public static Pdb CopyPdbOccupancyForMergedPsf(Pdb copyto, Pdb copyfrom1, Pdb copyfrom2)
{
KDTreeDLL.KDTree <Pdb.Atom> kdtree = new KDTreeDLL.KDTree <Pdb.Atom>(3);
foreach (var atom in copyfrom1.atoms)
{
kdtree.insert(atom.coord, atom);
}
foreach (var atom in copyfrom2.atoms)
{
kdtree.insert(atom.coord, atom);
}
Pdb pdb = copyto.Clone();
List <string> nlines = new List <string>();
for (int i = 0; i < pdb.elements.Length; i++)
{
var elemi = pdb.elements[i];
if ((elemi is Pdb.Atom) == false)
{
nlines.Add(elemi.line);
}
else
{
var atomi = elemi as Pdb.Atom;
var atomx = kdtree.nearest(atomi.coord);
HDebug.Assert(atomi.coord[0] == atomx.coord[0]);
HDebug.Assert(atomi.coord[1] == atomx.coord[1]);
HDebug.Assert(atomi.coord[2] == atomx.coord[2]);
/// 55 - 60 Real(6.2) occupancy Occupancy.
char[] line = atomi.line.ToCharArray();
line[55 - 1] = atomx.line[55 - 1];
line[56 - 1] = atomx.line[56 - 1];
line[57 - 1] = atomx.line[57 - 1];
line[58 - 1] = atomx.line[58 - 1];
line[59 - 1] = atomx.line[59 - 1];
line[60 - 1] = atomx.line[60 - 1];
string nline = line.HToString();
nlines.Add(nline);
Pdb.Atom natomi = Pdb.Atom.FromString(nline);
pdb.elements[i] = natomi;
}
}
return(pdb);
}
