Added computation of PDBDistanceGrid for all atoms of the backbone (not just alpha-carbons)
AlphaSimplex3D::
AlphaSimplex3D(const ::Vertex& v): alpha_(0), attached_(false)
{
for (int i = 0; i < 4; ++i)
if (v.cell()->vertex(i)->point() == v.point())
Parent::add(v.cell()->vertex(i));
}
AlphaSimplex3D::
AlphaSimplex3D(const Edge& e)
{
Cell_handle c = e.first;
Parent::add(c->vertex(e.second));
Parent::add(c->vertex(e.third));
}
AlphaSimplex3D::
AlphaSimplex3D(const Edge& e, const SimplexSet& simplices, Facet_circulator facet_bg)
{
Cell_handle c = e.first;
Parent::add(c->vertex(e.second));
Parent::add(c->vertex(e.third));
Facet_circulator cur = facet_bg;
SimplexSet::const_iterator cur_iter = simplices.find(AlphaSimplex3D(*cur));
while (cur_iter == simplices.end())
{
++cur;
cur_iter = simplices.find(AlphaSimplex3D(*cur));
}
RealValue min = cur_iter->alpha();
VertexSet::const_iterator v = Parent::vertices().begin();
const Point& p1 = (*v++)->point();
const Point& p2 = (*v)->point();
attached_ = false;
if (facet_bg != 0) do
{
VertexSet::const_iterator v = Parent::vertices().begin();
int i0 = (*cur).first->index(*v++);
int i1 = (*cur).first->index(*v);
int i = 6 - i0 - i1 - (*cur).second;
Point p3 = (*cur).first->vertex(i)->point();
cur_iter = simplices.find(AlphaSimplex3D(*cur));
if (cur_iter == simplices.end()) // cur is infinite
{
++cur; continue;
}
if (CGAL::side_of_bounded_sphere(p1, p2, p3) == CGAL::ON_BOUNDED_SIDE)
attached_ = true;
RealValue val = cur_iter->alpha();
if (val < min)
min = val;
++cur;
} while (cur != facet_bg);
if (attached_)
alpha_ = min;
else
alpha_ = CGAL::squared_radius(p1, p2);
}
AlphaSimplex3D::
AlphaSimplex3D(const Facet& f)
{
Cell_handle c = f.first;
for (int i = 0; i < 4; ++i)
if (i != f.second)
Parent::add(c->vertex(i));
}
AlphaSimplex3D::
AlphaSimplex3D(const Facet& f, const SimplexSet& simplices)
{
Cell_handle c = f.first;
for (int i = 0; i < 4; ++i)
if (i != f.second)
Parent::add(c->vertex(i));
Cell_handle o = c->neighbor(f.second);
int oi = o->index(c);
VertexSet::const_iterator v = Parent::vertices().begin();
const Point& p1 = (*v++)->point();
const Point& p2 = (*v++)->point();
const Point& p3 = (*v)->point();
attached_ = false;
if (CGAL::side_of_bounded_sphere(p1, p2, p3,
c->vertex(f.second)->point()) == CGAL::ON_BOUNDED_SIDE)
attached_ = true;
else if (CGAL::side_of_bounded_sphere(p1, p2, p3,
o->vertex(oi)->point()) == CGAL::ON_BOUNDED_SIDE)
attached_ = true;
else
alpha_ = squared_radius(p1, p2, p3);
if (attached_)
{
SimplexSet::const_iterator c_iter = simplices.find(AlphaSimplex3D(*c));
SimplexSet::const_iterator o_iter = simplices.find(AlphaSimplex3D(*o));
if (c_iter == simplices.end()) // c is infinite
alpha_ = o_iter->alpha();
else if (o_iter == simplices.end()) // o is infinite
alpha_ = c_iter->alpha();
else
alpha_ = std::min(c_iter->alpha(), o_iter->alpha());
}
}
AlphaSimplex3D::
AlphaSimplex3D(const Cell& c): attached_(false)
{
for (int i = 0; i < 4; ++i)
Parent::add(c.vertex(i));
VertexSet::const_iterator v = Parent::vertices().begin();
Point p1 = (*v++)->point();
Point p2 = (*v++)->point();
Point p3 = (*v++)->point();
Point p4 = (*v)->point();
alpha_ = CGAL::squared_radius(p1, p2, p3, p4);
}
bool
AlphaSimplex3D::AlphaOrder::
operator()(const AlphaSimplex3D& first, const AlphaSimplex3D& second) const
{
if (first.alpha() == second.alpha())
return (first.dimension() < second.dimension());
else
return (first.alpha() < second.alpha());
}
std::ostream&
AlphaSimplex3D::
operator<<(std::ostream& out) const
{
for (VertexSet::const_iterator cur = Parent::vertices().begin(); cur != Parent::vertices().end(); ++cur)
out << **cur << ", ";
out << "value = " << value();
return out;
}
void fill_alpha_order(const Delaunay& Dt, AlphaSimplex3DVector& alpha_order)
{
// Compute all simplices with their alpha values and attachment information
AlphaSimplex3D::SimplexSet simplices;
for(Cell_iterator cur = Dt.finite_cells_begin(); cur != Dt.finite_cells_end(); ++cur)
simplices.insert(AlphaSimplex3D(*cur));
std::cout << "Cells inserted" << std::endl;
for(Facet_iterator cur = Dt.finite_facets_begin(); cur != Dt.finite_facets_end(); ++cur)
simplices.insert(AlphaSimplex3D(*cur, simplices));
std::cout << "Facets inserted" << std::endl;
for(Edge_iterator cur = Dt.finite_edges_begin(); cur != Dt.finite_edges_end(); ++cur)
simplices.insert(AlphaSimplex3D(*cur, simplices, Dt.incident_facets(*cur)));
std::cout << "Edges inserted" << std::endl;
for(Vertex_iterator cur = Dt.finite_vertices_begin(); cur != Dt.finite_vertices_end(); ++cur)
simplices.insert(AlphaSimplex3D(*cur));
std::cout << "Vertices inserted" << std::endl;
// Sort simplices by their alpha values
alpha_order.resize(simplices.size());
std::copy(simplices.begin(), simplices.end(), alpha_order.begin());
std::sort(alpha_order.begin(), alpha_order.end(), AlphaSimplex3D::AlphaOrder());
}