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[POSSIBLY REDUNDANT] Cxx17 compatibility fixes for the Rosetta fork of RDKit. #3

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[POSSIBLY REDUNDANT] Cxx17 compatibility fixes for the Rosetta fork of RDKit. #3

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e37a157
Fixes to rdkit for cxx17 compatibility -- replace std::binary_functio…
vmullig May 24, 2024
4de2485
Adding comments clearly marking stuff that was modified in the Rosett…
vmullig May 24, 2024
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8 changes: 4 additions & 4 deletions Code/DataStructs/MultiFPBReader.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -29,8 +29,8 @@ std::uint8_t *bitsetToBytes(const boost::dynamic_bitset<> &bitset);

namespace {
struct tplSorter
: public std::binary_function<MultiFPBReader::ResultTuple,
MultiFPBReader::ResultTuple, bool> {
: public std::function<bool(MultiFPBReader::ResultTuple, /*Modified for Rosetta CXX17 compatibility. Resolve merge conflicts in favour of the primary RDKit repository. VKM, 24 May 2024.*/
MultiFPBReader::ResultTuple)> {
bool operator()(const MultiFPBReader::ResultTuple &v1,
const MultiFPBReader::ResultTuple &v2) const {
if (v1.get<0>() == v2.get<0>()) {
Expand All @@ -45,8 +45,8 @@ struct tplSorter
}
};
struct pairSorter
: public std::binary_function<std::pair<unsigned int, unsigned int>,
std::pair<unsigned int, unsigned int>, bool> {
: public std::function<bool(std::pair<unsigned int, unsigned int>, /*Modified for Rosetta CXX17 compatibility. Resolve merge conflicts in favour of the primary RDKit repository. VKM, 24 May 2024.*/
std::pair<unsigned int, unsigned int>)> {
bool operator()(const std::pair<unsigned int, unsigned int> &v1,
const std::pair<unsigned int, unsigned int> &v2) const {
if (v1.first == v2.first) {
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2 changes: 1 addition & 1 deletion Code/GraphMol/Canon.cpp
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Expand Up @@ -81,7 +81,7 @@ bool chiralAtomNeedsTagInversion(const RDKit::ROMol &mol,
}

struct _possibleCompare
: public std::binary_function<PossibleType, PossibleType, bool> {
: public std::function<bool(PossibleType, PossibleType)> { /*Modified for Rosetta CXX17 compatibility. Resolve merge conflicts in favour of the primary RDKit repository. VKM, 24 May 2024.*/
bool operator()(const PossibleType &arg1, const PossibleType &arg2) const {
return (arg1.get<0>() < arg2.get<0>());
}
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2 changes: 1 addition & 1 deletion Code/GraphMol/DistGeomHelpers/BoundsMatrixBuilder.cpp
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Expand Up @@ -335,7 +335,7 @@ void _setRingAngle(Atom::HybridizationType aHyb, unsigned int ringSize,
}
}

struct lessVector : public std::binary_function<INT_VECT, INT_VECT, bool> {
struct lessVector : public std::function<bool( INT_VECT, INT_VECT )> { /*Modified for Rosetta CXX17 compatibility. Resolve merge conflicts in favour of the primary RDKit repository. VKM, 24 May 2024.*/
bool operator()(const INT_VECT &v1, const INT_VECT &v2) const {
return v1.size() < v2.size();
}
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2 changes: 1 addition & 1 deletion Code/GraphMol/FindRings.cpp
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Expand Up @@ -203,7 +203,7 @@ void findSSSRforDupCands(const ROMol &mol, VECT_INT_VECT &res,
} // end of loop over all set of duplicate candidates
}

