molsysmt.physchem.get_surface_area

molsysmt.physchem.get_surface_area(molecular_system, element='group', selection='all', syntax='MolSysMT', definition='collantes', skip_digestion=False)

Getting standard surface area values for elements in a molecular system.

Parameters:

• molecular_system (molecular system) – Molecular system in any supported MolSysMT format.

• element (str, default='group') – Structural element level to query (‘atom’, ‘group’, ‘component’, ‘molecule’, ‘chain’, ‘entity’).

• selection (str, list, tuple, or numpy.ndarray, default='all') – Selection string or boolean/integer array specifying elements.

• syntax (str, default='MolSysMT') – Selection syntax used to evaluate selection (e.g., ‘MolSysMT’, ‘MDTraj’).

• definition (object, default='collantes') – Argument definition.

• skip_digestion (bool, default=False) – Whether to skip MolSysMT’s internal argument digestion mechanism.

Returns:

List of surface area values in nm^2 for each selected element.

Return type:

list

Added in version 1.0.0.