diff --git a/modelling/pymod/_reconstruct_sidechains.py b/modelling/pymod/_reconstruct_sidechains.py index 2586ac8f7199b1ba46784b0d6b71851f346a944d..9ae6bb43fcb930ca594efb9507cac79eeca67a45 100644 --- a/modelling/pymod/_reconstruct_sidechains.py +++ b/modelling/pymod/_reconstruct_sidechains.py @@ -471,8 +471,13 @@ def ReconstructSidechains(ent, keep_sidechains=False, build_disulfids=True, if energy_function == "SCWRL4": rotamer_constructor = sidechain.SCWRL4RotamerConstructor(False) - if energy_function == "SCWRL3": + elif energy_function == "SCWRL3": rotamer_constructor = sidechain.SCWRL3RotamerConstructor(False) + elif energy_function == "VINA": + rotamer_constructor = sidechain.VINARotamerConstructor(False) + else: + raise RuntimeError("Only \"SCWRL4\", \"SCWRL3\" and \"VINA\" allowed "\ + "for energy_function") if rotamer_constructor == None: raise RuntimeError("Invalid Energy function to reconstruct sidechains!")