molsysmt.basic.contains#

molsysmt.basic.contains(molecular_system, selection='all', syntax='MolSysMT', skip_digestion=False, **kwargs)[source]#

Checking whether a molecular system contains specific elements or satisfies conditions.

This function returns a boolean indicating whether the molecular system, or a selected subset of it, satisfies a set of conditions expressed via keyword arguments. Each keyword corresponds to an attribute to check, and its value specifies the condition to apply.

Parameters:

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

  • 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’).

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

Returns:

True if all specified conditions are satisfied by the selected subset of the system; otherwise, False.

Return type:

bool

Raises:

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

  • ArgumentError – If input arguments are invalid or inconsistent.

Notes

See also

molsysmt.basic.select()

Select elements from a molecular system.

molsysmt.basic.is_composed_of()

Check if a molecular system is composed of specific types of elements.

Examples

>>> import molsysmt as msm
>>> molsys = msm.systems['T4 lysozyme L99A']['181l.h5msm']
>>> msm.contains(molsys, waters=True, ions=True)
True
>>> msm.contains(molsys, selection='atom_name=="CL"')
True
>>> msm.contains(molsys, selection='molecule_type!="water"', waters=True)
False

User guide

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

Added in version 1.0.0.

On this page