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Commit 531f7344 authored by Studer Gabriel's avatar Studer Gabriel
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add VINA to default ReconstructSidechains function

parent 07f39d29
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...@@ -471,8 +471,13 @@ def ReconstructSidechains(ent, keep_sidechains=False, build_disulfids=True, ...@@ -471,8 +471,13 @@ def ReconstructSidechains(ent, keep_sidechains=False, build_disulfids=True,
if energy_function == "SCWRL4": if energy_function == "SCWRL4":
rotamer_constructor = sidechain.SCWRL4RotamerConstructor(False) rotamer_constructor = sidechain.SCWRL4RotamerConstructor(False)
if energy_function == "SCWRL3": elif energy_function == "SCWRL3":
rotamer_constructor = sidechain.SCWRL3RotamerConstructor(False) 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: if rotamer_constructor == None:
raise RuntimeError("Invalid Energy function to reconstruct sidechains!") raise RuntimeError("Invalid Energy function to reconstruct sidechains!")
......
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