Copy#

Creating independent copies of molecular systems.

The function molsysmt.basic.copy() allows you to create a fully independent copy of a molecular system.

Added in version 1.0.0.

API documentation

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

Basic usage#

Let’s show how this function works using a PDB structure (181L):

import molsysmt as msm

molsys = msm.convert('181L', to_form='molsysmt.MolSys')

msm.info(molsys)

form	n_atoms	n_groups	n_components	n_chains	n_molecules	n_entities	n_waters	n_ions	n_small_molecules	n_proteins	n_structures
molsysmt.MolSys	1441	302	141	6	141	5	136	2	2	1	1

molsys_copy = msm.copy(molsys)

Tip

All methods defined in the molsysmt.basic module can also be invoked from the main level of the library. Hence, molsysmt.copy() is the same function as molsysmt.basic.copy().

Although the original and copied systems are structurally identical, they are stored as distinct Python objects:

id(molsys)!= id(molsys_copy)

True

But they represent the same molecular system:

msm.compare(molsys, molsys_copy, rule='equal')

True

msm.info(molsys_copy)

form	n_atoms	n_groups	n_components	n_chains	n_molecules	n_entities	n_waters	n_ions	n_small_molecules	n_proteins	n_structures
molsysmt.MolSys	1441	302	141	6	141	5	136	2	2	1	1