From 44275484239f37abf87be9030be3505a9fd3dd60 Mon Sep 17 00:00:00 2001
From: Gabriel Studer <gabriel.studer@unibas.ch>
Date: Thu, 19 Mar 2020 17:32:08 +0100
Subject: [PATCH] Python export for estimating cbeta positions
---
modules/mol/alg/pymod/wrap_mol_alg.cc | 16 ++++++++++++++++
1 file changed, 16 insertions(+)
diff --git a/modules/mol/alg/pymod/wrap_mol_alg.cc b/modules/mol/alg/pymod/wrap_mol_alg.cc
index f00a537c5..fd5b6d94d 100644
--- a/modules/mol/alg/pymod/wrap_mol_alg.cc
+++ b/modules/mol/alg/pymod/wrap_mol_alg.cc
@@ -30,6 +30,7 @@
#include <ost/mol/alg/consistency_checks.hh>
#include <ost/mol/alg/pdbize.hh>
#include <ost/mol/alg/contact_overlap.hh>
+#include <ost/mol/alg/construct_cbeta.hh>
#include <ost/export_helper/pair_to_tuple_conv.hh>
#include <ost/export_helper/vec_to_list_conv.hh>
@@ -294,6 +295,15 @@ void print_lddt_per_residue_stats_wrapper(list& scores, bool structural_checks,
return mol::alg::PrintlDDTPerResidueStats(scores_vector, structural_checks, cutoffs_size);
}
+
+geom::Vec3 cbeta_vectors(const geom::Vec3& n_pos, const geom::Vec3& ca_pos,
+ const geom::Vec3& c_pos, Real l) {
+ return mol::alg::CBetaPosition(n_pos, ca_pos, c_pos, l);
+}
+
+geom::Vec3 cbeta_residue(const ost::mol::ResidueHandle& r, Real l) {
+ return mol::alg::CBetaPosition(r, l);
+}
}
@@ -529,4 +539,10 @@ BOOST_PYTHON_MODULE(_ost_mol_alg)
def("DRMSD",&mol::alg::DRMSD,(arg("view"),arg("distance_list"),
arg("cap_distance")=5.0,arg("sequence_separation")=0));
+ def("CBetaPosition", &cbeta_vectors, (arg("n_pos"), arg("ca_pos"),
+ arg("c_pos"), arg("l")=1.5));
+ def("CBetaPosition", &cbeta_residue, (arg("r"), arg("l") = 1.5));
+
+ def("ConstructCBetas", &mol::alg::ConstructCBetas, (arg("ent"),
+ arg("include_gly")=false));
}
--
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