mirror of
https://github.com/rdkit/rdkit.git
synced 2026-06-04 21:54:27 +08:00
01fbec33ff
* add nullQuery algebra * update tests * add header to CMake file * add ownership notice to docstrings * rename functions * remove mergeNullQSecond * fix function name * Add comment about SMARTS changed to release notes
86 lines
2.5 KiB
C++
86 lines
2.5 KiB
C++
//
|
|
//
|
|
// Copyright (C) 2019 Greg Landrum and T5 Informatics GmbH
|
|
//
|
|
// @@ All Rights Reserved @@
|
|
// This file is part of the RDKit.
|
|
// The contents are covered by the terms of the BSD license
|
|
// which is included in the file license.txt, found at the root
|
|
// of the RDKit source tree.
|
|
//
|
|
#ifndef _RD_NULLQUERYALGEBRA_H
|
|
#define _RD_NULLQUERYALGEBRA_H
|
|
|
|
#include <GraphMol/QueryOps.h>
|
|
|
|
namespace RDKit {
|
|
namespace {
|
|
template <class T>
|
|
void mergeBothNullQ(T *&returnQuery, T *&otherNullQ,
|
|
Queries::CompositeQueryType how) {
|
|
bool negatedQ = returnQuery->getNegation();
|
|
bool negatedOtherQ = otherNullQ->getNegation();
|
|
|
|
if (how == Queries::COMPOSITE_AND) {
|
|
// This is the only case in which we need to do anything
|
|
if (!negatedQ && negatedOtherQ) {
|
|
returnQuery->setNegation(true);
|
|
}
|
|
} else if (how == Queries::COMPOSITE_OR) {
|
|
// This is the only case in which we need to do anything
|
|
if (negatedQ && !negatedOtherQ) {
|
|
returnQuery->setNegation(false);
|
|
}
|
|
} else if (how == Queries::COMPOSITE_XOR) {
|
|
if (!negatedQ && !negatedOtherQ) {
|
|
returnQuery->setNegation(true);
|
|
} else if (negatedQ + negatedOtherQ == 1) {
|
|
returnQuery->setNegation(false);
|
|
}
|
|
}
|
|
}
|
|
|
|
template <class T>
|
|
void mergeNullQFirst(T *&returnQuery, T *&otherQ,
|
|
Queries::CompositeQueryType how) {
|
|
bool negatedQ = returnQuery->getNegation();
|
|
|
|
if (how == Queries::COMPOSITE_AND) {
|
|
if (!negatedQ) {
|
|
std::swap(returnQuery, otherQ);
|
|
}
|
|
} else if (how == Queries::COMPOSITE_OR) {
|
|
if (negatedQ) {
|
|
std::swap(returnQuery, otherQ);
|
|
}
|
|
} else if (how == Queries::COMPOSITE_XOR) {
|
|
std::swap(returnQuery, otherQ);
|
|
if (!negatedQ) {
|
|
returnQuery->setNegation(!returnQuery->getNegation());
|
|
}
|
|
}
|
|
}
|
|
|
|
} // namespace
|
|
|
|
template <class T>
|
|
void mergeNullQueries(T *&returnQuery, bool isQueryNull, T *&otherQuery,
|
|
bool isOtherQNull, Queries::CompositeQueryType how) {
|
|
PRECONDITION(returnQuery, "bad query");
|
|
PRECONDITION(otherQuery, "bad query");
|
|
PRECONDITION(how == Queries::COMPOSITE_AND || how == Queries::COMPOSITE_OR ||
|
|
how == Queries::COMPOSITE_XOR,
|
|
"bad combination op");
|
|
|
|
if (isQueryNull && isOtherQNull) {
|
|
mergeBothNullQ(returnQuery, otherQuery, how);
|
|
} else if (isQueryNull) {
|
|
mergeNullQFirst(returnQuery, otherQuery, how);
|
|
} else if (isOtherQNull) {
|
|
std::swap(returnQuery,otherQuery);
|
|
mergeNullQFirst(returnQuery, otherQuery, how);
|
|
}
|
|
}
|
|
} // namespace RDKit
|
|
|
|
#endif |