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// Copyright (c) 2015-2018, Novartis Institutes for BioMedical Research Inc.
// All rights reserved.
//
// Redistribution and use in source and binary forms, with or without
// modification, are permitted provided that the following conditions are
// met:
//
// * Redistributions of source code must retain the above copyright
// notice, this list of conditions and the following disclaimer.
// * Redistributions in binary form must reproduce the above
// copyright notice, this list of conditions and the following
// disclaimer in the documentation and/or other materials provided
// with the distribution.
// * Neither the name of Novartis Institutes for BioMedical Research Inc.
// nor the names of its contributors may be used to endorse or promote
// products derived from this software without specific prior written
// permission.
//
// THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
// "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
// LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR
// A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT
// OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
// SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT
// LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,
// DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY
// THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
// (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
// OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
//
#ifndef RD_WRAPPED_PROPS_H
#define RD_WRAPPED_PROPS_H
#include <RDBoost/python.h>
#include <RDBoost/pyint_api.h>
#include <RDBoost/Wrap.h>
#include <RDGeneral/Dict.h>
#include <algorithm>
namespace RDKit {
template <class T>
inline const char *GetTypeName() {
// PRECONDITION(0, "Unregistered c++ type");
return "unregistered C++ type";
}
template <>
inline const char *GetTypeName<double>() {
return "a double value";
}
template <>
inline const char *GetTypeName<int>() {
return "an integer value";
}
template <>
inline const char *GetTypeName<unsigned int>() {
return "an unsigned integer value";
}
template <>
inline const char *GetTypeName<bool>() {
return "a True or False value";
}
template <class T, class U>
bool AddToDict(const U &ob, boost::python::dict &dict, const std::string &key) {
T res;
try {
if (ob.getPropIfPresent(key, res)) {
dict[key] = res;
}
} catch (std::bad_any_cast &) {
return false;
}
return true;
}
template <class T>
boost::python::dict GetPropsAsDict(const T &obj, bool includePrivate,
bool includeComputed,
bool autoConvertStrings = true) {
boost::python::dict dict;
auto &rd_dict = obj.getDict();
auto &data = rd_dict.getData();
STR_VECT keys = obj.getPropList(includePrivate, includeComputed);
for (auto &rdvalue : data) {
if (std::find(keys.begin(), keys.end(), rdvalue.key) == keys.end())
continue;
try {
const auto tag = rdvalue.val.getTag();
switch (tag) {
case RDTypeTag::IntTag:
dict[rdvalue.key] = from_rdvalue<int>(rdvalue.val);
break;
case RDTypeTag::DoubleTag:
dict[rdvalue.key] = from_rdvalue<double>(rdvalue.val);
break;
case RDTypeTag::StringTag:
{
auto value = from_rdvalue<std::string>(rdvalue.val);
if (autoConvertStrings) {
// Auto convert strings to ints and double if possible
int ivalue;
if (boost::conversion::try_lexical_convert(value, ivalue)) {
dict[rdvalue.key] = ivalue;
break;
}
double dvalue;
if (boost::conversion::try_lexical_convert(value, dvalue)) {
dict[rdvalue.key] = dvalue;
break;
}
}
dict[rdvalue.key] = value;
}
break;
case RDTypeTag::FloatTag:
dict[rdvalue.key] = from_rdvalue<float>(rdvalue.val);
break;
case RDTypeTag::BoolTag:
dict[rdvalue.key] = from_rdvalue<bool>(rdvalue.val);
break;
case RDTypeTag::UnsignedIntTag:
dict[rdvalue.key] = from_rdvalue<unsigned int>(rdvalue.val);
break;
case RDTypeTag::AnyTag:
// we skip these for now
break;
case RDTypeTag::VecDoubleTag:
dict[rdvalue.key] = from_rdvalue<std::vector<double>>(rdvalue.val);
break;
case RDTypeTag::VecFloatTag:
dict[rdvalue.key] = from_rdvalue<std::vector<float>>(rdvalue.val);
break;
case RDTypeTag::VecIntTag:
dict[rdvalue.key] = from_rdvalue<std::vector<int>>(rdvalue.val);
break;
case RDTypeTag::VecUnsignedIntTag:
dict[rdvalue.key] =
from_rdvalue<std::vector<unsigned int>>(rdvalue.val);
break;
case RDTypeTag::VecStringTag:
