sysinfo Namespace Reference

Variables
	parser = argparse.ArgumentParser(description="Print system information")
	help
	default
	args = parser.parse_args()
	system = loos.createSystem(args.system_file)
	num_atoms = len(system)
	has_coords = system.hasCoords()
	has_charge = system[0].checkProperty(loos.Atom.chargebit)
	total_charge = system.totalCharge()
	has_mass = system[0].checkProperty(loos.Atom.massbit)
	has_bonds = system.hasBonds()
	is_periodic = system.isPeriodic()
	box = system.periodicBox()
	centroid = system.centroid()
dict	d = {}
	json_file
	sort_keys

Detailed Description

Print a bunch of useful information about the system to stdout

Alan Grossfield, 2021