public static bool[][] GetInterChainContactBools(IStructure structure)
{
// Identify inter-chain contacts and then map all aas in the structure to true/false
Selection contactAas = Clash.GetContactSelection(structure.ToArray());
bool[][] contacts = structure.Select(chain => chain.Select(aa => contactAas.Aas.Contains(aa)).ToArray()).ToArray();
return(contacts);
}
public static Selection GetContacts(IStructure structure)
{
Selection selection = Clash.GetContactSelection(structure.ToArray());
return(selection);
}
/// <summary>
/// Given a selection and two structures - an original and a cloned structure, returns a selection
/// matching the original selection, but for the cloned structure
/// </summary>
/// <param name="template"></param>
/// <param name="templateStructure"></param>
/// <param name="cloneStructure"></param>
/// <returns></returns>
public static Selection Clone(Selection template, IStructure templateStructure, IStructure cloneStructure)
{
Selection result = new Selection();
if (template.Structures.Contains(templateStructure))
{
result.Structures.Add(cloneStructure);
}
if (template.Atoms.Count == 0 && template.Aas.Count == 0 && template.Chains.Count == 0)
{
return(result);
}
IChain[] tChains = templateStructure.ToArray();
IChain[] cChains = cloneStructure.ToArray();
Trace.Assert(tChains.Length == cChains.Length);
if (template.Chains.Count > 0)
{
for (int i = 0; i < tChains.Length; i++)
{
if (template.Chains.Contains(tChains[i]))
{
result.Chains.Add(cChains[i]);
}
}
}
if (template.Aas.Count == 0 && template.Atoms.Count == 0)
{
return(result);
}
IAa[] tAas = tChains.SelectMany(chain => chain).ToArray();
IAa[] cAas = cChains.SelectMany(chain => chain).ToArray();
Trace.Assert(tAas.Length == cAas.Length);
if (template.Aas.Count > 0)
{
for (int i = 0; i < tAas.Length; i++)
{
if (template.Aas.Contains(tAas[i]))
{
result.Aas.Add(cAas[i]);
}
}
}
if (template.Atoms.Count == 0)
{
return(result);
}
IAtom[] tAtoms = tAas.SelectMany(aa => aa).ToArray();
IAtom[] cAtoms = cAas.SelectMany(aa => aa).ToArray();
Trace.Assert(tAtoms.Length == cAtoms.Length);
for (int i = 0; i < tAtoms.Length; i++)
{
if (template.Atoms.Contains(tAtoms[i]))
{
result.Atoms.Add(cAtoms[i]);
}
}
return(result);
}
