public static void setAtomProperties(ISetOfAtomContainers set_Renamed, System.Object propKey, System.Object propVal)
{
if (set_Renamed != null)
{
for (int i = 0; i < set_Renamed.AtomContainerCount; i++)
{
AtomContainerManipulator.setAtomProperties(set_Renamed.getAtomContainer(i), propKey, propVal);
}
}
}
/// <returns> The summed implicit hydrogens of all atoms in this set.
/// </returns>
public static int getTotalHydrogenCount(ISetOfAtomContainers set_Renamed)
{
int hCount = 0;
for (int i = 0; i < set_Renamed.AtomContainerCount; i++)
{
hCount += AtomContainerManipulator.getTotalHydrogenCount(set_Renamed.getAtomContainer(i));
}
return(hCount);
}
/// <returns> The summed formal charges of all atoms in this set.
/// </returns>
public static double getTotalFormalCharge(ISetOfAtomContainers set_Renamed)
{
int charge = 0;
for (int i = 0; i < set_Renamed.AtomContainerCount; i++)
{
int thisCharge = AtomContainerManipulator.getTotalFormalCharge(set_Renamed.getAtomContainer(i));
double stoich = set_Renamed.getMultiplier(i);
charge = (int)(charge + stoich * thisCharge);
}
return(charge);
}
public static System.Collections.ArrayList getAllIDs(ISetOfAtomContainers set_Renamed)
{
System.Collections.ArrayList idList = System.Collections.ArrayList.Synchronized(new System.Collections.ArrayList(10));
if (set_Renamed != null)
{
if (set_Renamed.ID != null)
{
idList.Add(set_Renamed.ID);
}
for (int i = 0; i < set_Renamed.AtomContainerCount; i++)
{
idList.Add(AtomContainerManipulator.getAllIDs(set_Renamed.getAtomContainer(i)));
}
}
return(idList);
}
public static void setAtomProperties(ISetOfAtomContainers set_Renamed, System.Object propKey, System.Object propVal)
{
if (set_Renamed != null)
{
for (int i = 0; i < set_Renamed.AtomContainerCount; i++)
{
AtomContainerManipulator.setAtomProperties(set_Renamed.getAtomContainer(i), propKey, propVal);
}
}
}
public static System.Collections.ArrayList getAllIDs(ISetOfAtomContainers set_Renamed)
{
System.Collections.ArrayList idList = System.Collections.ArrayList.Synchronized(new System.Collections.ArrayList(10));
if (set_Renamed != null)
{
if (set_Renamed.ID != null)
idList.Add(set_Renamed.ID);
for (int i = 0; i < set_Renamed.AtomContainerCount; i++)
{
idList.Add(AtomContainerManipulator.getAllIDs(set_Renamed.getAtomContainer(i)));
}
}
return idList;
}
/// <returns> The summed implicit hydrogens of all atoms in this set.
/// </returns>
public static int getTotalHydrogenCount(ISetOfAtomContainers set_Renamed)
{
int hCount = 0;
for (int i = 0; i < set_Renamed.AtomContainerCount; i++)
{
hCount += AtomContainerManipulator.getTotalHydrogenCount(set_Renamed.getAtomContainer(i));
}
return hCount;
}
/// <returns> The summed formal charges of all atoms in this set.
/// </returns>
public static double getTotalFormalCharge(ISetOfAtomContainers set_Renamed)
{
int charge = 0;
for (int i = 0; i < set_Renamed.AtomContainerCount; i++)
{
int thisCharge = AtomContainerManipulator.getTotalFormalCharge(set_Renamed.getAtomContainer(i));
double stoich = set_Renamed.getMultiplier(i);
charge = (int)(charge + stoich * thisCharge);
}
return charge;
}