dict[rdvalue.key] =
from_rdvalue<std::vector<std::string>>(rdvalue.val);
break;
case RDTypeTag::EmptyTag:
dict[rdvalue.key] = boost::python::object();
break;
default:
std::string message =
std::string(
"Unhandled property type encountered for property: ") +
rdvalue.key;
UNDER_CONSTRUCTION(message.c_str());
}
} catch (std::bad_any_cast &) {
// C++ datatypes can really be anything, this just captures mislabelled
// data, it really shouldn't happen
std::string message =
std::string("Unhandled type conversion occured for property: ") +
rdvalue.key;
UNDER_CONSTRUCTION(message.c_str());
}
}
return dict;
}
template <class RDOb, class T>
T GetProp(const RDOb *ob, const std::string &key) {
T res;
try {
if (!ob->getPropIfPresent(key, res)) {
PyErr_SetString(PyExc_KeyError, key.c_str());
throw python::error_already_set();
}
return res;
} catch (const std::exception &e) {
throw ValueErrorException(std::string("key `") + key +
"` exists but does not result in " +
GetTypeName<T>() + " reason: " + e.what());
}
return res;
}
template <class RDOb>
python::object autoConvertString(const RDOb *ob, const std::string &key) {
int ivalue;
double dvalue;
std::string svalue;
if (ob->getPropIfPresent(key, ivalue))
return python::object(ivalue);
else if (ob->getPropIfPresent(key, dvalue))
return python::object(dvalue);
else if (ob->getPropIfPresent(key, svalue))
return python::object(svalue);
return python::object();
}
template <class RDOb>
python::object GetPyProp(const RDOb *obj, const std::string &key,
bool autoConvert) {
if (!autoConvert) {
return python::object(GetProp<RDOb, std::string>(obj, key));
} else {
auto &data = obj->getDict().getData();
for (auto &rdvalue : data) {
if (rdvalue.key == key) {
try {
const auto tag = rdvalue.val.getTag();
switch (tag) {
case RDTypeTag::IntTag:
return python::object(from_rdvalue<int>(rdvalue.val));
case RDTypeTag::DoubleTag:
return python::object(from_rdvalue<double>(rdvalue.val));
case RDTypeTag::StringTag:
if (autoConvert) {
return autoConvertString(obj, rdvalue.key);
}
return python::object(from_rdvalue<std::string>(rdvalue.val));
case RDTypeTag::FloatTag:
return python::object(from_rdvalue<float>(rdvalue.val));
break;
case RDTypeTag::BoolTag:
return python::object(from_rdvalue<bool>(rdvalue.val));
break;
case RDTypeTag::UnsignedIntTag:
return python::object(from_rdvalue<unsigned int>(rdvalue.val));
break;
case RDTypeTag::AnyTag:
// we skip these for now
break;
case RDTypeTag::VecDoubleTag:
return python::object(
from_rdvalue<std::vector<double>>(rdvalue.val));
break;
case RDTypeTag::VecFloatTag:
return python::object(
from_rdvalue<std::vector<float>>(rdvalue.val));
break;
case RDTypeTag::VecIntTag:
return python::object(
from_rdvalue<std::vector<int>>(rdvalue.val));
break;
case RDTypeTag::VecUnsignedIntTag:
return python::object(
from_rdvalue<std::vector<unsigned int>>(rdvalue.val));
break;
case RDTypeTag::VecStringTag:
return python::object(
from_rdvalue<std::vector<std::string>>(rdvalue.val));
break;
case RDTypeTag::EmptyTag:
return boost::python::object();
break;
default:
std::string message =
std::string(
"Unhandled property type encountered for property: ") +
rdvalue.key;
UNDER_CONSTRUCTION(message.c_str());
return boost::python::object();
}
} catch (std::bad_any_cast &) {
// C++ datatypes can really be anything, this just captures
// mislabelled data, it really shouldn't happen
std::string message =
std::string("Unhandled type conversion occured for property: ") +
rdvalue.key;
UNDER_CONSTRUCTION(message.c_str());
return boost::python::object();
}
}
}
}
PyErr_SetString(PyExc_KeyError, key.c_str());
throw python::error_already_set();
}
template <class RDOb>
int MolHasProp(const RDOb &mol, const std::string &key) {
int res = mol.hasProp(key);
// std::cout << "key: " << key << ": " << res << std::endl;
return res;
}
template <class RDOb, class T>
void MolSetProp(const RDOb &mol, const std::string &key, const T &val,
bool computed = false) {
mol.setProp(key, val, computed);
}
template <class RDOb>
void MolClearProp(const RDOb &mol, const std::string &key) {
if (!mol.hasProp(key)) {
return;
}
mol.clearProp(key);
}
template <class RDOb>
void MolClearComputedProps(const RDOb &mol) {
mol.clearComputedProps();
}
} // namespace RDKit
#endif
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