static Pdb PsfgenExt_AlignTo(Pdb pdb, Pdb alignto)
{
var dictpdb = pdb.atoms.SelectByName("CA").GroupChainIDResSeq();
var dictaln = alignto.atoms.SelectByName("CA").GroupChainIDResSeq();
List <Vector> coordpdb = new List <Vector>();
List <Vector> coordaln = new List <Vector>();
foreach (char ch in dictpdb.Keys)
{
if (dictaln.ContainsKey(ch) == false)
{
continue;
}
foreach (var resi in dictpdb[ch].Keys)
{
var atompdb = dictpdb[ch][resi];
if (atompdb.Count != 1)
{
throw new HException(string.Format(">1 number of CA in chain {0} resi {1} in atompdb", ch, resi));
}
if (dictaln[ch].ContainsKey(resi) == false)
{
continue;
}
var atomaln = dictaln[ch][resi];
if (atomaln.Count != 1)
{
throw new HException(string.Format(">1 number of CA in chain {0} resi {1} in atomaln", ch, resi));
}
HDebug.Assert(coordpdb.Count == coordaln.Count);
coordpdb.Add(atompdb[0].coord);
coordaln.Add(atomaln[0].coord);
}
}
var trans = Align.MinRMSD.GetTrans(coordaln, coordpdb);
Dictionary <Pdb.IAtom, Vector> newcoords = new Dictionary <Pdb.IAtom, Vector>();
foreach (var atom in pdb.atoms)
{
newcoords.Add(atom, trans.DoTransform(atom.coord));
}
foreach (var atom in pdb.hetatms)
{
newcoords.Add(atom, trans.DoTransform(atom.coord));
}
var npdb = pdb.CloneUpdateCoord(newcoords);
return(npdb);
}
