Restraints.unpick_redundant() — unselect redundant restraints

This unselects those cosine dihedral angle restraints (restraint_type = 'DIHEDRAL') that operate on the same atoms as any other restraints on a dihedral angle or a pair of dihedral angles. Such restraints include the MODELLER 'PHI_DIHEDRAL', 'PSI_DIHEDRAL', 'OMEGA_DIHEDRAL', 'CHI1_DIHEDRAL', 'CHI2_DIHEDRAL', 'CHI3_DIHEDRAL', 'CHI4_DIHEDRAL', 'PHI_PSI_CLASS', 'MRFP_DIHEDRAL', and 'PHI_PSI_BINORMAL' dihedral angle restraints, as well as the 2nd, 3rd, etc. cosine dihedral angle restraints on the same atoms; the improper dihedral angle restraints are not considered here. For this command to work properly, the cosine dihedral angle restraints must be constructed before any other dihedral angle restraints. This functionality is needed because some of the CHARMM cosine terms are sometimes duplicated by other CHARMM cosine terms as well as by MODELLER homology-derived mainchain and sidechain dihedral and bi-dihedral angle restraints. When using the standard automodel class, the redundant CHARMM terms are always removed. See also Restraints.condense().

Automatic builds 2017-02-17