IMPMULTIFIT_BEGIN_NAMESPACE
void write_connolly_surface(atom::Atoms atoms, base::TextOutput fn,
float density, float probe_radius) {
algebra::Sphere3Ds spheres;
for (unsigned int i = 0; i < atoms.size(); ++i) {
spheres.push_back(core::XYZR(atoms[i]).get_sphere());
}
algebra::ConnollySurfacePoints sps =
algebra::get_connolly_surface(spheres, density, probe_radius);
for (unsigned int i = 0; i < sps.size(); ++i) {
fn.get_stream() << std::setw(5) << sps[i].get_atom(0) + 1 << std::setw(5)
<< sps[i].get_atom(1) + 1 << std::setw(5)
<< sps[i].get_atom(2) + 1 << std::fixed << std::setw(8)
<< std::setprecision(3) << sps[i].get_surface_point()[0]
<< std::setw(8) << std::setprecision(3)
<< sps[i].get_surface_point()[1] << std::setw(8)
<< std::setprecision(3) << sps[i].get_surface_point()[2]
<< std::setw(8) << std::setprecision(3) << sps[i].get_area()
<< std::setw(7) << std::setprecision(3)
<< sps[i].get_normal()[0] << std::setw(7)
<< std::setprecision(3) << sps[i].get_normal()[1]
<< std::setw(7) << std::setprecision(3)
<< sps[i].get_normal()[2] << " 0.500" << std::endl;
}
}
IMPALGEBRA_BEGIN_NAMESPACE
void write_pts(const Vector3Ds &vs, base::TextOutput out) {
for (unsigned int i=0; i< vs.size(); ++i) {
out.get_stream() << spaces_io(vs[i]) << "\n";
}
}
void write_spheres(const Sphere3Ds &vs,
base::TextOutput out) {
for (unsigned int i=0; i< vs.size(); ++i) {
out.get_stream() << spaces_io(vs[i]) << "\n";
}
}