public static void Align(List <Pdb.Atom> atoms1, ref List <Pdb.Atom> atoms2)
{
PdbStatic.SelectCommonAtoms(ref atoms1, ref atoms2);
List <Vector> coords1 = atoms1.ListCoord();
List <Vector> coords2 = atoms2.ListCoord();
Trans3 trans = GetTrans(coords1, coords2);
List <Vector> coords2a = new List <Vector>(trans.GetTransformed(coords2));
atoms2 = atoms2.CloneByUpdateCoord(coords2a);
}
public static void SelectCommonAtoms <Atom>(IList <Atom> pdb1_atoms, string ChainIDs1, out List <Atom> atoms1
, IList <Atom> pdb2_atoms, string ChainIDs2, out List <Atom> atoms2
)
where Atom : IAtom
{
HDebug.Assert(ChainIDs1.Length == ChainIDs2.Length);
atoms1 = new List <Atom>();
atoms2 = new List <Atom>();
for (int i = 0; i < ChainIDs1.Length; i++)
{
char ChainID1 = ChainIDs1[i];
char ChainID2 = ChainIDs2[i];
List <Atom> latoms1 = new List <Atom>(pdb1_atoms.SelectByChainID(ChainID1).SelectByAltLoc());
List <Atom> latoms2 = new List <Atom>(pdb2_atoms.SelectByChainID(ChainID2).SelectByAltLoc());
PdbStatic.SelectCommonAtoms(ref latoms1, ref latoms2);
atoms1.AddRange(latoms1);
atoms2.AddRange(latoms2);
}
}
