Get n molecules#

Counting the total number of molecules in a molecular system.

The function molsysmt.element.molecule.get_n_molecules() counts molecules satisfying given selection criteria.

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.element.molecule.get_n_molecules().

Basic usage#

Let’s count elements in the system:

import molsysmt as msm

molsys = msm.convert(msm.systems['Barnase-Barstar']['barnase_barstar.h5msm'])

Note

Demo Systems Catalog

This tutorial uses demonstration datasets provided by MolSysMT. To explore the full catalog of bundled systems, forms, and file paths, visit the Demo Systems guide.

n = msm.element.molecule.get_n_molecules(molsys)
print('Total molecules:', n)

Total molecules: 2