Package schrodinger :: Package application :: Package matsci :: Package nano :: Module sheet :: Class HoneycombCell

Class HoneycombCell

object --+
         |
        HoneycombCell

Manage cells in the honeycomb lattice.

Instance Methods

[hide private]

__init__(self, unit_cell_structure, center, growindex1, growindex2)
Create an instance.

createCell(self)
Make a cell.

findNeighboringCells(self, cells, deltas)
For the current cell find the neighboring cells.

makeFragment(self, redundantatoms)
Create the cell fragment to be merged with the honeycomb lattice.

determineLatticeNumbering(self, latticelen)
Determine the map of cell fragment unit cell atom indicies to lattice atom indicies.

Inherited from object: __delattr__, __format__, __getattribute__, __hash__, __new__, __reduce__, __reduce_ex__, __repr__, __setattr__, __sizeof__, __str__, __subclasshook__

Properties

[hide private]

Inherited from object: __class__

Method Details

[hide private]

init(self, unit_cell_structure, center, growindex1, growindex2)
(Constructor)

Create an instance.

Parameters:

unit_cell_structure (schrodinger.structure.Structure) - unit cell structure
center (numpy.array) - center of cell
growindex1 (int) - index along first grow vector
growindex2 (int) - index along second grow vector

Overrides: object.__init__

findNeighboringCells(self, cells, deltas)

For the current cell find the neighboring cells.

Parameters:

cells (OrderedDict)
deltas (list of tuples)

makeFragment(self, redundantatoms)

Create the cell fragment to be merged with the honeycomb lattice.

Parameters:

redundantatoms (list of ints) - indicies of redundant atoms present in the cell

determineLatticeNumbering(self, latticelen)

Determine the map of cell fragment unit cell atom indicies to lattice atom indicies.

Parameters:

latticelen (int) - current number of atoms in lattice

Class HoneycombCell

__init__(self, unit_cell_structure, center, growindex1, growindex2) (Constructor)

findNeighboringCells(self, cells, deltas)

makeFragment(self, redundantatoms)

determineLatticeNumbering(self, latticelen)

init(self, unit_cell_structure, center, growindex1, growindex2)
(Constructor)