From 8b9685b430b82d004afcfc378cbcf46c35017687 Mon Sep 17 00:00:00 2001
From: Gerardo Tauriello <gerardo.tauriello@unibas.ch>
Date: Fri, 21 Jul 2017 14:37:12 +0200
Subject: [PATCH] Export useful conop functions.
---
modules/conop/pymod/export_processor.cc | 20 ++++++++++++++++++--
1 file changed, 18 insertions(+), 2 deletions(-)
diff --git a/modules/conop/pymod/export_processor.cc b/modules/conop/pymod/export_processor.cc
index 27317133e..1f9a74281 100644
--- a/modules/conop/pymod/export_processor.cc
+++ b/modules/conop/pymod/export_processor.cc
@@ -24,6 +24,9 @@ using namespace ost;
using namespace ost::conop;
using namespace boost::python;
+// WRAPPERS
+namespace {
+
struct PyProcessor : public Processor {};
struct WrappedProcessor : public PyProcessor, public wrapper<WrappedProcessor> {
WrappedProcessor(PyObject* self): self_(self)
@@ -48,6 +51,13 @@ struct WrappedProcessor : public PyProcessor, public wrapper<WrappedProcessor> {
PyObject* self_;
};
+void (*AssignBackboneTorsionsChain)(mol::ChainHandle) = &AssignBackboneTorsions;
+void (*AssignBackboneTorsionsResList)(mol::ResidueHandleList)
+ = &AssignBackboneTorsions;
+void (*AssignBackboneTorsionsRes)(mol::ResidueHandle, mol::ResidueHandle,
+ mol::ResidueHandle) = &AssignBackboneTorsions;
+
+} // anon ns
void export_processor() {
@@ -84,6 +94,12 @@ void export_processor() {
.def("DoProcess", &WrappedProcessor::DoProcessDefault)
.def("ToString", &WrappedProcessor::ToStringDefault)
;
- def("IsBondFeasible", &IsBondFeasible);
+ def("AssignBackboneTorsions", AssignBackboneTorsionsChain, (arg("chain")));
+ def("AssignBackboneTorsions", AssignBackboneTorsionsResList,
+ (arg("residues")));
+ def("AssignBackboneTorsions", AssignBackboneTorsionsRes,
+ (arg("prev"), arg("res"), arg("next")));
+ def("IsBondFeasible", &IsBondFeasible, (arg("atom_a"), arg("atom_b")));
+ def("GetUnknownAtomsOfResidue", &GetUnknownAtomsOfResidue,
+ (arg("residue"), arg("compound"), arg("strict_hydrogens")=false));
}
-
--
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