mirror of
https://github.com/rdkit/rdkit.git
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2b4202867e
* - added gen_rdkit_stubs Python module to generate rdkit-stubs - added patch_rdkit_docstrings Python module to patch existing C++ sources to fix docstrings missing self parameter and add named parameters taken from C++ signatures where possible - added rdkit-stubs/CMakeLists.txt to build rdkit-stubs as part of the RDKit build - added an option to CMakeLists.txt to enable building rdkit-stubs as part of the RDKit build (defaults to OFF) * fixed CMakeLists.txt, rdkit-stubs/CMakeLists.txt and a doctest * - added missing cmp_func parameter - fixed case with overloads with optional parameters - do not trim params if expected_param_count == -1 - add dummy parameter names if we could not find any - keep into account member functions when making up parameter names - address __init__ and make_constructor __init__ functions - fix incorrectly assigned staticmethods * patched sources * address residual few remarks --------- Co-authored-by: ptosco <paolo.tosco@novartis.com>
118 lines
5.3 KiB
C++
118 lines
5.3 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<>(python::args("self")))
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.def(
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python::init<AtomMonomerInfo::AtomMonomerType, const std::string &>(
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(python::arg("self"), 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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python::args("self"))
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.def("GetMonomerType", &AtomMonomerInfo::getMonomerType,
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python::args("self"))
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.def("SetName", &AtomMonomerInfo::setName, python::args("self", "nm"))
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.def("SetMonomerType", &AtomMonomerInfo::setMonomerType,
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python::args("self", "typ"));
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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(),
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python::init<>(python::args("self")))
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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("self"), python::arg("atomName"),
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python::arg("serialNumber") = 1, python::arg("altLoc") = "",
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python::arg("residueName") = "", python::arg("residueNumber") = 0,
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python::arg("chainId") = "", python::arg("insertionCode") = "",
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python::arg("occupancy") = 1.0, 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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python::args("self"))
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.def("GetAltLoc", &AtomPDBResidueInfo::getAltLoc,
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python::return_value_policy<python::copy_const_reference>(),
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python::args("self"))
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.def("GetResidueName", &AtomPDBResidueInfo::getResidueName,
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python::return_value_policy<python::copy_const_reference>(),
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python::args("self"))
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.def("GetResidueNumber", &AtomPDBResidueInfo::getResidueNumber,
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python::args("self"))
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.def("GetChainId", &AtomPDBResidueInfo::getChainId,
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python::return_value_policy<python::copy_const_reference>(),
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python::args("self"))
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.def("GetInsertionCode", &AtomPDBResidueInfo::getInsertionCode,
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python::return_value_policy<python::copy_const_reference>(),
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python::args("self"))
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.def("GetOccupancy", &AtomPDBResidueInfo::getOccupancy,
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python::args("self"))
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.def("GetTempFactor", &AtomPDBResidueInfo::getTempFactor,
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python::args("self"))
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.def("GetIsHeteroAtom", &AtomPDBResidueInfo::getIsHeteroAtom,
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python::args("self"))
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.def("GetSecondaryStructure",
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&AtomPDBResidueInfo::getSecondaryStructure, python::args("self"))
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.def("GetSegmentNumber", &AtomPDBResidueInfo::getSegmentNumber,
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python::args("self"))
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.def("SetSerialNumber", &AtomPDBResidueInfo::setSerialNumber,
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python::args("self", "val"))
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.def("SetAltLoc", &AtomPDBResidueInfo::setAltLoc,
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python::args("self", "val"))
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.def("SetResidueName", &AtomPDBResidueInfo::setResidueName,
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python::args("self", "val"))
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.def("SetResidueNumber", &AtomPDBResidueInfo::setResidueNumber,
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python::args("self", "val"))
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.def("SetChainId", &AtomPDBResidueInfo::setChainId,
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python::args("self", "val"))
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.def("SetInsertionCode", &AtomPDBResidueInfo::setInsertionCode,
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python::args("self", "val"))
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.def("SetOccupancy", &AtomPDBResidueInfo::setOccupancy,
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python::args("self", "val"))
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.def("SetTempFactor", &AtomPDBResidueInfo::setTempFactor,
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python::args("self", "val"))
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.def("SetIsHeteroAtom", &AtomPDBResidueInfo::setIsHeteroAtom,
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python::args("self", "val"))
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.def("SetSecondaryStructure",
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&AtomPDBResidueInfo::setSecondaryStructure,
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python::args("self", "val"))
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.def("SetSegmentNumber", &AtomPDBResidueInfo::setSegmentNumber,
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python::args("self", "val"))
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;
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};
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};
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} // namespace RDKit
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void wrap_monomerinfo() { RDKit::monomerinfo_wrapper::wrap(); }
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