From 531f73441ed0afb2c8b6457b24605362c5159ab3 Mon Sep 17 00:00:00 2001 From: Gabriel Studer <gabriel.studer@unibas.ch> Date: Wed, 18 Sep 2019 18:13:46 +0200 Subject: [PATCH] add VINA to default ReconstructSidechains function --- modelling/pymod/_reconstruct_sidechains.py | 7 ++++++- 1 file changed, 6 insertions(+), 1 deletion(-) diff --git a/modelling/pymod/_reconstruct_sidechains.py b/modelling/pymod/_reconstruct_sidechains.py index 2586ac8f..9ae6bb43 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!") -- GitLab