diff --git a/mrdna/readers/segmentmodel_from_pdb.py b/mrdna/readers/segmentmodel_from_pdb.py index ff5f925969e99c723a73bc172855ee75824e8c85..0863785937546ca47a2b7974b6904eaaeabe10a8 100644 --- a/mrdna/readers/segmentmodel_from_pdb.py +++ b/mrdna/readers/segmentmodel_from_pdb.py @@ -255,6 +255,6 @@ if __name__ == "__main__": model._clear_beads() model._generate_atomic_model(scale=1.0) - model._write_atomic_ENM( 'test-from-pdb', lattice_type="honeycomb" ) + model.write_atomic_ENM( 'test-from-pdb' ) model.atomic_simulate( outputPrefix = 'test-from-pdb' ) diff --git a/mrdna/segmentmodel.py b/mrdna/segmentmodel.py index b2f84303d2fb1039f15d7261a7b2780ccf207c5b..b80e6a0eb300bc085d0cf421e1731baf28d8d98b 100644 --- a/mrdna/segmentmodel.py +++ b/mrdna/segmentmodel.py @@ -2376,10 +2376,13 @@ class SegmentModel(ArbdModel): for s in self.strands: s.update_atomic_orientations(orientation) - def _write_atomic_ENM(self, prefix, lattice_type=None): + def write_atomic_ENM(self, prefix, lattice_type=None): ## TODO: ensure atomic model was generated already if lattice_type is None: - lattice_type = self.lattice_type + try: + lattice_type = self.lattice_type + except: + lattice_type = "square" if lattice_type == "square": enmTemplate = enmTemplateSQ @@ -2429,9 +2432,9 @@ class SegmentModel(ArbdModel): if lattice_type == 'honeycomb': correctionKey = ','.join((key,n1,n2)) assert(correctionKey in enmCorrectionsHC) - dk,dr = enmCorrectionsHC[correctionKey] - k = float(dk) - d += float(dr) + dk,dr = enmCorrectionsHC[correctionKey] + k = float(dk) + d += float(dr) i = nt1._get_atomic_index(name=n1) j = nt2._get_atomic_index(name=n2) diff --git a/mrdna/simulate.py b/mrdna/simulate.py index a735fc2aad28156466e34d33a8baa59e18edde55..054ec9133de8197f516aae1f52b782ebd9a2e073 100644 --- a/mrdna/simulate.py +++ b/mrdna/simulate.py @@ -97,6 +97,7 @@ def multiresolution_simulation( model, output_name, model.update_splines(coordinates) model._clear_beads() model._generate_atomic_model(scale=backbone_scale) + model.write_atomic_ENM( output_prefix ) model.atomic_simulate( outputPrefix = output_prefix ) ret = directory