This PR adds to matchmaps and matchmaps.mr the option the parameter --unmasked-radius.
Using this flag does not change the behavior of the main difference map produced by these utilities. It does, however, change the behavior of the _unmasked difference map. That map will now contain voxels up to --unmasked-radius Angstroms away from the protein model. This change will help in the identification of bound ligands via matchmaps; bound ligands, by definition, lie outside of the protein model, and as such sometimes get solvent masked away by matchmaps!
This PR adds to
matchmaps
andmatchmaps.mr
the option the parameter--unmasked-radius
.Using this flag does not change the behavior of the main difference map produced by these utilities. It does, however, change the behavior of the
_unmasked
difference map. That map will now contain voxels up to--unmasked-radius
Angstroms away from the protein model. This change will help in the identification of bound ligands via matchmaps; bound ligands, by definition, lie outside of the protein model, and as such sometimes get solvent masked away by matchmaps!