/src/rdkit/Code/Query/RangeQuery.h

Source
//
// 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 override {
    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 override {
    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 override {
    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

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Created: 2026-11-12 07:33