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//------------------------------------------------------------------------------
// 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/conop/processor.hh>
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)
{ }
virtual void DoProcess(DiagnosticsPtr diag, mol::EntityHandle ent) const
{
call_method<void>(self_, "DoProcess", diag, ent);
}
DiagnosticsPtr DoProcessDefault(DiagnosticsPtr diag,
mol::EntityHandle ent) const {
return DiagnosticsPtr();
}
ProcessorPtr Copy() const {
return call_method<ProcessorPtr>(self_, "Copy");
}
virtual String ToString() const {
return call_method<String>(self_, "ToString");
}
String ToStringDefault() const { return ""; }
ProcessorPtr CopyDefault() const { return ProcessorPtr(); }
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() {
enum_<Dialect>("Dialect")
.value("PDB_DIALECT", PDB_DIALECT)
.value("CHARMM_DIALECT", CHARMM_DIALECT)
.export_values()
;
enum_<ConopAction>("ConopAction")
.value("CONOP_WARN", CONOP_WARN)
.value("CONOP_SILENT", CONOP_SILENT)
.value("CONOP_REMOVE", CONOP_REMOVE)
.value("CONOP_REMOVE_ATOM", CONOP_REMOVE_ATOM)
.value("CONOP_REMOVE_RESIDUE", CONOP_REMOVE_RESIDUE)
.value("CONOP_FATAL", CONOP_FATAL)
.export_values()
;
class_<Processor, ProcessorPtr, boost::noncopyable>("_Processor", no_init)
.def("Copy", &Processor::Copy)
.add_property("check_bond_feasibility",
&Processor::GetCheckBondFeasibility,
&Processor::SetCheckBondFeasibility)
.add_property("assign_torsions", &Processor::GetAssignTorsions,
&Processor::SetAssignTorsions)
.add_property("connect", &Processor::GetConnect,
&Processor::SetConnect)
.add_property("peptide_bonds", &Processor::GetConnectAminoAcids,
&Processor::SetConnectAminoAcids)
.add_property("connect_hetatm", &Processor::GetConnectHetatm,
&Processor::SetConnectHetatm)
.add_property("zero_occ_treatment", &Processor::GetZeroOccTreatment,
&Processor::SetZeroOccTreatment)
.def("Process", &Processor::Process,
(arg("ent"), arg("log_diags")=true))
;
class_<PyProcessor, boost::noncopyable,
boost::shared_ptr<WrappedProcessor>,
bases<Processor> >("Processor")
.def("Copy", &WrappedProcessor::CopyDefault)
.def("DoProcess", &WrappedProcessor::DoProcessDefault)
.def("ToString", &WrappedProcessor::ToStringDefault)
;
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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