C# (CSharp) ISetOfAtomContainers.getMultiplier Examples

Example #1

File: SetOfAtomContainersManipulator.cs Project: carlhuth/GenXSource

        /// <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);
        }

Example #2

File: SetOfAtomContainersManipulator.cs Project: xuchuansheng/GenXSource

 /// <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;
 }