qp.analyze.molden.process_molden

qp.analyze.molden.process_molden(input_file, output_file, com)[source]

Translate atomic coordinates in a Molden file to center on a reference point.

Reads the [Atoms] Angs section of the input Molden file, subtracts the provided center of mass from all coordinates, and writes the modified file. All other sections are copied unchanged.

Parameters:

  • input_file (str) – Path to the input Molden file.

  • output_file (str) – Path for the output (centered) Molden file.

  • com (array-like of shape (3,)) – Center of mass coordinates to subtract from all atoms.

Raises:

ValueError – If the [Atoms] Angs section is not found or contains no atoms.