From 061e4b6c491e7055afe73b717cf4ff9dbfb637fd Mon Sep 17 00:00:00 2001
From: Rafal Gumienny <guma44@gmail.com>
Date: Fri, 23 Feb 2018 10:57:26 +0100
Subject: [PATCH] feat: SCHWED-3126 Expose RemoveAtoms, MapNonStandardResidues
and CleanUpElementColumn to Python
---
modules/mol/alg/pymod/export_molck.cc | 19 ++++++++++++++++---
1 file changed, 16 insertions(+), 3 deletions(-)
diff --git a/modules/mol/alg/pymod/export_molck.cc b/modules/mol/alg/pymod/export_molck.cc
index 3549e55a8..e5e27dac5 100644
--- a/modules/mol/alg/pymod/export_molck.cc
+++ b/modules/mol/alg/pymod/export_molck.cc
@@ -117,8 +117,21 @@ void export_Molck()
.def_readwrite("rm_zero_occ_atoms", &MolckSettings::rm_zero_occ_atoms)
.def_readwrite("colored", &MolckSettings::colored)
.def_readwrite("map_nonstd_res", &MolckSettings::map_nonstd_res)
- .def_readwrite("assign_elem", &MolckSettings::assign_elem)
- ;
+ .def_readwrite("assign_elem", &MolckSettings::assign_elem);
+
+ def("MapNonStandardResidues", &MapNonStandardResidues, (arg("ent"),
+ arg("lib")));
+
+ def("RemoveAtoms", &RemoveAtoms, (arg("ent"),
+ arg("lib"),
+ arg("rm_unk_atoms")=false,
+ arg("rm_non_std")=false,
+ arg("rm_hyd_atoms")=true,
+ arg("rm_oxt_atoms")=false,
+ arg("rm_zero_occ_atoms")=false,
+ arg("colored")=false));
+
+ def("CleanUpElementColumn", &CleanUpElementColumn, (arg("ent"), arg("lib")));
def("Molck", &Molck, (arg("ent"), arg("lib"), arg("settings")));
-}
\ No newline at end of file
+}
--
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