msm
>>> from molsysmt import systems
>>> molsys = msm.convert(systems['T4 lysozyme L99A']['181l.h5msm'])
>>> msm.has_attribute(molsys, 'box')
True
>>> msm.has_attribute(molsys, 'forcefield')
False

Tutorial with more examples

See the following tutorial for a practical demonstration of how to use this function, along with additional examples: Has attribute.

Added in version 1.0.0.

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