struct compRingSize : public std::binary_function<INT_VECT, INT_VECT, bool> {
struct compRingSize : public std::function<bool(INT_VECT, INT_VECT)> { /*Modified for Rosetta CXX17 compatibility. Resolve merge conflicts in favour of the primary RDKit repository. VKM, 24 May 2024.*/
bool operator()(const INT_VECT &v1, const INT_VECT &v2) const {
return v1.size() < v2.size();
}
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8 changes: 4 additions & 4 deletions Code/RDGeneral/Ranking.h
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Expand Up @@ -28,7 +28,7 @@ namespace Rankers {
// compared.
template <typename T1, typename T2>
struct pairGreater
: public std::binary_function<std::pair<T1, T2>, std::pair<T1, T2>, bool> {
: public std::function<bool( std::pair<T1, T2>, std::pair<T1, T2>) > { /*Modified for Rosetta CXX17 compatibility. Resolve merge conflicts in favour of the primary RDKit repository. VKM, 24 May 2024.*/
bool operator()(const std::pair<T1, T2> &v1,
const std::pair<T1, T2> &v2) const {
return v1.first > v2.first;
Expand All @@ -39,17 +39,17 @@ struct pairGreater
// compared.
template <typename T1, typename T2>
struct pairLess
: public std::binary_function<std::pair<T1, T2>, std::pair<T1, T2>, bool> {
: public std::function<bool( std::pair<T1, T2>, std::pair<T1, T2> ) > { /*Modified for Rosetta CXX17 compatibility. Resolve merge conflicts in favour of the primary RDKit repository. VKM, 24 May 2024.*/
bool operator()(const std::pair<T1, T2> &v1,
const std::pair<T1, T2> &v2) const {
return v1.first < v2.first;
}
};

template <typename T>
class argless : public std::binary_function<T, T, bool> {
class argless : public std::function<bool( T, T ) > { /*Modified for Rosetta CXX17 compatibility. Resolve merge conflicts in favour of the primary RDKit repository. VKM, 24 May 2024.*/
public:
argless(const T &c) : std::binary_function<T, T, bool>(), container(c){};
argless(const T &c) : std::function<bool( T, T )>(), container(c){}; /*Modified for Rosetta CXX17 compatibility. Resolve merge conflicts in favour of the primary RDKit repository. VKM, 24 May 2024.*/
bool operator()(unsigned int v1, unsigned int v2) const {
return container[v1] < container[v2];
}
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10 changes: 5 additions & 5 deletions Code/RDGeneral/hash/extensions.hpp
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Expand Up @@ -66,7 +66,7 @@ namespace gboost
#if !defined(BOOST_NO_TEMPLATE_PARTIAL_SPECIALIZATION)

template <class T> struct hash
: std::unary_function<T, std::hash_result_t>
: std::function<std::hash_result_t(T)> /*Modified for Rosetta CXX17 compatibility. Resolve merge conflicts in favour of the primary RDKit repository. VKM, 24 May 2024.*/
{
#if !defined(BOOST_NO_FUNCTION_TEMPLATE_ORDERING)
std::hash_result_t operator()(T const& val) const
Expand All @@ -83,7 +83,7 @@ namespace gboost

#if BOOST_WORKAROUND(__DMC__, <= 0x848)
template <class T, unsigned int n> struct hash<T[n]>
: std::unary_function<T[n], std::hash_result_t>
: std::function<std::hash_result_t(T[n])> /*Modified for Rosetta CXX17 compatibility. Resolve merge conflicts in favour of the primary RDKit repository. VKM, 24 May 2024.*/
{
std::hash_result_t operator()(const T* val) const
{
Expand All @@ -110,7 +110,7 @@ namespace gboost
{
template <class T>
struct inner
: std::unary_function<T, std::hash_result_t>
: std::function<std::hash_result_t(T)> /*Modified for Rosetta CXX17 compatibility. Resolve merge conflicts in favour of the primary RDKit repository. VKM, 24 May 2024.*/
{
#if !defined(BOOST_NO_FUNCTION_TEMPLATE_ORDERING)
std::hash_result_t operator()(T const& val) const
Expand All @@ -136,7 +136,7 @@ namespace gboost
{
template <class T>
struct inner
: public std::unary_function<T, std::hash_result_t>
: public std::function<std::hash_result_t(T)> /*Modified for Rosetta CXX17 compatibility. Resolve merge conflicts in favour of the primary RDKit repository. VKM, 24 May 2024.*/
{
std::hash_result_t operator()(T const& val) const
{
Expand All @@ -155,7 +155,7 @@ namespace gboost
{
template <class T>
struct inner
: public std::unary_function<T, std::hash_result_t>
: public std::function<std::hash_result_t(T)> /*Modified for Rosetta CXX17 compatibility. Resolve merge conflicts in favour of the primary RDKit repository. VKM, 24 May 2024.*/
{
std::hash_result_t operator()(T& val) const
{
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22 changes: 14 additions & 8 deletions Code/RDGeneral/hash/hash.hpp
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Expand Up @@ -372,29 +372,34 @@ namespace gboost
//

