/usr/include/rdkit/Query/RangeQuery.h is in librdkit-dev 201603.5+dfsg-1ubuntu1.
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// Copyright (c) 2003-2006 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.
//
#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 RangeQuery
: public Query<MatchFuncArgType, DataFuncArgType, needsConversion> {
public:
RangeQuery()
: d_upper(0),
d_lower(0),
d_tol(0),
df_upperOpen(true),
df_lowerOpen(true) {
this->df_negate = false;
};
//! construct and set the lower and upper bounds
RangeQuery(MatchFuncArgType lower, MatchFuncArgType upper)
: d_upper(upper),
d_lower(lower),
d_tol(0),
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;
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;
MatchFuncArgType d_tol;
bool df_upperOpen, df_lowerOpen;
};
}
#endif
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