/src/rdkit/Code/DataStructs/SparseBitVect.cpp
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1 | | // |
2 | | // Copyright (c) 2001-2024 greg Landrum and other RDKit contributors |
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 "SparseBitVect.h" |
11 | | #include <RDGeneral/Exceptions.h> |
12 | | |
13 | | #include "base64.h" |
14 | | #include <RDGeneral/StreamOps.h> |
15 | | #include <sstream> |
16 | | |
17 | | #ifdef WIN32 |
18 | | #include <ios> |
19 | | #endif |
20 | | #include <cstdint> |
21 | | |
22 | | // """ ------------------------------------------------------- |
23 | | // |
24 | | // Construct a SparseBitVect from a binary string. |
25 | | // The format of the string should be |
26 | | // the format produced by SparseBitVect::toString |
27 | | // |
28 | | // """ ------------------------------------------------------- |
29 | 0 | SparseBitVect::SparseBitVect(const std::string &s) { |
30 | 0 | d_size = 0; |
31 | 0 | dp_bits = nullptr; |
32 | 0 | initFromText(s.c_str(), s.length()); |
33 | 0 | } |
34 | | |
35 | | // """ ------------------------------------------------------- |
36 | | // |
37 | | // Construct a SparseBitVect from a binary string stored as a char *. |
38 | | // The format of the string should be |
39 | | // the format produced by SparseBitVect::toString |
40 | | // |
41 | | // """ ------------------------------------------------------- |
42 | 0 | SparseBitVect::SparseBitVect(const char *data, const unsigned int dataLen) { |
43 | 0 | d_size = 0; |
44 | 0 | dp_bits = nullptr; |
45 | 0 | initFromText(data, dataLen); |
46 | 0 | } |
47 | | |
48 | | // """ ------------------------------------------------------- |
49 | | // |
50 | | // Operator[] |
51 | | // Returns the state of the ith bit. |
52 | | // |
53 | | // **C++ NOTE** The state of BitVects cannot be changed using |
54 | | // operator&. So this will not work: |
55 | | // SBV[i] = 0; |
56 | | // In Python this type of assignment **is** valid. |
57 | | // |
58 | | // """ ------------------------------------------------------- |
59 | 0 | bool SparseBitVect::operator[](const unsigned int which) const { |
60 | 0 | if (which >= d_size) { |
61 | 0 | throw IndexErrorException(which); |
62 | 0 | } |
63 | 0 | return dp_bits->count(which) > 0u; |
64 | 0 | } |
65 | | |
66 | | // """ ------------------------------------------------------- |
67 | | // |
68 | | // Assignment operator |
69 | | // The bits of the other SBV are copied. |
70 | | // |
71 | | // """ ------------------------------------------------------- |
72 | 0 | SparseBitVect &SparseBitVect::operator=(const SparseBitVect &other) { |
73 | 0 | if (this == &other) { |
74 | 0 | return *this; |
75 | 0 | } |
76 | 0 | IntSet *bv = other.dp_bits; |
77 | 0 | delete dp_bits; |
78 | 0 | d_size = other.getNumBits(); |
79 | 0 | dp_bits = new IntSet; |
80 | 0 | std::copy(bv->begin(), bv->end(), std::inserter(*dp_bits, dp_bits->end())); |
81 | |
|
82 | 0 | return *this; |
83 | 0 | } |
84 | | |
85 | | // ------------------------------------------------------- |
86 | | // |
87 | | // Operator| |
88 | | // allows SBV3 = SBV1|SBV2; |
89 | | // |
90 | | // ------------------------------------------------------- |
91 | 0 | SparseBitVect SparseBitVect::operator|(const SparseBitVect &other) const { |
92 | 0 | SparseBitVect ans(d_size); |
93 | 0 | std::set_union(dp_bits->begin(), dp_bits->end(), other.dp_bits->begin(), |
94 | 0 | other.dp_bits->end(), |
95 | 0 | std::inserter(*(ans.dp_bits), ans.dp_bits->end())); |
96 | 0 | return ans; |
97 | 0 | } |
98 | | |
99 | | // """ ------------------------------------------------------- |
100 | | // |
101 | | // Operator& |
102 | | // allows SBV3 = SBV1&SBV2; |
103 | | // |
104 | | // """ ------------------------------------------------------- |
105 | 0 | SparseBitVect SparseBitVect::operator&(const SparseBitVect &other) const { |
106 | 0 | SparseBitVect ans(d_size); |
107 | 0 | std::set_intersection(dp_bits->begin(), dp_bits->end(), |