#if !BOOST_WORKAROUND(BOOST_MSVC, < 1300)

/*Modified for Rosetta CXX17 compatibility. Resolve merge conflicts in favour of the primary RDKit repository. VKM, 24 May 2024.*/
#define BOOST_HASH_SPECIALIZE(type) \
template <> struct hash<type> \
: public std::unary_function<type, std::hash_result_t> \
: public std::function<std::hash_result_t(type)> \
{ \
std::hash_result_t operator()(type v) const \
{ \
return gboost::hash_value(v); \
} \
};

/*Modified for Rosetta CXX17 compatibility. Resolve merge conflicts in favour of the primary RDKit repository. VKM, 24 May 2024.*/
#define BOOST_HASH_SPECIALIZE_REF(type) \
template <> struct hash<type> \
: public std::unary_function<type, std::hash_result_t> \
: public std::function<std::hash_result_t(type)> \
{ \
std::hash_result_t operator()(type const& v) const \
{ \
return gboost::hash_value(v); \
} \
};
#else

/*Modified for Rosetta CXX17 compatibility. Resolve merge conflicts in favour of the primary RDKit repository. VKM, 24 May 2024.*/
#define BOOST_HASH_SPECIALIZE(type) \
template <> struct hash<type> \
: public std::unary_function<type, std::hash_result_t> \
: public std::function<std::hash_result_t(type)> \
{ \
std::hash_result_t operator()(type v) const \
{ \
Expand All @@ -403,17 +408,18 @@ namespace gboost
}; \
\
template <> struct hash<const type> \
: public std::unary_function<const type, std::hash_result_t> \
: public std::function<std::hash_result_t(const type)> \
{ \
std::hash_result_t operator()(const type v) const \
{ \
return gboost::hash_value(v); \
} \
};

/*Modified for Rosetta CXX17 compatibility. Resolve merge conflicts in favour of the primary RDKit repository. VKM, 24 May 2024.*/
#define BOOST_HASH_SPECIALIZE_REF(type) \
template <> struct hash<type> \
: public std::unary_function<type, std::hash_result_t> \
: public std::function<std::hash_result_t(type)> \
{ \
std::hash_result_t operator()(type const& v) const \
{ \
Expand All @@ -422,7 +428,7 @@ namespace gboost
}; \
\
template <> struct hash<const type> \
: public std::unary_function<const type, std::hash_result_t> \
: public std::function<std::hash_result_t(const type)> \
{ \
std::hash_result_t operator()(type const& v) const \
{ \
Expand Down Expand Up @@ -455,7 +461,7 @@ namespace gboost
#if !defined(BOOST_NO_TEMPLATE_PARTIAL_SPECIALIZATION)
template <class T>
struct hash<T*>
: public std::unary_function<T*, std::hash_result_t>
: public std::function<std::hash_result_t(T*)> /*Modified for Rosetta CXX17 compatibility. Resolve merge conflicts in favour of the primary RDKit repository. VKM, 24 May 2024.*/
{
std::hash_result_t operator()(T* v) const
{
Expand All @@ -480,7 +486,7 @@ namespace gboost
{
template <class T>
struct inner
: public std::unary_function<T, std::hash_result_t>
: public std::function<std::hash_result_t(T)> /*Modified for Rosetta CXX17 compatibility. Resolve merge conflicts in favour of the primary RDKit repository. VKM, 24 May 2024.*/
{
std::hash_result_t operator()(T val) const
{
Expand Down