Class representations of nature’s building blocks (sknano.core.atoms)¶
Contents¶
The Atom class represents a single atom. The Atoms class is a container
class for Atom class instances. Every new atom class has a corresponding
container class.
Base classes:
Atom([element, m]) |
Base class for abstract representation of structure atom. |
Atoms([atoms, copylist, deepcopy]) |
Base class for collection of Atom objects. |
Atoms with an eXtended set of attributes:
XAtom([element, atomID, moleculeID, ...]) |
An Atom class with an eXtended set of attributes. |
XAtoms([atoms, copylist, deepcopy]) |
An eXtended Atoms class. |
Atoms for nearest-neighbor structure analysis:
KDTAtom([CN, NN, bonds]) |
An Atom class for KDTree analysis. |
KDTAtoms([atoms, copylist, deepcopy]) |
An Atoms sub-class for KDTree analysis. |
Atoms and data structures for POAV structure analysis:
POAVAtom(**kwargs) |
An Atom sub-class for POAV analysis. |
POAVAtoms([atoms, copylist, deepcopy]) |
An Atoms sub-class for POAV analysis. |
POAVAtomMixin |
Mixin class for POAVAtom. |
POAV(sigma_bonds) |
Base class for POAV analysis. |
POAV1(*args) |
POAV sub-class for POAV1 analysis. |
POAV2(*args) |
POAV sub-class for POAV2 analysis. |
POAVR(*args) |
POAV sub-class for POAVR analysis. |
Class representation of atom bonds.
Bond(atom1, atom2) |
Abstract representation of a “bond” between 2 Atom objects. |
Bonds([bonds, copylist, deepcopy]) |
Base class for collection of atom Bonds. |
Classes for molecular dynamics simulations:
Trajectory([snapshots, copylist, deepcopy]) |
Base class for trajectory analysis. |
Snapshot() |
Container class for MD data at single timestep |