torchref.cli.phased_difference_map module

Command-line script for computing phased difference and extrapolated map coefficients from dark/light crystallographic data.

Uses the same pipeline as torchref.difference-refine but performs no refinement — the input models are used as-is to compute phases, scale factors, and all flavours of extrapolated structure-factor amplitudes. The result is a single MTZ file containing observed, calculated, difference, and extrapolated columns.

Examples

# Basic usage
torchref.phased-difference-map \
    -dm dark.pdb -lm light.pdb \
    -dsf dark.mtz -lsf light.mtz \
    --fraction 0.37 -o results.mtz

# With resolution cutoff and restraints
torchref.phased-difference-map \
    -dm dark.pdb -lm light.pdb \
    -dsf dark.mtz -lsf light.mtz \
    --fraction 0.37 --dmin 1.7 \
    --cif ligand.cif -o results.mtz

torchref.cli.phased_difference_map.main()[source]