def main(outname,pltname): mol_info = read_output_as_dict(outname) plt_info = read_plt(pltname) name = mol_info['name'] scene = Scene(name) #scene.set_camera((0,4,0.5),(0,0,0.5)) scene.set_camera((0,10,0)) atoms = mol_info['structure'] for i,j in get_bonds_from_distance(atoms): atnoi,xyzi = atoms[i] atnoj,xyzj = atoms[j] scene.add(Cylinder(xyzi,xyzj,0.1)) for atno,xyz in atoms: r,g,b = color[atno] sphere = Sphere(xyz,rscale*radius[atno],(r/255.,g/255.,b/255.)) scene.add(sphere) ptris = mcube_contour(plt_info,0.1) ntris = mcube_contour(plt_info,-0.1) # if desired, compute normals at each vertex ptris = smooth_tris(ptris) ntris = smooth_tris(ntris) if ptris: scene.add(TriangleMesh(ptris,(1,0,0))) if ntris: scene.add(TriangleMesh(ntris,(0,0,1))) scene.write_pov() scene.render() scene.display() return