108 | 0 | other.dp_bits->begin(), other.dp_bits->end(), |
109 | 0 | std::inserter(*(ans.dp_bits), ans.dp_bits->end())); |
110 | 0 | return ans; |
111 | 0 | } |
112 | | |
113 | | // """ ------------------------------------------------------- |
114 | | // |
115 | | // Operator^ |
116 | | // allows SBV3 = SBV1^SBV2; |
117 | | // |
118 | | // """ ------------------------------------------------------- |
119 | 0 | SparseBitVect SparseBitVect::operator^(const SparseBitVect &other) const { |
120 | 0 | SparseBitVect ans(d_size); |
121 | 0 | std::set_symmetric_difference( |
122 | 0 | dp_bits->begin(), dp_bits->end(), other.dp_bits->begin(), |
123 | 0 | other.dp_bits->end(), std::inserter(*(ans.dp_bits), ans.dp_bits->end())); |
124 | 0 | return (ans); |
125 | 0 | } |
126 | | |
127 | | // """ ------------------------------------------------------- |
128 | | // |
129 | | // Operator~ (the negation operator) |
130 | | // allows SBV2 = ~SBV1; |
131 | | // |
132 | | // """ ------------------------------------------------------- |
133 | 0 | SparseBitVect SparseBitVect::operator~() const { |
134 | 0 | SparseBitVect ans(d_size); |
135 | 0 | for (unsigned int i = 0; i < d_size; i++) { |
136 | 0 | if (!getBit(i)) { |
137 | 0 | ans.setBit(i); |
138 | 0 | } |
139 | 0 | } |
140 | |
|
141 | 0 | return (ans); |
142 | 0 | } |
143 | | |
144 | | // """ ------------------------------------------------------- |
145 | | // |
146 | | // getBit(int which) |
147 | | // Returns the state of bit which |
148 | | // |
149 | | // """ ------------------------------------------------------- |
150 | 0 | bool SparseBitVect::getBit(const unsigned int which) const { |
151 | 0 | if (!checkIndex(which)) { |
152 | 0 | throw IndexErrorException(which); |
153 | 0 | } |
154 | 0 | return dp_bits->count(which) > 0u; |
155 | 0 | } |
156 | | |
157 | | // """ ------------------------------------------------------- |
158 | | // |
159 | | // getBit(const IntVectIter which) (C++ SPECIFIC) |
160 | | // Returns the state of bit which |
161 | | // |
162 | | // """ ------------------------------------------------------- |
163 | 0 | bool SparseBitVect::getBit(const IntVectIter which) const { |
164 | 0 | if (!checkIndex(which)) { |
165 | 0 | throw IndexErrorException(*which); |
166 | 0 | } |
167 | 0 | return dp_bits->count(*which) > 0u; |
168 | 0 | } |
169 | | |
170 | | // """ ------------------------------------------------------- |
171 | | // |
172 | | // getBit(const IntSetIter which) (C++ SPECIFIC) |
173 | | // Returns the state of bit which |
174 | | // |
175 | | // """ ------------------------------------------------------- |
176 | 0 | bool SparseBitVect::getBit(const IntSetIter which) const { |
177 | 0 | if (!checkIndex(which)) { |
178 | 0 | throw IndexErrorException(*which); |
179 | 0 | } |
180 | 0 | return dp_bits->count(*which) > 0u; |
181 | 0 | } |
182 | | |
183 | | // """ ------------------------------------------------------- |
184 | | // |
185 | | // Sets bit which to be on. |
186 | | // |
187 | | // Returns the original state of the bit |
188 | | // |
189 | | // """ ------------------------------------------------------- |
190 | 0 | bool SparseBitVect::setBit(const unsigned int which) { |
191 | 0 | if (!dp_bits) { |
192 | 0 | throw ValueErrorException("BitVect not properly initialized."); |
193 | 0 | } |
194 | 0 | if (!checkIndex(which)) { |
195 | 0 | throw IndexErrorException(which); |
196 | 0 | } |
197 | 0 | auto res = dp_bits->insert(which); |
198 | 0 | return !(res.second); |
199 | 0 | } |
200 | | |
201 | | // """ ------------------------------------------------------- |
202 | | // |
203 | | // setBit(const IntSetIter which) (C++ SPECIFIC) |
204 | | // Sets bit which to be on. |
205 | | // |
206 | | // Returns the original state of the bit |
207 | | // |
208 | | // """ ------------------------------------------------------- |
209 | 0 | bool SparseBitVect::setBit(const IntSetIter which) { |
210 | 0 | if (!dp_bits) { |
