Are multiple molecular systems#

Checking whether a container (list or tuple) holds only valid molecular systems.

This function checks whether the input is a list or tuple and whether all its items are valid molecular systems in one of the :ref:supported forms <Introduction_Forms>.

Added in version 1.0.0.

How this function works#

API documentation

Follow this link for a detailed description of the input arguments, raised errors, and returned objects of this function: molsysmt.basic.are_multiple_molecular_systems().

Let’s show how this method works with some simple cases:

import molsysmt as msm
from molsysmt import systems

molsys_A = '2LAO'
molsys_B = systems['Trp-Cage']['1l2y.h5msm']
molsys_C = systems['T4 lysozyme L99A']['t4_lysozyme_L99A.h5msm']

msm.are_multiple_molecular_systems([molsys_A, molsys_B, molsys_C])

True

Tip

All methods defined in the molsysmt.basic module can also be invoked from the library’s top level. Hence, molsysmt.are_multiple_molecular_systems() is the same function as molsysmt.basic.are_multiple_molecular_systems().

A molecular system can also be represented as a composite form, for example a pair [Topology, Structures]. In such cases the entire pair counts as one molecular system within the container, not two separate objects.

topology = msm.convert(molsys_C, to_form='openmm.Topology')
structures = msm.convert(molsys_C, to_form='XYZ')

msm.are_multiple_molecular_systems([molsys_A, molsys_B, [topology, structures]])

True

Now consider a mixed container where at least one item is not a molecular system: the function returns False.

topology = msm.convert(molsys_B, to_form='openmm.Topology')
structures = msm.convert(molsys_C, to_form='XYZ')

msm.are_multiple_molecular_systems([molsys_A, molsys_B, [topology, structures]])

False

This function is especially useful in validation workflows where input data may be heterogeneous or come from multiple sources. For individual objects, use :func:molsysmt.basic.is_a_molecular_system.