/// <summary>
///
/// </summary>
/// <param name="pdbId"></param>
/// <returns></returns>
public Dictionary <string, Dictionary <string, AtomInfo[]> > GetPdbBiolUnits(string pdbId, string[] nonMonomerBUs)
{
PdbBuGenerator pdbBuBuilder = new PdbBuGenerator();
string zippedXmlFile = Path.Combine(ProtCidSettings.dirSettings.coordXmlPath, pdbId + ".xml.gz");
string xmlFile = ParseHelper.UnZipFile(zippedXmlFile, ProtCidSettings.tempDir);
// Hashtable pdbBiolUnits = pdbBuBuilder.BuildPdbBusFromCoordFile(xmlFile, nonMonomerBUs, "ALL");
Dictionary <string, Dictionary <string, AtomInfo[]> > pdbBiolUnits = pdbBuBuilder.BuildPdbBus(pdbId, nonMonomerBUs, false);
if (pdbBiolUnits.Count == 0)
{
if (IsEntryNmrStructure(pdbId))
{
Dictionary <string, Dictionary <string, AtomInfo[]> > asymUnitHash = GetAsymUnit(pdbId);
// the BuID is set to be 1 for NMR structure
// the NMR biological unit is same as asymunit
pdbBiolUnits.Add("1", asymUnitHash["0"]);
}
}
File.Delete(xmlFile);
return(pdbBiolUnits);
}
