Log automatically selected restrained atoms in Boresch
@@ -1562,6 +1562,7 @@ class Boresch(ReceptorLigandRestraint):
# Cast to Python ints to avoid type issues when passing to OpenMM
restrained_atoms = [int(i) for i in restrained_atoms]
+ logger.debug('Selected atoms to restrain: {}'.format(restrained_atoms))
return restrained_atoms
def _determine_restraint_parameters(self, sampler_states, topography):
