molsysmt.basic.is_a_molecular_system#

molsysmt.basic.is_a_molecular_system(molecular_system)[source]#

Verifying whether the input is a single valid molecular system.

This function checks whether molecular_system represents one valid molecular system. The input may be a single item (any supported form) or a list/tuple combining compatible items (e.g., topology + coordinates files). For sequence inputs, validity requires internal consistency such as a matching number of atoms across all items.

Parameters:: molecular_system (molecular system) – Tentative molecular system, provided as a single item or a list/tuple of items in any of the supported forms.
Returns:: True if the input encodes a single valid molecular system, False otherwise.
Return type:: bool

Notes

Supported molecular-system forms are summarized in Forms.

See also

molsysmt.basic.are_multiple_molecular_systems(): Check whether each item in a container is a valid molecular system.
molsysmt.basic.get_form(): Retrieve the form of a molecular system.

Examples

>>> import molsysmt as msm
>>> from molsysmt import systems
>>> topology = systems['pentalanine']['pentalanine.prmtop']
>>> structures_A = systems['pentalanine']['pentalanine.inpcrd']
>>> structures_B = systems['chicken villin HP35']['traj_chicken_villin_HP35_solvated.dcd']
>>> msm.basic.is_a_molecular_system([topology, structures_A])
True
>>> msm.basic.is_a_molecular_system([topology, structures_B])
False

Tutorial with more examples

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

Added in version 1.0.0.