termo.optimization.VDWBinaryParameterOptimizer Maven / Gradle / Ivy

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Thermodynamics properties and equilibria calculations for chemical engineering.
There is a newer version: 3.5
//package termo.optimization;
//
//import java.util.ArrayList;
//import java.util.HashMap;
//import termo.binaryParameter.BinaryInteractionParameter;
//import termo.component.Component;
//import termo.component.VanDerWaalsParameters;
//import termo.data.ExperimentalDataBinary;
//import termo.eos.Cubic;
//import termo.equilibrium.BubblePoint;
//import termo.equilibrium.EquilibriaPhaseSolution;
//
///**
// *
// * @author Hugo Redon
// */
//public class VDWBinaryParameterOptimizer {
//
//    BubblePoint bubbleCalculator;
//    
//    public VDWBinaryParameterOptimizer() {
//        bubbleCalculator = new BubblePoint();
//    }
//
//    public double optimizeParameter(Cubic eos, ArrayList data) {
//      //  if(data.getDataType().equals(ExperimentalDataType.PRESSURE_CONSTANT)){
//            return bubbleTemperatureOptimization(eos,data, 1e-4,1e-5);
//   //     }else{
// //           return bubblePressureOptimization(eos,data);
//  //      }
//    }
//
//    private double bubbleTemperatureOptimization(Cubic eos, ArrayList data, double phaseEquilibriaTolerance,double optimizationTolerance) {
//        
//        ExperimentalDataBinary data0 =data.get(0);
//        Component referenceComponent = data0.getReferenceComponent();
//        Component nonReferenceComponent = data0.getNonReferenceComponent();
//        
//        BinaryInteractionParameter k = new BinaryInteractionParameter();
//        
//        double k12 = 0;
//        k.setValue(referenceComponent, nonReferenceComponent, k12, true);
//        
//        double objectiveFunction = firstDerivative(data, k, eos, phaseEquilibriaTolerance);
//        double iterations =0;
//        
//        while(objectiveFunction > optimizationTolerance | iterations == 1000){
//            iterations++;
//            double d1 = firstDerivative(data, k, eos, phaseEquilibriaTolerance);
//            double d2 = secondDerivative(data, k, eos, phaseEquilibriaTolerance);
//            
//            k12 = k12 - d1 / d2;
//            
//            k.setValue(referenceComponent, nonReferenceComponent, k12, true);
//            objectiveFunction = firstDerivative(data, k, eos, phaseEquilibriaTolerance);
//            
//        }
//     
//        return k12;
//        
//    }
//    
//    private double secondDerivative(ArrayList data,BinaryInteractionParameter kinteraction,Cubic eos, double tolerance){
//             
//        ExperimentalDataBinary data0 =data.get(0);   
//         Component c1 = data0.getReferenceComponent();
//        Component c2 = data0.getNonReferenceComponent();
//        
//        double k1 = kinteraction.getValue(c1, c2);
//        double deltaK = 0.001;
//        double k2 = k1 + deltaK;
//        
//        BinaryInteractionParameter kinteraction_ = new BinaryInteractionParameter();
//        kinteraction_.setValue(c1, c2, k2, true);
//        
//        double m1 = firstDerivative(data, kinteraction, eos, tolerance);
//        double m2 = firstDerivative(data, kinteraction_, eos, tolerance);
//        
//        return (m2 - m1) / deltaK;
//    }
//    
//    private double firstDerivative(ArrayList  data,BinaryInteractionParameter kinteraction,Cubic eos, double tolerance){
//       ExperimentalDataBinary data0 =data.get(0);   
//        Component c1 = data0.getReferenceComponent();
//        Component c2 = data0.getNonReferenceComponent();
//        
//        double k1 = kinteraction.getValue(c1, c2);
//        double deltaK = 0.001;
//        double k2 = k1 + deltaK;
//        
//        BinaryInteractionParameter kinteraction_ = new BinaryInteractionParameter();
//        kinteraction_.setValue(c1, c2, k2, true);
//        
//        double error1 = calculateTempError(data, kinteraction, eos, tolerance);
//        double error2 = calculateTempError(data, kinteraction_, eos, tolerance);
//        
//        return (error2 - error1) / deltaK;
//        
//    }
//    
//    private double calculateTempError(ArrayList dataList,BinaryInteractionParameter kinteraction, Cubic eos, double tolerance){
//            ExperimentalDataBinary data0 =dataList.get(0);  
//            ArrayList components2 = data0.getComponents();     
//            
//            double error = 0;
//        for(ExperimentalDataBinary data : dataList){
//            double pressure =data.getPressure();
//            HashMap expLiquidFractions = data.getLiquidFractions();
//      
//            EquilibriaPhaseSolution solution = bubbleCalculator.getTemperature(pressure, expLiquidFractions, components2, eos, kinteraction, tolerance);
//            
//            double tempCalc = solution.getTemperature();
//            double tempExp = data.getTemperature();
//            
//            error += Math.pow((tempCalc- tempExp)/tempExp,2);
//            
//        }
//        
//        return error;
//    }
//
//    private double bubblePressureOptimization(Cubic eos, ArrayList data) {
//        throw new UnsupportedOperationException("Not yet implemented");
//    }
//    
//}