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