torchref.base.CCTBX_related module

CCTBX/iotbx related utilities for crystallographic calculations.

This module requires the iotbx package from CCTBX, which must be installed via conda:

conda install -c conda-forge cctbx-base

Functions in this module will raise ImportError if iotbx is not available.

torchref.base.CCTBX_related.calculate_scattering_factor_cctbx(pdb_file, hkls=None, d_min=2.0)

Calculate structure factors using CCTBX/iotbx.

Parameters:

• pdb_file (str) – Path to PDB file.

• hkls (array-like, optional) – HKL indices to filter results.

• d_min (float, optional) – Minimum d-spacing resolution (default: 2.0).

Returns:

(f_calc, idx) - calculated structure factors and their HKL indices.

Return type:

tuple

Raises:

ImportError – If iotbx is not installed.