Write Summary

Description

Write a summary of the series of structures given as input. The output file contains the following quantities for each structure:

  1. Step of the structure in the input sequence.
  2. Energy. If energy is not available, then zero is output. The report lines are ordered for increasing energy.
  3. a, b, c. The unit cell vectors.
  4. alpha, beta, gamma. The unit cell angles.
  5. Space group symbol, or column not present if no symbol.

Input Ports

structure_in MoleculeType Molecular structure data. If the structures contains a global scalar data, it is reported as the structure energy value.

Parameters

Output file file browser Set the report filename (.dat).
Enable toggle Enable the structure accumulation.
Clear button Clear the list of accumulated structures.
Status text label Status of loading and writing.
Write file button Write the accumulated information.

Output Ports

None
Return to index