Hi I'm trying to apply a restraint to keep fixed the CA of a specific residue using a Gaussian form. This mathematical form of restraints accept four arguments:
forms.Gaussian(group, feature, mean, stdev)
mean and stdev are defined by me according to my system. In the `feature` I could use features.ZCoordinate(*atom_ids).
But I`m struggling with the group argument. I think the group is a physical restraints type and I have defined the type `z_coord_type', but I always get an error from MODELLER/10.4.
* rsr.add(forms.Gaussian(group=physical.z_coordinate,AttributeError: 'module' object has no attribute 'z_coordinate'*
Am I doing this right? Below I include my script file.
Thank you in advance.
*from modeller import *from modeller.automodel import *from modeller.physical import PhysicalTypez_coord_type = PhysicalType(99, 'z_coordinate')import syslog.verbose()env = Environ()class MyModel(AutoModel): def special_restraints(self, aln): rsr = self.restraints at = self.atoms rsr.add(forms.Gaussian(group=physical.z_coordinate, feature=features.ZCoordinate(at['CA:25:A']), mean=193.8, stdev=0.1)) a = MyModel(env, alnfile='multi-co.ali', knowns=('HPI1_fit'), sequence='multi', assess_methods=(assess.DOPE,assess.GA341))a.starting_model = 1a.ending_model = 10a.make()*