sknano.core.atoms.EnergyAtoms

class sknano.core.atoms.EnergyAtoms(atoms=None, casttype=True, **kwargs)

An Atoms sub-class for EnergyAtoms.

A container class for class:EnergyAtom objects.

Parameters:

atoms : {None, sequence, EnergyAtoms}, optional

if not None, then a list of EnergyAtom instance objects or an existing EnergyAtoms instance object.

Attributes

M	Total mass of Atoms.
Natoms	Number of atoms in Atoms.
elements	ndarray of Atom.elements in Atoms.
fmtstr
kinetic_energies	ndarray of EnergyAtom.ke.
masses	ndarray of Atom.masss in Atoms.
potential_energies	ndarray of EnergyAtom.pe.
symbols	ndarray of Atom.symbols in Atoms.
total_energies	ndarray of EnergyAtom.etotal.

Methods

append(atom)
clear()
copy()
count(item)
extend(other)
filter(condition[, invert])	Filter Atoms by condition.
filtered(condition[, invert])	Return new list of Atoms filtered by condition.
get_atoms([asarray])	Return list of Atoms.
getatomattr(attr)	Get ndarray of atom attributes attr.
index(item, *args)
insert(i, item)
mapatomattr([from_attr, to_attr, attrmap])	Set/update atom attribute from another atom attribute with dict.
pop([i])
remove(item)
reverse()
rezero([epsilon])	Set values with absolute value less than epsilon to zero.
rotate(**kwargs)	Rotate Atom vectors.
sort([key, reverse])
todict()
translate(t[, fix_anchor_points])	Translate Atom vectors by Vector t.