mirror of
https://github.com/rdkit/rdkit.git
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92 lines
4.2 KiB
C++
92 lines
4.2 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 =
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"The class to store monomer information attached to Atoms\n";
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python::class_<AtomMonomerInfo>("AtomMonomerInfo", classDoc.c_str(),
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python::init<>())
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.def(python::init<AtomMonomerInfo::AtomMonomerType,
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const std::string &>(
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(python::arg("type"), 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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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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classDoc = "The class to store PDB residue information attached to Atoms\n";
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python::class_<AtomPDBResidueInfo, python::bases<AtomMonomerInfo> >(
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"AtomPDBResidueInfo", classDoc.c_str(), python::init<>())
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.def(python::init<std::string, int, std::string, std::string, int,
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std::string, std::string, double, double, bool,
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unsigned int, unsigned int>(
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(python::arg("atomName"), python::arg("serialNumber") = 1,
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python::arg("altLoc") = "", python::arg("residueName") = "",
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python::arg("residueNumber") = 0, python::arg("chainId") = "",
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python::arg("insertionCode") = "", 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,
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python::return_value_policy<python::copy_const_reference>())
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.def("GetResidueName", &AtomPDBResidueInfo::getResidueName,
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python::return_value_policy<python::copy_const_reference>())
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.def("GetResidueNumber", &AtomPDBResidueInfo::getResidueNumber)
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.def("GetChainId", &AtomPDBResidueInfo::getChainId,
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python::return_value_policy<python::copy_const_reference>())
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.def("GetInsertionCode", &AtomPDBResidueInfo::getInsertionCode,
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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",
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&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",
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&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() { RDKit::monomerinfo_wrapper::wrap(); }
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