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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 <boost/python.hpp>
#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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