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/*
* sketcherMinimizerRing.cpp
*
* Created by Nicola Zonta on 24/05/2011.
* Copyright Schrodinger, LLC. All rights reserved.
*
*/
#include "sketcherMinimizerRing.h"
#include "sketcherMinimizerAtom.h"
#include "sketcherMinimizerBond.h"
#include "sketcherMinimizerMaths.h"
using namespace std;
sketcherMinimizerRing::sketcherMinimizerRing()
: visited(false), coordinatesGenerated(false)
{
// assert (0);
side = false;
}
sketcherMinimizerRing::~sketcherMinimizerRing() = default;
sketcherMinimizerPointF sketcherMinimizerRing::findCenter()
{
sketcherMinimizerPointF o(0.f, 0.f);
for (auto& _atom : _atoms) {
o += _atom->coordinates;
}
o /= _atoms.size();
return o;
}
bool sketcherMinimizerRing::isBenzene()
{
if (_atoms.size() != 6) {
return false;
}
for (auto& _atom : _atoms) {
if (_atom->atomicNumber != 6) {
return false;
}
}
for (auto a : _atoms) {
bool found = false;
for (auto& bond : a->bonds) {
if (bond->bondOrder == 2) {
found = true;
break;
}
}
if (!found) {
return false;
}
}
return true;
}
bool sketcherMinimizerRing::isAromatic() // not chemically accurate, but good
// enough for minimizer
{
size_t bonds = _bonds.size();
int doubleBonds = 0;
int NSOCount = 0;
for (auto& _bond : _bonds) {
if (_bond->bondOrder == 2) {
doubleBonds++;
}
}
for (auto& _atom : _atoms) {
int an = _atom->atomicNumber;
bool doubleBound = false;
for (auto& bond : _atom->bonds) {
if (bond->bondOrder == 2) {
doubleBound = true;
}
}
if (!doubleBound) {
if (an == 8 || an == 7 || an == 16) {
NSOCount++;
}
}
}
if (bonds == 6 && doubleBonds == 3) {
return true;
}
if (bonds == 5 && doubleBonds == 2 && NSOCount == 1) {
return true;
}
return false;
}
bool sketcherMinimizerRing::containsAtom(const sketcherMinimizerAtom* a) const
{
for (auto _atom : _atoms) {
if (_atom == a) {
return true;
}
}
return false;
}
bool sketcherMinimizerRing::containsBond(sketcherMinimizerBond* b)
{
for (auto& _bond : _bonds) {
if (_bond == b) {
return true;
}
}
return false;
}
bool sketcherMinimizerRing::isFusedWith(sketcherMinimizerRing* ring)
{
for (auto& i : fusedWith) {
if (i == ring) {
return true;
}
}
return false;
}
std::vector<sketcherMinimizerAtom*> sketcherMinimizerRing::getFusionAtomsWith(
const sketcherMinimizerRing* ring) const
{
for (unsigned int i = 0; i < fusedWith.size(); i++) {
if (fusedWith[i] == ring) {
return fusionAtoms[i];
}
}
std::vector<sketcherMinimizerAtom*> empty;
return empty;
}
bool sketcherMinimizerRing::sameAs(sketcherMinimizerRing* ring)
{
if (!(_bonds.size() == ring->_bonds.size())) {
return false;
}
for (auto& _bond : _bonds) {
if (!ring->containsBond(_bond)) {
return false;
}
}
return true;
}
bool sketcherMinimizerRing::contains(const sketcherMinimizerPointF& p)
{
int n = 0;
for (auto b : _bonds) {
if ((p.y() < b->startAtom->coordinates.y() &&
p.y() > b->endAtom->coordinates.y()) ||
(p.y() > b->startAtom->coordinates.y() &&
p.y() < b->endAtom->coordinates.y())) {
sketcherMinimizerPointF v =
b->endAtom->coordinates - b->startAtom->coordinates;
if (v.y() > SKETCHER_EPSILON || v.y() < -SKETCHER_EPSILON) {
v *= (p.y() - b->startAtom->coordinates.y()) / v.y();
v += b->startAtom->coordinates;
if (p.x() > v.x()) {
n++;
}
}
}
}
return (n % 2) != 0;
}
// std::vector <sketcherMinimizerBond *> _bonds;
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