211 | 0 | throw ValueErrorException("BitVect not properly initialized."); |
212 | 0 | } |
213 | 0 | if (!checkIndex(which)) { |
214 | 0 | throw IndexErrorException(*which); |
215 | 0 | } |
216 | 0 | auto res = dp_bits->insert(*which); |
217 | 0 | return !(res.second); |
218 | 0 | } |
219 | | |
220 | | // """ ------------------------------------------------------- |
221 | | // |
222 | | // Sets bit which to be off. |
223 | | // |
224 | | // Returns the original state of the bit |
225 | | // |
226 | | // """ ------------------------------------------------------- |
227 | 0 | bool SparseBitVect::unsetBit(const unsigned int which) { |
228 | 0 | if (!dp_bits) { |
229 | 0 | throw ValueErrorException("BitVect not properly initialized."); |
230 | 0 | } |
231 | 0 | if (!checkIndex(which)) { |
232 | 0 | throw IndexErrorException(which); |
233 | 0 | } |
234 | | |
235 | 0 | if (dp_bits->count(which)) { |
236 | 0 | dp_bits->erase(dp_bits->find(which)); |
237 | 0 | return true; |
238 | 0 | } else { |
239 | 0 | return false; |
240 | 0 | } |
241 | 0 | } |
242 | | |
243 | | // """ ------------------------------------------------------- |
244 | | // |
245 | | // getOnBits(IntVect &which) |
246 | | // C++: Passes the set of on bits out in the IntVect passed in. |
247 | | // The contents of IntVect are destroyed. |
248 | | // |
249 | | // Python: Returns the tuple of on bits |
250 | | // |
251 | | // """ ------------------------------------------------------- |
252 | 0 | void SparseBitVect::getOnBits(IntVect &v) const { |
253 | 0 | if (!dp_bits) { |
254 | 0 | throw ValueErrorException("BitVect not properly initialized."); |
255 | 0 | } |
256 | 0 | unsigned int nOn = getNumOnBits(); |
257 | 0 | if (!v.empty()) { |
258 | 0 | IntVect().swap(v); |
259 | 0 | } |
260 | 0 | v.reserve(nOn); |
261 | 0 | v.resize(nOn); |
262 | 0 | std::copy(dp_bits->begin(), dp_bits->end(), v.begin()); |
263 | 0 | }; |
264 | | |
265 | | // """ ------------------------------------------------------- |
266 | | // |
267 | | // toString() |
268 | | // Returns a binary string with the contents of the BitVector |
269 | | // |
270 | | // """ ------------------------------------------------------- |
271 | 0 | std::string SparseBitVect::toString() const { |
272 | | // This Function replaces the older version (version 16) of writing the onbits |
273 | | // to |
274 | | // a string |
275 | | // the old version does not perform any run length encoding, it only checks to |
276 | | // see if |
277 | | // the length of the bitvect can be short ints and writes the on bits as |
278 | | // shorts |
279 | | // other wise the onbits are all written as ints |
280 | | |
281 | | // here we do run length encoding and the version number has been bumped to 32 |
282 | | // as well. |
283 | | // only the reader needs to take care of readinf all legacy versions |
284 | | // also in this scheme each bit number written to the string is checked to see |
285 | | // how many |
286 | | // bytes it needs |
287 | 0 | std::stringstream ss(std::ios_base::binary | std::ios_base::out | |
288 | 0 | std::ios_base::in); |
289 | |
|
290 | 0 | std::int32_t tInt = ci_BITVECT_VERSION * -1; |
291 | 0 | RDKit::streamWrite(ss, tInt); |
292 | 0 | tInt = d_size; |
293 | 0 | RDKit::streamWrite(ss, tInt); |
294 | 0 | tInt = getNumOnBits(); |
295 | 0 | RDKit::streamWrite(ss, tInt); |
296 | |
|
297 | 0 | int prev = -1; |
298 | 0 | unsigned int zeroes; |
299 | 0 | for (int dp_bit : *dp_bits) { |
300 | 0 | zeroes = dp_bit - prev - 1; |
301 | 0 | RDKit::appendPackedIntToStream(ss, zeroes); |
302 | 0 | prev = dp_bit; |
303 | 0 | } |
304 | 0 | zeroes = d_size - prev - 1; |
305 | 0 | RDKit::appendPackedIntToStream(ss, zeroes); |
306 | |
|
307 | 0 | std::string res(ss.str()); |
308 | 0 | return res; |
309 | 0 | } |
310 | | |
311 | 0 | void SparseBitVect::_initForSize(unsigned int size) { |
312 | 0 | d_size = size; |
313 | 0 | delete dp_bits; |
314 | 0 | dp_bits = new IntSet; |
315 | 0 | }; |