public Pdb GetTransformed(Trans3 trans)
{
Element[] nelements = new Element[elements.Length];
for (int i = 0; i < elements.Length; i++)
{
if (typeof(Atom).IsInstanceOfType(elements[i]))
{
Atom atom = (Atom)elements[i];
Vector pt = atom.coord;
pt = trans.DoTransform(pt);
atom = Atom.FromString(atom.GetUpdatedLine(pt));
nelements[i] = atom;
}
else if (typeof(Hetatm).IsInstanceOfType(elements[i]))
{
Hetatm hetatm = (Hetatm)elements[i];
Vector pt = hetatm.coord;
pt = trans.DoTransform(pt);
hetatm = Hetatm.FromString(hetatm.GetUpdatedLine(pt));
nelements[i] = hetatm;
}
else
{
nelements[i] = elements[i].UpdateElement();
}
}
return(new Pdb(nelements));
}
public Pdb CloneUpdateCoord(Dictionary <IAtom, Vector> iatom2coord)
{
Element[] newelements = new Element[elements.Length];
for (int i = 0; i < elements.Length; i++)
{
Element elem = elements[i];
if (elem is IAtom)
{
if (iatom2coord.ContainsKey(elem as IAtom))
{
Vector coord = iatom2coord[elem as IAtom];
Element nelem = null;
if (elem is Atom)
{
if (nelem != null)
{
throw new HException("(nelem != null)");
}
Atom atom = elem as Atom;
nelem = Atom.FromString(atom.GetUpdatedLine(coord));
}
if (elem is Hetatm)
{
if (nelem != null)
{
throw new HException("(nelem != null)");
}
Hetatm hetatm = elem as Hetatm;
nelem = Hetatm.FromString(hetatm.GetUpdatedLine(coord));
}
if (nelem == null)
{
throw new NotImplementedException();
}
elem = nelem;
}
}
newelements[i] = elem.UpdateElement();
}
return(new Pdb(newelements));
}