void NeighborList::initOneTwo()
{
unsigned int numAtoms = m_atoms.size();
if (!numAtoms)
return;
m_oneTwo.resize(m_atoms.size());
m_oneThree.resize(m_atoms.size());
if (m_atoms.isEmpty())
return;
Molecule *molecule = m_atoms.first()->molecule();
if (!molecule) {
qDebug() << "Error, null molecule returned in NeighborList::initOneTwo()";
return;
}
foreach (Atom *atom, m_atoms) {
foreach (unsigned long id1, atom->neighbors()) {
Atom *nbr1 = molecule->atomById(id1);
m_oneTwo[atom->index()].push_back(nbr1->index());
m_oneTwo[nbr1->index()].push_back(atom->index());
foreach (unsigned long id2, nbr1->neighbors()) {
Atom *nbr2 = molecule->atomById(id2);
if (atom->index() == nbr2->index())
continue;
m_oneThree[atom->index()].push_back(nbr2->index());
m_oneThree[nbr2->index()].push_back(atom->index());
}
}
}
bool RingEngine::renderRing(const QList<unsigned long> &ring, PainterDevice *pd)
{
// We need to get rid of the constness in order to get the atoms
Molecule *mol = const_cast<Molecule *>(pd->molecule());
// Calculate an appropriate normal and use it for all the triangles in the
// ring - this will give consistent lighting.
Eigen::Vector3d v1, v2, norm;
v1 = *mol->atomById(ring[1])->pos() - *mol->atomById(ring[0])->pos();
v2 = *mol->atomById(ring[2])->pos() - *mol->atomById(ring[1])->pos();
norm = v1.cross(v2);
if (norm.dot(pd->camera()->backTransformedZAxis()) > 0) norm *= -1;
// Disable face culling for ring structures.
glDisable(GL_CULL_FACE);
// Optimize for smaller ring structures
switch (ring.size()) {
case 3:
// Single triangle - easy
pd->painter()->setColor(ringColors[0][0], ringColors[0][1],
ringColors[0][2], m_alpha);
pd->painter()->drawTriangle(*mol->atomById(ring[0])->pos(),
*mol->atomById(ring[1])->pos(),
*mol->atomById(ring[2])->pos(),
norm);
break;
case 4:
// Two triangles
pd->painter()->setColor(ringColors[1][0], ringColors[1][1],
ringColors[1][2], m_alpha);
pd->painter()->drawTriangle(*mol->atomById(ring[0])->pos(),
*mol->atomById(ring[1])->pos(),
*mol->atomById(ring[2])->pos(),
norm);
pd->painter()->drawTriangle(*mol->atomById(ring[0])->pos(),
*mol->atomById(ring[2])->pos(),
*mol->atomById(ring[3])->pos(),
norm);
break;
case 5:
// Three triangles
pd->painter()->setColor(ringColors[2][0], ringColors[2][1],
ringColors[2][2], m_alpha);
pd->painter()->drawTriangle(*mol->atomById(ring[0])->pos(),
*mol->atomById(ring[1])->pos(),
*mol->atomById(ring[2])->pos(),
norm);
pd->painter()->drawTriangle(*mol->atomById(ring[0])->pos(),
*mol->atomById(ring[2])->pos(),
*mol->atomById(ring[3])->pos(),
norm);
pd->painter()->drawTriangle(*mol->atomById(ring[0])->pos(),
*mol->atomById(ring[3])->pos(),
*mol->atomById(ring[4])->pos(),
norm);
break;
case 6:
// Four triangles
pd->painter()->setColor(ringColors[3][0], ringColors[3][1],
ringColors[3][2], m_alpha);
pd->painter()->drawTriangle(*mol->atomById(ring[0])->pos(),
*mol->atomById(ring[1])->pos(),
*mol->atomById(ring[2])->pos(),
norm);
pd->painter()->drawTriangle(*mol->atomById(ring[2])->pos(),
*mol->atomById(ring[3])->pos(),
*mol->atomById(ring[4])->pos(),
norm);
pd->painter()->drawTriangle(*mol->atomById(ring[4])->pos(),
*mol->atomById(ring[5])->pos(),
*mol->atomById(ring[0])->pos(),
norm);
pd->painter()->drawTriangle(*mol->atomById(ring[0])->pos(),
*mol->atomById(ring[2])->pos(),
*mol->atomById(ring[4])->pos(),
norm);
break;
default:
// The generic case - find the centre of the ring and draw a triangle fan
pd->painter()->setColor(ringColors[4][0], ringColors[4][1],
ringColors[4][2], m_alpha);
Vector3d center;
for (int i = 0; i < ring.size(); i++)
center += *mol->atomById(ring[i])->pos();
center /= ring.size();
for (int i = 0; i < ring.size()-1; i++)
pd->painter()->drawTriangle(center,
*mol->atomById(ring[i])->pos(),
*mol->atomById(ring[i+1])->pos(),
norm);
pd->painter()->drawTriangle(center,
*mol->atomById(ring[ring.size()-1])->pos(),
*mol->atomById(ring[0])->pos(),
norm);
}
return true;
}
