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//
// Copyright (C) 2004-2019 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.
//
#include "RingInfo.h"
#include <RDGeneral/Invariant.h>
#include <algorithm>
namespace RDKit {
RingInfo::INT_VECT RingInfo::atomRingSizes(unsigned int idx) const {
PRECONDITION(df_init, "RingInfo not initialized");
if (idx < d_atomMembers.size()) {
return d_atomMembers[idx];
} else {
return INT_VECT{0};
}
}
bool RingInfo::isAtomInRingOfSize(unsigned int idx, unsigned int size) const {
PRECONDITION(df_init, "RingInfo not initialized");
if (idx < d_atomMembers.size()) {
return std::find(d_atomMembers[idx].begin(), d_atomMembers[idx].end(),
static_cast<int>(size)) != d_atomMembers[idx].end();
} else {
return false;
}
}
unsigned int RingInfo::minAtomRingSize(unsigned int idx) const {
PRECONDITION(df_init, "RingInfo not initialized");
if (idx < d_atomMembers.size() && d_atomMembers[idx].size()) {
return *std::min_element(d_atomMembers[idx].begin(),
d_atomMembers[idx].end());
} else {
return 0;
}
}
unsigned int RingInfo::numAtomRings(unsigned int idx) const {
PRECONDITION(df_init, "RingInfo not initialized");
if (idx < d_atomMembers.size()) {
return rdcast<unsigned int>(d_atomMembers[idx].size());
} else {
return 0;
}
}
RingInfo::INT_VECT RingInfo::bondRingSizes(unsigned int idx) const {
PRECONDITION(df_init, "RingInfo not initialized");
if (idx < d_bondMembers.size()) {
return d_bondMembers[idx];
} else {
return INT_VECT{0};
}
}
bool RingInfo::isBondInRingOfSize(unsigned int idx, unsigned int size) const {
PRECONDITION(df_init, "RingInfo not initialized");
if (idx < d_bondMembers.size()) {
return std::find(d_bondMembers[idx].begin(), d_bondMembers[idx].end(),
static_cast<int>(size)) != d_bondMembers[idx].end();
} else {
return false;
}
}
unsigned int RingInfo::minBondRingSize(unsigned int idx) const {
PRECONDITION(df_init, "RingInfo not initialized");
if (idx < d_bondMembers.size() && d_bondMembers[idx].size()) {
return *std::min_element(d_bondMembers[idx].begin(),
d_bondMembers[idx].end());
} else {
return 0;
}
}
unsigned int RingInfo::numBondRings(unsigned int idx) const {
PRECONDITION(df_init, "RingInfo not initialized");
if (idx < d_bondMembers.size()) {
return rdcast<unsigned int>(d_bondMembers[idx].size());
} else {
return 0;
}
}
unsigned int RingInfo::numRings() const {
PRECONDITION(df_init, "RingInfo not initialized");
PRECONDITION(d_atomRings.size() == d_bondRings.size(), "length mismatch");
return rdcast<unsigned int>(d_atomRings.size());
}
unsigned int RingInfo::addRing(const INT_VECT &atomIndices,
const INT_VECT &bondIndices) {
PRECONDITION(df_init, "RingInfo not initialized");
PRECONDITION(atomIndices.size() == bondIndices.size(), "length mismatch");
int sz = rdcast<int>(atomIndices.size());
for (auto i : atomIndices) {
if (i >= static_cast<int>(d_atomMembers.size())) {
d_atomMembers.resize((i) + 1);
}
d_atomMembers[i].push_back(sz);
}
for (auto i : bondIndices) {
if (i >= static_cast<int>(d_bondMembers.size())) {
d_bondMembers.resize((i) + 1);
}
d_bondMembers[i].push_back(sz);
}
d_atomRings.push_back(atomIndices);
d_bondRings.push_back(bondIndices);
POSTCONDITION(d_atomRings.size() == d_bondRings.size(), "length mismatch");
return rdcast<unsigned int>(d_atomRings.size());
}
#ifdef RDK_USE_URF
unsigned int RingInfo::numRingFamilies() const {
PRECONDITION(df_init, "RingInfo not initialized");
return d_atomRingFamilies.size();
};
unsigned int RingInfo::numRelevantCycles() const {
PRECONDITION(df_init, "RingInfo not initialized");
return rdcast<unsigned int>(RDL_getNofRC(dp_urfData.get()));
};
unsigned int RingInfo::addRingFamily(const INT_VECT &atomIndices,
const INT_VECT &bondIndices) {
PRECONDITION(df_init, "RingInfo not initialized");
d_atomRingFamilies.push_back(atomIndices);
d_bondRingFamilies.push_back(bondIndices);
POSTCONDITION(d_atomRingFamilies.size() == d_bondRingFamilies.size(),
"length mismatch");
return rdcast<unsigned int>(d_atomRingFamilies.size());
}
#endif
void RingInfo::initialize() {
PRECONDITION(!df_init, "already initialized");
df_init = true;
};
void RingInfo::reset() {
if (!df_init) {
return;
}
df_init = false;
d_atomMembers.clear();
d_bondMembers.clear();
d_atomRings.clear();
d_bondRings.clear();
}
void RingInfo::preallocate(unsigned int numAtoms, unsigned int numBonds) {
d_atomMembers.resize(numAtoms);
d_bondMembers.resize(numBonds);
}
} // namespace RDKit
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