RDKit: RangeQuery.h Source File

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RangeQuery.h
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1//
2// Copyright (c) 2003-2020 Greg Landrum and Rational Discovery LLC
3//
4// @@ All Rights Reserved @@
5// This file is part of the RDKit.
6// The contents are covered by the terms of the BSD license
7// which is included in the file license.txt, found at the root
8// of the RDKit source tree.
9//
10#include <RDGeneral/export.h>
11#ifndef RD_RANGEQUERY_H
12#define RD_RANGEQUERY_H
13#include "Query.h"
14#include <utility>
15
16namespace Queries {
17
18//! \brief a Query implementing a range: arguments must
19//! fall in a particular range of values.
20//!
21//! The ends of the range default to be open, but they can
22//! individually set to be closed.
23//!
24//! There is also an optional tolerance to be used in comparisons
25template <class MatchFuncArgType, class DataFuncArgType = MatchFuncArgType,
26 bool needsConversion = false>
27 class RDKIT_QUERY_EXPORT RangeQuery
28 : public Query<MatchFuncArgType, DataFuncArgType, needsConversion> {
29 public:
30 RangeQuery() : d_upper(0), d_lower(0) { this->df_negate = false; }
31 //! construct and set the lower and upper bounds
32 RangeQuery(MatchFuncArgType lower, MatchFuncArgType upper)
33 : d_upper(upper), d_lower(lower), df_upperOpen(true), df_lowerOpen(true) {
34 this->df_negate = false;
35 }
36
37 //! sets our upper bound
38 void setUpper(MatchFuncArgType what) { this->d_upper = what; }
39 //! returns our upper bound
40 const MatchFuncArgType getUpper() const { return this->d_upper; }
41 //! sets our lower bound
42 void setLower(MatchFuncArgType what) { this->d_lower = what; }
43 //! returns our lower bound
44 const MatchFuncArgType getLower() const { return this->d_lower; }
45
46 //! sets whether or not the ends of the range are open
47 void setEndsOpen(bool lower, bool upper) {
48 this->df_lowerOpen = lower;
49 this->df_upperOpen = upper;
50 }
51 //! returns the state of our ends (open or not)
52 std::pair<bool, bool> getEndsOpen() const {
53 return std::make_pair(this->df_lowerOpen, this->df_upperOpen);
54 }
55
56 //! sets our tolerance
57 void setTol(MatchFuncArgType what) { this->d_tol = what; }
58 //! returns our tolerance
59 const MatchFuncArgType getTol() const { return this->d_tol; }
60
61 bool Match(const DataFuncArgType what) const override {
62 MatchFuncArgType mfArg =
63 this->TypeConvert(what, Int2Type<needsConversion>());
64 int lCmp = queryCmp(this->d_lower, mfArg, this->d_tol);
65 int uCmp = queryCmp(this->d_upper, mfArg, this->d_tol);
66 bool lowerRes, upperRes;
67 if (this->df_lowerOpen) {
68 lowerRes = lCmp < 0;
69 } else {
70 lowerRes = lCmp <= 0;
71 }
72 if (this->df_upperOpen) {
73 upperRes = uCmp > 0;
74 } else {
75 upperRes = uCmp >= 0;
76 }
77
78 bool tempR = !(lowerRes && upperRes);
79 if (this->getNegation()) {
80 return tempR;
81 } else {
82 return !tempR;
83 }
84 }
85
86 Query<MatchFuncArgType, DataFuncArgType, needsConversion> *copy()
87 const override {
88 RangeQuery<MatchFuncArgType, DataFuncArgType, needsConversion> *res =
89 new RangeQuery<MatchFuncArgType, DataFuncArgType, needsConversion>();
90 res->setUpper(this->d_upper);
91 res->setLower(this->d_lower);
92 res->setTol(this->d_tol);
93 res->setNegation(this->getNegation());
94 res->setEndsOpen(this->df_lowerOpen, this->df_upperOpen);
95 res->setDataFunc(this->d_dataFunc);
96 res->d_description = this->d_description;
97 res->d_queryType = this->d_queryType;
98 return res;
99 }
100
101 std::string getFullDescription() const override {
102 std::ostringstream res;
103 res << this->getDescription();
104 if (this->getNegation()) {
105 res << " ! ";
106 }
107 res << " " << this->d_lower << " val " << this->d_upper;
