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// $Id$
//
// Copyright (C) 2013 Greg Landrum
//
// @@ All Rights Reserved @@
// This file is part of the RDKit.
// The contents are covered by the terms of the BSD license
// which is included in the file license.txt, found at the root
// of the RDKit source tree.
//
#define NO_IMPORT_ARRAY
#include <RDBoost/python.h>
#include <string>
#include <GraphMol/RDKitBase.h>
#include <RDGeneral/types.h>
#include <GraphMol/MonomerInfo.h>
namespace python = boost::python;
namespace RDKit {
struct monomerinfo_wrapper {
static void wrap() {
std::string classDoc =
"The class to store monomer information attached to Atoms\n";
python::class_<AtomMonomerInfo>("AtomMonomerInfo", classDoc.c_str(),
python::init<>())
.def(python::init<AtomMonomerInfo::AtomMonomerType,
const std::string &>(
(python::arg("type"), python::arg("name") = "")))
.def("GetName", &AtomMonomerInfo::getName,
python::return_value_policy<python::copy_const_reference>())
.def("GetMonomerType", &AtomMonomerInfo::getMonomerType)
.def("SetName", &AtomMonomerInfo::setName)
.def("SetMonomerType", &AtomMonomerInfo::setMonomerType);
python::enum_<AtomMonomerInfo::AtomMonomerType>("AtomMonomerType")
.value("UNKNOWN", AtomMonomerInfo::UNKNOWN)
.value("PDBRESIDUE", AtomMonomerInfo::PDBRESIDUE)
.value("OTHER", AtomMonomerInfo::OTHER);
classDoc = "The class to store PDB residue information attached to Atoms\n";
python::class_<AtomPDBResidueInfo, python::bases<AtomMonomerInfo> >(
"AtomPDBResidueInfo", classDoc.c_str(), python::init<>())
.def(python::init<std::string, int, std::string, std::string, int,
std::string, std::string, double, double, bool,
unsigned int, unsigned int>(
(python::arg("atomName"), python::arg("serialNumber") = 1,
python::arg("altLoc") = "", python::arg("residueName") = "",
python::arg("residueNumber") = 0, python::arg("chainId") = "",
python::arg("insertionCode") = "", python::arg("occupancy") = 1.0,
python::arg("tempFactor") = 0.0,
python::arg("isHeteroAtom") = false,
python::arg("secondaryStructure") = 0,
python::arg("segmentNumber") = 0)))
.def("GetSerialNumber", &AtomPDBResidueInfo::getSerialNumber)
.def("GetAltLoc", &AtomPDBResidueInfo::getAltLoc,
python::return_value_policy<python::copy_const_reference>())
.def("GetResidueName", &AtomPDBResidueInfo::getResidueName,
python::return_value_policy<python::copy_const_reference>())
.def("GetResidueNumber", &AtomPDBResidueInfo::getResidueNumber)
.def("GetChainId", &AtomPDBResidueInfo::getChainId,
python::return_value_policy<python::copy_const_reference>())
.def("GetInsertionCode", &AtomPDBResidueInfo::getInsertionCode,
python::return_value_policy<python::copy_const_reference>())
.def("GetOccupancy", &AtomPDBResidueInfo::getOccupancy)
.def("GetTempFactor", &AtomPDBResidueInfo::getTempFactor)
.def("GetIsHeteroAtom", &AtomPDBResidueInfo::getIsHeteroAtom)
.def("GetSecondaryStructure",
&AtomPDBResidueInfo::getSecondaryStructure)
.def("GetSegmentNumber", &AtomPDBResidueInfo::getSegmentNumber)
.def("SetSerialNumber", &AtomPDBResidueInfo::setSerialNumber)
.def("SetAltLoc", &AtomPDBResidueInfo::setAltLoc)
.def("SetResidueName", &AtomPDBResidueInfo::setResidueName)
.def("SetResidueNumber", &AtomPDBResidueInfo::setResidueNumber)
.def("SetChainId", &AtomPDBResidueInfo::setChainId)
.def("SetInsertionCode", &AtomPDBResidueInfo::setInsertionCode)
.def("SetOccupancy", &AtomPDBResidueInfo::setOccupancy)
.def("SetTempFactor", &AtomPDBResidueInfo::setTempFactor)
.def("SetIsHeteroAtom", &AtomPDBResidueInfo::setIsHeteroAtom)
.def("SetSecondaryStructure",
&AtomPDBResidueInfo::setSecondaryStructure)
.def("SetSegmentNumber", &AtomPDBResidueInfo::setSegmentNumber)
;
};
};
}
void wrap_monomerinfo() { RDKit::monomerinfo_wrapper::wrap(); }
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