public static List <ATOM_Record> FindAtomInteractingWithOtherProteinInterfaces(ATOM_Record atom, InteractionBetweenProteinInterfacesListContainer interactionBetweenProteinInterfacesContainer, FindAtomInteractingWithAnotherProteinInterfaceOptions findAtomInteractingWithAnotherProteinInterfaceOptions)
{
if (ParameterValidation.IsAtomNullOrEmpty(atom))
{
throw new ArgumentNullException(nameof(atom));
}
if (ParameterValidation.IsInteractionBetweenProteinInterfacesListContainerNullOrEmpty(interactionBetweenProteinInterfacesContainer))
{
////////Console.WriteLine("empty");
return(null);
}
List <InteractionBetweenProteinInterfaces> searchList = null;
if (findAtomInteractingWithAnotherProteinInterfaceOptions == FindAtomInteractingWithAnotherProteinInterfaceOptions.FindAtomsInteractingWithOtherProteinInterfaces)
{
searchList = interactionBetweenProteinInterfacesContainer.InteractionBetweenProteinInterfacesList;
}
else if (findAtomInteractingWithAnotherProteinInterfaceOptions == FindAtomInteractingWithAnotherProteinInterfaceOptions.FindAtomsInteractingWithNonProteinInterfaces)
{
searchList = interactionBetweenProteinInterfacesContainer.InteractionBetweenNonProteinInterfacesList;
}
else
{
throw new NotImplementedException();
}
if (searchList == null)
{
////////Console.WriteLine("returning null");
return(null);
}
var result = new List <ATOM_Record>();
foreach (InteractionBetweenProteinInterfaces interaction in searchList)
{
if (interaction.Atom1.Atom == atom && interaction.Atom2.Atom != atom)
{
//return interaction.Atom1.Atom;
result.Add(interaction.Atom2.Atom);
}
if (interaction.Atom1.Atom != atom && interaction.Atom2.Atom == atom)
{
//return interaction.Atom2.Atom;
result.Add(interaction.Atom1.Atom);
}
}
//if (result.Count == 0)
//{
// //////Console.WriteLine("returning empty list");
//}
return(result);
}
public static Point1D AtomResidueSequencePoint1D(ATOM_Record atom)
{
if (ParameterValidation.IsAtomNullOrEmpty(atom))
{
throw new ArgumentOutOfRangeException(nameof(atom));
}
return(new Point1D(atom.resSeq.FieldValue));
}
public static Point3D AtomPoint3D(ATOM_Record atom)
{
if (ParameterValidation.IsAtomNullOrEmpty(atom))
{
throw new ArgumentOutOfRangeException(nameof(atom));
}
return(new Point3D(atom.x.FieldValue, atom.y.FieldValue, atom.z.FieldValue));
}