108 return res.str();
109 }
110
111 protected:
112 MatchFuncArgType d_upper, d_lower;
113 bool df_upperOpen{true}, df_lowerOpen{true};
114};
115} // namespace Queries
116#endif
Query.h
Queries::Int2Type
class to allow integer values to pick templates
Definition Query.h:26
Queries::Query::d_dataFunc
MatchFuncArgType(* d_dataFunc)(DataFuncArgType)
Definition Query.h:164
Queries::Query::TypeConvert
MatchFuncArgType TypeConvert(MatchFuncArgType what, Int2Type< false >) const
calls our dataFunc (if it's set) on what and returns the result, otherwise returns what
Definition Query.h:169
Queries::Query::d_queryType
std::string d_queryType
Definition Query.h:153
Queries::Query::setDataFunc
void setDataFunc(MatchFuncArgType(*what)(DataFuncArgType))
sets our data function
Definition Query.h:94
Queries::Query::getNegation
bool getNegation() const
returns whether or not we are negated
Definition Query.h:61
Queries::Query::setNegation
void setNegation(bool what)
sets whether or not we are negated
Definition Query.h:59
Queries::Query::getDescription
const std::string & getDescription() const
returns our text description
Definition Query.h:70
Queries::Query< MatchFuncArgType, MatchFuncArgType, false >::Query
Query()
Definition Query.h:55
Queries::Query::df_negate
bool df_negate
Definition Query.h:155
Queries::Query::d_tol
MatchFuncArgType d_tol
Definition Query.h:151
Queries::Query::d_description
std::string d_description
Definition Query.h:152
Queries::RangeQuery::getFullDescription
std::string getFullDescription() const override
returns a fuller text description
Definition RangeQuery.h:101
Queries::RangeQuery::RangeQuery
RangeQuery(MatchFuncArgType lower, MatchFuncArgType upper)
construct and set the lower and upper bounds
Definition RangeQuery.h:32
Queries::RangeQuery::setTol
void setTol(MatchFuncArgType what)
sets our tolerance
Definition RangeQuery.h:57
Queries::RangeQuery< double, const ROMol &, true >::d_upper
double d_upper
Definition RangeQuery.h:112
Queries::RangeQuery< double, const ROMol &, true >::df_lowerOpen
bool df_lowerOpen
Definition RangeQuery.h:113
Queries::RangeQuery::setUpper
void setUpper(MatchFuncArgType what)
sets our upper bound
Definition RangeQuery.h:38
Queries::RangeQuery< double, const ROMol &, true >::df_upperOpen
bool df_upperOpen
Definition RangeQuery.h:113
Queries::RangeQuery::Match
bool Match(const DataFuncArgType what) const override
Definition RangeQuery.h:61
Queries::RangeQuery::getLower
const MatchFuncArgType getLower() const
returns our lower bound
Definition RangeQuery.h:44
Queries::RangeQuery< double, const ROMol &, true >::d_lower
double d_lower
Definition RangeQuery.h:112
Queries::RangeQuery::RangeQuery
RangeQuery()
Definition RangeQuery.h:30
Queries::RangeQuery::getUpper
const MatchFuncArgType getUpper() const
returns our upper bound
Definition RangeQuery.h:40
Queries::RangeQuery::getEndsOpen
std::pair< bool, bool > getEndsOpen() const
returns the state of our ends (open or not)
Definition RangeQuery.h:52
Queries::RangeQuery::getTol
const MatchFuncArgType getTol() const
returns our tolerance
Definition RangeQuery.h:59
Queries::RangeQuery::setEndsOpen
void setEndsOpen(bool lower, bool upper)
sets whether or not the ends of the range are open
Definition RangeQuery.h:47
Queries::RangeQuery::setLower
void setLower(MatchFuncArgType what)
sets our lower bound
Definition RangeQuery.h:42
Queries::RangeQuery::copy
Query< MatchFuncArgType, DataFuncArgType, needsConversion > * copy() const override
returns a copy of this Query
Definition RangeQuery.h:86
export.h
RDKIT_QUERY_EXPORT
#define RDKIT_QUERY_EXPORT
Definition export.h:661
Queries
Definition AndQuery.h:16
Queries::queryCmp
int queryCmp(const T1 v1, const T2 v2, const T1 tol)
Definition Query.h:197