Replicate Lattice

Description

Replicate the molecule unit cell along the three base vectors. It removes duplicated atoms, ie. atoms that due to duplication coincide with existing ones. Optionally recompute bonds and display the replicated unit cell borders.

If a Cube volumetric data is present, it is replicated also.

Input Ports

structure_in MoleculeType Molecular structure data with unit cell information.
cube_in Field_Unif The cube data. Beware that the uniform field has been skewed, using xform, to match the unit cell.

Parameters

base vector a (or b or c) slider Number of replications along the indicated unit cell base vector.
reverse toggle Reverse the direction of replication along the corresponding unit cell base vector.
Unit Cell borders radio buttons Select how the unit cell borders are rendered on screen:
No Unit Cell
No unit cell borders are visible
Single Unit Cell
Only the base (unreplicated) unit cell is visible
Line Replications
The borders of the base and replicated unit cells are rendered with lines
Dashed Replications
The borders of the replicated unit cells are rendered with dashed lines, the base one is rendered with solid lines
Black toggle If set draw the unit cell borders black, otherwise white.
Shift back toggle If set moves the origin of the unit cell back from the center of the true unit cell back to the correct origin.
Replicate Lattice Bonds The Compute Bonds module Recompute bonds.

Output Ports

replicated_structure MoleculeType Replicated structure data.
replicated_cube Field_Unif The replicated cube data. Beware that the uniform field has been skewed, using xform, to match the replicated unit cell.
unit_cell DefaultObject The renderable version of the replicated unit cells. The node data is set to RGB white or black.

See also

Limitations

It is not entirely clear how to replicate volumetric data. The interpretation implemented could be changed by a compile time constant.

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