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bioformats.py
export_accessibility.cc 4.64 KiB
//------------------------------------------------------------------------------
// This file is part of the OpenStructure project <www.openstructure.org>
//
// Copyright (C) 2008-2020 by the OpenStructure authors
//
// This library is free software; you can redistribute it and/or modify it under
// the terms of the GNU Lesser General Public License as published by the Free
// Software Foundation; either version 3.0 of the License, or (at your option)
// any later version.
// This library is distributed in the hope that it will be useful, but WITHOUT
// ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS
// FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more
// details.
//
// You should have received a copy of the GNU Lesser General Public License
// along with this library; if not, write to the Free Software Foundation, Inc.,
// 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA
//------------------------------------------------------------------------------
#include <boost/python.hpp>
#include <ost/mol/alg/accessibility.hh>
using namespace boost::python;
namespace{
Real WrapAccessibilityHandle(ost::mol::EntityHandle& ent,
Real probe_radius,
bool include_hydrogens,
bool include_hetatm,
bool include_water,
bool oligo_mode,
const String& selection,
const String& asa_abs,
const String& asa_rel,
const String& asa_atom,
ost::mol::alg::AccessibilityAlgorithm algorithm) {
return ost::mol::alg::Accessibility(ent, probe_radius, include_hydrogens,
include_hetatm, include_water, oligo_mode,
selection, asa_abs, asa_rel, asa_atom, algorithm);
}
Real WrapAccessibilityView(ost::mol::EntityView& ent,
Real probe_radius,
bool include_hydrogens,
bool include_hetatm,
bool include_water,
bool oligo_mode,
const String& selection,
const String& asa_abs, const String& asa_rel,
const String& asa_atom,
ost::mol::alg::AccessibilityAlgorithm algorithm) {
return ost::mol::alg::Accessibility(ent, probe_radius, include_hydrogens,
include_hetatm, include_water, oligo_mode,
selection, asa_abs, asa_rel, asa_atom, algorithm);
}
} // ns
void export_accessibility() {
enum_<ost::mol::alg::AccessibilityAlgorithm>("AccessibilityAlgorithm")
.value("NACCESS", ost::mol::alg::NACCESS) .value("DSSP", ost::mol::alg::DSSP)
.export_values()
;
def("Accessibility", WrapAccessibilityHandle, (arg("ent"),
arg("probe_radius")=1.4,
arg("include_hydrogens")=false,
arg("include_hetatm")=false,
arg("include_water")=false,
arg("oligo_mode")=false,
arg("selection")="",
arg("asa_abs")="asaAbs",
arg("asa_rel")="asaRel",
arg("asa_atom")="asaAtom",
arg("algorithm")=ost::mol::alg::NACCESS));
def("Accessibility", WrapAccessibilityView, (arg("ent"),
arg("probe_radius")=1.4,
arg("include_hydrogens")=false,
arg("include_hetatm")=false,
arg("include_water")=false,
arg("oligo_mode")=false,
arg("selection")="",
arg("asa_abs")="asaAbs",
arg("asa_rel")="asaRel",
arg("asa_atom")="asaAtom",
arg("algorithm")=ost::mol::alg::NACCESS));
}