mirror of
https://github.com/rdkit/rdkit.git
synced 2026-06-04 21:54:27 +08:00
5f85129f22
this is minor build-system variations and some code cleanup the python wrapper still needs cleanup and the sln stuff doesn't work at all under clang due to weirdness with boost::regex
99 lines
3.4 KiB
C++
99 lines
3.4 KiB
C++
//
|
|
// 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;
|
|
};
|
|
|
|
protected:
|
|
MatchFuncArgType d_upper,d_lower;
|
|
MatchFuncArgType d_tol;
|
|
bool df_upperOpen,df_lowerOpen;
|
|
};
|
|
|
|
}
|
|
#endif
|