func (m *Molecule) Paths(width, height float64) ln.Paths {
scene := ln.Scene{}
nodes := make([]ln.Vector, len(m.Atoms))
for i, atom := range m.Atoms {
nodes[i] = ln.Vector{atom.X, atom.Y, atom.Z}
}
mid := ln.BoxForVectors(nodes).Center()
for i, node := range nodes {
nodes[i] = node.Sub(mid)
}
eye := CameraPosition(nodes)
center := ln.Vector{}
fov := CameraFOV(nodes, eye, center)
up := ln.Vector{0, 0, 1}
for i, node := range nodes {
atom := m.Atoms[i]
radius := float64(AtomicRadii[atom.Symbol]) / 100
scene.Add(ln.NewOutlineSphere(eye, up, node, radius*0.5))
}
for _, bond := range m.Bonds {
v0 := nodes[bond.I]
v1 := nodes[bond.J]
r := float64(bond.Type) / 16
scene.Add(ln.NewTransformedOutlineCylinder(eye, up, v0, v1, r))
}
return scene.Render(eye, center, up, width, height, fov, 0.1, 100, 0.01)
}
func (m *Molecule) Paths(width, height float64) ln.Paths {
scene := ln.Scene{}
camera := m.Camera()
eye := camera.Eye.ln()
center := camera.Center.ln()
up := camera.Up.ln()
fovy := camera.Fovy
spheres, cylinders := m.Solids()
for _, s := range spheres {
scene.Add(ln.NewOutlineSphere(eye, up, s.Center.ln(), s.Radius*0.5))
}
for _, c := range cylinders {
scene.Add(ln.NewTransformedOutlineCylinder(eye, up, c.A.ln(), c.B.ln(), c.Radius))
}
return scene.Render(eye, center, up, width, height, fovy, 0.1, 100, 0.01)
}