mirror of
https://github.com/rdkit/rdkit.git
synced 2026-06-04 21:54:27 +08:00
c9199cf1da
* add test export heder to gitignore * define export macros in separate file * install new header * patch GA with the new macros * fix struct declarations * fix conformerparser exports * fix MolSGroupParsing ParseV3000Array export * fix java wrappers * export exceptions * remove duplicated exports * Build RDGeneral exceptions into lib * export queries, only for *nix * fix RingDecomposerLib header manipulation * fix CIP labeler test issues
111 lines
3.6 KiB
C++
111 lines
3.6 KiB
C++
//
|
|
// Copyright (c) 2003-2020 Greg Landrum and Rational Discovery LLC
|
|
//
|
|
// @@ 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.
|
|
//
|
|
#include <RDGeneral/export.h>
|
|
#ifndef RD_RANGEQUERY_H
|
|
#define RD_RANGEQUERY_H
|
|
#include "Query.h"
|
|
#include <utility>
|
|
|
|
namespace Queries {
|
|
|
|
//! \brief a Query implementing a range: arguments must
|
|
//! fall in a particular range of values.
|
|
//!
|
|
//! The ends of the range default to be open, but they can
|
|
//! individually set to be closed.
|
|
//!
|
|
//! There is also an optional tolerance to be used in comparisons
|
|
template <class MatchFuncArgType, class DataFuncArgType = MatchFuncArgType,
|
|
bool needsConversion = false>
|
|
class RDKIT_QUERY_EXPORT RangeQuery
|
|
: public Query<MatchFuncArgType, DataFuncArgType, needsConversion> {
|
|
public:
|
|
RangeQuery() : d_upper(0), d_lower(0) { this->df_negate = false; };
|
|
//! construct and set the lower and upper bounds
|
|
RangeQuery(MatchFuncArgType lower, MatchFuncArgType upper)
|
|
: d_upper(upper), d_lower(lower), df_upperOpen(true), df_lowerOpen(true) {
|
|
this->df_negate = false;
|
|
};
|
|
|
|
//! sets our upper bound
|
|
void setUpper(MatchFuncArgType what) { this->d_upper = what; };
|
|
//! returns our upper bound
|
|
const MatchFuncArgType getUpper() const { return this->d_upper; };
|
|
//! sets our lower bound
|
|
void setLower(MatchFuncArgType what) { this->d_lower = what; };
|
|
//! returns our lower bound
|
|
const MatchFuncArgType getLower() const { return this->d_lower; };
|
|
|
|
//! sets whether or not the ends of the range are open
|
|
void setEndsOpen(bool lower, bool upper) {
|
|
this->df_lowerOpen = lower;
|
|
this->df_upperOpen = upper;
|
|
};
|
|
//! returns the state of our ends (open or not)
|
|
std::pair<bool, bool> getEndsOpen() const {
|
|
return std::make_pair(this->df_lowerOpen, this->df_upperOpen);
|
|
};
|
|
|
|
//! sets our tolerance
|
|
void setTol(MatchFuncArgType what) { this->d_tol = what; };
|
|
//! returns our tolerance
|
|
const MatchFuncArgType getTol() const { return this->d_tol; };
|
|
|
|
bool Match(const DataFuncArgType what) const {
|
|
MatchFuncArgType mfArg =
|
|
this->TypeConvert(what, Int2Type<needsConversion>());
|
|
int lCmp = queryCmp(this->d_lower, mfArg, this->d_tol);
|
|
int uCmp = queryCmp(this->d_upper, mfArg, this->d_tol);
|
|
bool lowerRes, upperRes;
|
|
if (this->df_lowerOpen)
|
|
lowerRes = lCmp < 0;
|
|
else
|
|
lowerRes = lCmp <= 0;
|
|
if (this->df_upperOpen)
|
|
upperRes = uCmp > 0;
|
|
else
|
|
upperRes = uCmp >= 0;
|
|
|
|
bool tempR = !(lowerRes && upperRes);
|
|
if (this->getNegation())
|
|
return tempR;
|
|
else
|
|
return !tempR;
|
|
};
|
|
|
|
Query<MatchFuncArgType, DataFuncArgType, needsConversion> *copy() const {
|
|
RangeQuery<MatchFuncArgType, DataFuncArgType, needsConversion> *res =
|
|
new RangeQuery<MatchFuncArgType, DataFuncArgType, needsConversion>();
|
|
res->setUpper(this->d_upper);
|
|
res->setLower(this->d_lower);
|
|
res->setTol(this->d_tol);
|
|
res->setNegation(this->getNegation());
|
|
res->setEndsOpen(this->df_lowerOpen, this->df_upperOpen);
|
|
res->setDataFunc(this->d_dataFunc);
|
|
res->d_description = this->d_description;
|
|
res->d_queryType = this->d_queryType;
|
|
return res;
|
|
};
|
|
|
|
std::string getFullDescription() const {
|
|
std::ostringstream res;
|
|
res << this->getDescription();
|
|
if (this->getNegation()) res << " ! ";
|
|
res << " " << this->d_lower << " val " << this->d_upper;
|
|
return res.str();
|
|
};
|
|
|
|
protected:
|
|
MatchFuncArgType d_upper, d_lower;
|
|
bool df_upperOpen{true}, df_lowerOpen{true};
|
|
};
|
|
} // namespace Queries
|
|
#endif
|