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## ShapeComplementarity

Calculates the Lawrence & Coleman shape complementarity using a port of the original Fortran code from CCP4's sc. Symmetry aware. Can be calculated across a jump (default behavior) or the two surfaces can be specified by explicitly providing lists of the residues making up each surface.

Should work with most ligands via Lucas Nivon's recent commit.

Set write_int_area to add the SC interface area to the scorefile. Use sym_dof_name instead of jump for multicomponent symmetries.

<ShapeComplementarity name="(&string)" min_sc="(0.5 &Real)" min_interface="(0 &Real)" verbose="(0 &bool)" quick="(0 &bool)" jump="(1 &int)" sym_dof_name="('' &string)" residues1="(comma-separated list)" residues2="(comma-separated list)" residue_selector1="('' &string)" residue_selector2="('' &string)" write_int_area="(1 &bool)" write_median_dist="(0 &bool)" max_median_dist="(1000 &Real)"/>
• min_sc - The filter fails if the calculated sc is less than the given value.
• min_interface - The filter fails is the calculated interface area is less than the given value
• verbose - If true, print extra calculation details to the tracer
• quick - If true, do a quicker, less accurate calculation by reducing the density.
• jump - For non-symmetric poses, which jump over which to calculate the interface.
• sym_dof_name - For symmetric poses, which dof over which to calculate the interface.
• residues1 & residues2 - Explicitly set which residues are on each side of the interface (both symmetric and non-symmetric poses.)
• residue_selector1 & residue_selector2 - Explicitly set which residues are on each side of the interface using residue_selectors.
• write_int_area - If true, write interface area to scorefile.
• write_median_dist - If true, write interface median distance to scorefile.
• max_median_dist - The filter fails is the calculated median distance between the molecular surfaces is greater than the given value.