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.

Limitations

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