Working with MTZ files

TRANSLOCATION allows modification of intensities or structure factors.

Work with MTZ files requires specification of labels used. TRANSLOCATION does not fill the original values with new calculated values. Instead, it adds two new columns (including sigmas) with new appendix (e.g. FP_NEW).

Intensities

Example:

python3 -m translocation -o new_file.mtz --mtz_I file_with_intensities.mtz --I_label I_cryst --SIGI_label SIGI_cryst --k1 0.09 --fc1 0.4 0.3 0.0 --k2 0.13 --fc2 ...

The new_file.mtz file will contain all original information, but also new columns I_label_new and SIGI_label_new. These are to be used in CTRUNCATE or in the refinement.

Structure factors

Example:

python3 -m translocation -o new_file.mtz --mtz_F file_with_intensities.mtz --F_label F_cryst --SIGF_label SIGF_cryst --k1 0.09 --fc1 0.4 0.3 0.0 --k2 0.13 --fc2 ...

As previously, the new_file.mtz file will contain all original information, but also new columns F_label_new and SIGF_label_new. These are to be used in the refinement.