1 //
2 // Copyright (C) 2004-2019 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 "RingInfo.h"
11 #include <RDGeneral/Invariant.h>
12 #include <algorithm>
13
14 namespace RDKit {
atomRingSizes(unsigned int idx) const15 RingInfo::INT_VECT RingInfo::atomRingSizes(unsigned int idx) const {
16 PRECONDITION(df_init, "RingInfo not initialized");
17
18 if (idx < d_atomMembers.size()) {
19 return d_atomMembers[idx];
20 } else {
21 return INT_VECT{0};
22 }
23 }
isAtomInRingOfSize(unsigned int idx,unsigned int size) const24 bool RingInfo::isAtomInRingOfSize(unsigned int idx, unsigned int size) const {
25 PRECONDITION(df_init, "RingInfo not initialized");
26
27 if (idx < d_atomMembers.size()) {
28 return std::find(d_atomMembers[idx].begin(), d_atomMembers[idx].end(),
29 static_cast<int>(size)) != d_atomMembers[idx].end();
30 } else {
31 return false;
32 }
33 }
minAtomRingSize(unsigned int idx) const34 unsigned int RingInfo::minAtomRingSize(unsigned int idx) const {
35 PRECONDITION(df_init, "RingInfo not initialized");
36
37 if (idx < d_atomMembers.size() && d_atomMembers[idx].size()) {
38 return *std::min_element(d_atomMembers[idx].begin(),
39 d_atomMembers[idx].end());
40 } else {
41 return 0;
42 }
43 }
numAtomRings(unsigned int idx) const44 unsigned int RingInfo::numAtomRings(unsigned int idx) const {
45 PRECONDITION(df_init, "RingInfo not initialized");
46
47 if (idx < d_atomMembers.size()) {
48 return rdcast<unsigned int>(d_atomMembers[idx].size());
49 } else {
50 return 0;
51 }
52 }
bondRingSizes(unsigned int idx) const53 RingInfo::INT_VECT RingInfo::bondRingSizes(unsigned int idx) const {
54 PRECONDITION(df_init, "RingInfo not initialized");
55
56 if (idx < d_bondMembers.size()) {
57 return d_bondMembers[idx];
58 } else {
59 return INT_VECT{0};
60 }
61 }
isBondInRingOfSize(unsigned int idx,unsigned int size) const62 bool RingInfo::isBondInRingOfSize(unsigned int idx, unsigned int size) const {
63 PRECONDITION(df_init, "RingInfo not initialized");
64
65 if (idx < d_bondMembers.size()) {
66 return std::find(d_bondMembers[idx].begin(), d_bondMembers[idx].end(),
67 static_cast<int>(size)) != d_bondMembers[idx].end();
68 } else {
69 return false;
70 }
71 }
minBondRingSize(unsigned int idx) const72 unsigned int RingInfo::minBondRingSize(unsigned int idx) const {
73 PRECONDITION(df_init, "RingInfo not initialized");
74
75 if (idx < d_bondMembers.size() && d_bondMembers[idx].size()) {
76 return *std::min_element(d_bondMembers[idx].begin(),
77 d_bondMembers[idx].end());
78 } else {
79 return 0;
80 }
81 }
numBondRings(unsigned int idx) const82 unsigned int RingInfo::numBondRings(unsigned int idx) const {
83 PRECONDITION(df_init, "RingInfo not initialized");
84
85 if (idx < d_bondMembers.size()) {
86 return rdcast<unsigned int>(d_bondMembers[idx].size());
87 } else {
88 return 0;
89 }
90 }
91
numRings() const92 unsigned int RingInfo::numRings() const {
93 PRECONDITION(df_init, "RingInfo not initialized");
94 PRECONDITION(d_atomRings.size() == d_bondRings.size(), "length mismatch");
95 return rdcast<unsigned int>(d_atomRings.size());
96 }
97
addRing(const INT_VECT & atomIndices,const INT_VECT & bondIndices)98 unsigned int RingInfo::addRing(const INT_VECT &atomIndices,
99 const INT_VECT &bondIndices) {
100 PRECONDITION(df_init, "RingInfo not initialized");
101 PRECONDITION(atomIndices.size() == bondIndices.size(), "length mismatch");
102 int sz = rdcast<int>(atomIndices.size());
103 for (auto i : atomIndices) {
104 if (i >= static_cast<int>(d_atomMembers.size())) {
105 d_atomMembers.resize((i) + 1);
106 }
107 d_atomMembers[i].push_back(sz);
108 }
109 for (auto i : bondIndices) {
110 if (i >= static_cast<int>(d_bondMembers.size())) {
111 d_bondMembers.resize((i) + 1);
112 }
113 d_bondMembers[i].push_back(sz);
114 }
115 d_atomRings.push_back(atomIndices);
116 d_bondRings.push_back(bondIndices);
117 POSTCONDITION(d_atomRings.size() == d_bondRings.size(), "length mismatch");
118 return rdcast<unsigned int>(d_atomRings.size());
119 }
120
121 #ifdef RDK_USE_URF
numRingFamilies() const122 unsigned int RingInfo::numRingFamilies() const {
123 PRECONDITION(df_init, "RingInfo not initialized");
124 return d_atomRingFamilies.size();
125 };
126
numRelevantCycles() const127 unsigned int RingInfo::numRelevantCycles() const {
128 PRECONDITION(df_init, "RingInfo not initialized");
129 return rdcast<unsigned int>(RDL_getNofRC(dp_urfData.get()));
130 };
131
addRingFamily(const INT_VECT & atomIndices,const INT_VECT & bondIndices)132 unsigned int RingInfo::addRingFamily(const INT_VECT &atomIndices,
133 const INT_VECT &bondIndices) {
134 PRECONDITION(df_init, "RingInfo not initialized");
135 d_atomRingFamilies.push_back(atomIndices);
136 d_bondRingFamilies.push_back(bondIndices);
137 POSTCONDITION(d_atomRingFamilies.size() == d_bondRingFamilies.size(),
138 "length mismatch");
139
140 return rdcast<unsigned int>(d_atomRingFamilies.size());
141 }
142 #endif
143
initialize()144 void RingInfo::initialize() {
145 PRECONDITION(!df_init, "already initialized");
146 df_init = true;
147 };
reset()148 void RingInfo::reset() {
149 if (!df_init) {
150 return;
151 }
152 df_init = false;
153 d_atomMembers.clear();
154 d_bondMembers.clear();
155 d_atomRings.clear();
156 d_bondRings.clear();
157 }
preallocate(unsigned int numAtoms,unsigned int numBonds)158 void RingInfo::preallocate(unsigned int numAtoms, unsigned int numBonds) {
159 d_atomMembers.resize(numAtoms);
160 d_bondMembers.resize(numBonds);
161 }
162 } // namespace RDKit
163