Apply Symmetries

Description

Compute new atoms positions from the space group of the input molecule, if present. If the resulting molecule contains duplicated atoms they are removed. Optionally the unit cell can be filled taking care of positions normally occupied by unit cell translation and replication.

Input Ports

structure_in MoleculeType Molecular structure data eventually containing a valid space group symbol.

Parameters

Space Group Symbol output text field The space group symbol as read from the structure_in field.
Fill unit cell toggle If set the unit cell is filled also in positions normally occupied by unit cell translation and replication.
Disable symmetry computation toggle If set the symmetry operations are disabled.
Force symmetry group toggle If set the symmetry group is taken from the text field below and not from the structure_in.
Forced Space Group input text field The space group symbol to be used instead of the one form structure_in.

Output Ports

structure_out MoleculeType Molecular structure with symmetry positions filled.

Example

stm4-examples/Apply_SymmetriesEx.v

See also

Limitations

For some XYZ symmetry expressions combined with lattice (-1) you obtain the error: illegal lattice translation (3). After this error appears, the module no longer works due to some internal data corruption. You should exit and reenter STM4.

Return to index