Package flanagan.physprop

Examples of flanagan.physprop.IonicRadii

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    // Partition coefficient to be calculated from Born charging equation
    // default radii and charge taken from class IonicRadii
    // if radii not in Ionic Radii, Donnan potential calculated with interface charge neglected
    // Concentrations - Molar
    public void setIon(String ion, double concnA, double concnB, double assocK){
        IonicRadii ir = new IonicRadii();
        this.arrayl.add(ion);
        this.arrayl.add(new Double(concnA));
        this.arrayl.add(new Double(concnB));
        if(concnA>0.0D || concnB>0.0)this.nonZeroConcns++;
        this.arrayl.add(new Double(assocK));
        if(assocK!=0.0D)this.nonZeroAssocK++;
        double rad = 0.0D;
        if(this.radiusType){
            rad = ir.hydratedRadius(ion);
        }
        else{
            rad = ir.radius(ion);
        }

        if(rad==0.0D){
            String mess1 = ion + " radius is not in the IonicRadii list\n";
            String mess2 = "Please enter radius in metres\n";
            rad = Db.readDouble(mess1+mess2);
        }
        this.arrayl.add(new Double(rad));
        int charg = 0;
        charg = ir.charge(ion);
        if(charg==0){
            String mess1 = ion + " charge is not in the IonicRadii list\n";
            String mess2 = "Please enter charge, e.g +2";
            charg = Db.readInt(mess1+mess2);
        }
View Full Code Here
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   // Method to add an ionic species to the  Donnan Equilibrium
    // Partition coefficient to be supplied by user
    // default radii and charge taken from class IonicRadii
    // Concentrations - Molar
    public void setIon(double partCoeff, String ion, double concnA, double concnB, double assocK){
        IonicRadii ir = new IonicRadii();
        this.arrayl.add(ion);
        this.arrayl.add(new Double(concnA));
        this.arrayl.add(new Double(concnB));
        if(concnA>0.0D || concnB>0.0)this.nonZeroConcns++;
        this.arrayl.add(new Double(assocK));
        if(assocK!=0.0D)this.nonZeroAssocK++;
        double rad = 0.0D;
        if(this.includeIc){
            if(this.radiusType){
                rad = ir.hydratedRadius(ion);
            }
            else{
                rad = ir.radius(ion);
            }

            if(rad==0.0D){
                String mess1 = ion + " radius is not in the IonicRadii list\n";
                String mess2 = "Please enter radius in metres\n";
                String mess3 = "Enter 0.0 if you wish interfacial charge to be neglected";
                rad = Db.readDouble(mess1+mess2+mess3);
                if(rad==0.0D)this.includeIc = false;
            }
        }
        this.arrayl.add(new Double(rad));
        int charg = 0;
        charg = ir.charge(ion);
        if(charg==0){
            String mess1 = ion + " charge is not in the IonicRadii list\n";
            String mess2 = "Please enter charge, e.g +2";
            charg = Db.readInt(mess1+mess2);
        }
View Full Code Here
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    // Partition coefficients to be calculated from Born charging equation
    // default radii and charge taken from class IonicRadii
    // association constant = 0.0D
    // Concentrations - Molar
    public void setIon(String ion, double concnA, double concnB){
        IonicRadii ir = new IonicRadii();
        this.arrayl.add(ion);
        this.arrayl.add(new Double(concnA));
        this.arrayl.add(new Double(concnB));
        if(concnA>0.0D || concnB>0.0)this.nonZeroConcns++;
        this.arrayl.add(new Double(0.0D));
        double rad = 0.0D;
        if(this.radiusType){
            rad = ir.hydratedRadius(ion);
        }
        else{
            rad = ir.radius(ion);
        }
        if(rad==0.0D){
            String mess1 = ion + " radius is not in the IonicRadii list\n";
            String mess2 = "Please enter radius in metres\n";
            rad = Db.readDouble(mess1+mess2);
            if(rad==0.0D)this.includeIc = false;
        }
        this.arrayl.add(new Double(rad));
        int charg = 0;
        charg = ir.charge(ion);
        if(charg==0){
            String mess1 = ion + " charge is not in the IonicRadii list\n";
            String mess2 = "Please enter charge, e.g +2";
            charg = Db.readInt(mess1+mess2);
        }
View Full Code Here
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    // Partition coefficients to be supplied by the user
    // default radii and charge taken from class IonicRadii
    // association constant = 0.0D
    // Concentrations - Molar
    public void setIon(double partCoeff, String ion, double concnA, double concnB){
        IonicRadii ir = new IonicRadii();
        this.arrayl.add(ion);
        this.arrayl.add(new Double(concnA));
        this.arrayl.add(new Double(concnB));
        if(concnA>0.0D || concnB>0.0)this.nonZeroConcns++;
        this.arrayl.add(new Double(0.0D));
        double rad = 0.0D;
        if(this.includeIc){
            if(this.radiusType){
                rad = ir.hydratedRadius(ion);
            }
            else{
                rad = ir.radius(ion);
            }

            if(rad==0.0D){
                String mess1 = ion + " radius is not in the IonicRadii list\n";
                String mess2 = "Please enter radius in metres\n";
                String mess3 = "Enter 0.0 if you wish interfacial charge to be neglected";
                rad = Db.readDouble(mess1+mess2+mess3);
                if(rad==0.0D)this.includeIc = false;
            }
        }
        this.arrayl.add(new Double(rad));
        int charg = 0;
        charg = ir.charge(ion);
        if(charg==0){
            String mess1 = ion + " charge is not in the IonicRadii list\n";
            String mess2 = "Please enter charge, e.g +2";
            charg = Db.readInt(mess1+mess2);
        }
View Full Code Here
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    // Method to add an ionic species
    // default radii and charge taken from class IonicRadii
    // if radii not in Ionic Radii, Donnan potential calculated with interface charge neglected
    // Concentrations - Molar
    public void setIon(String ion, double concn, double assocK){
        IonicRadii ir = new IonicRadii();
        this.vec.add(ion);
        this.vec.add(new Double(concn));
        double rad = 0.0D;
        if(this.radiusType){
            rad = ir.hydratedRadius(ion);
        }
        else{
            rad = ir.radius(ion);
        }
        if(rad==0.0D){
            String mess1 = ion + " radius is not in the IonicRadii list\n";
            String mess2 = "Please enter radius in metres\n";
            rad = Db.readDouble(mess1+mess2);
        }
        this.vec.add(new Double(rad));
        int charg = 0;
        charg = ir.charge(ion);
        if(charg==0){
            String mess1 = ion + " charge is not in the IonicRadii list\n";
            String mess2 = "Please enter charge as, e.g +2";
            charg = Db.readInt(mess1+mess2);
        }
View Full Code Here
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    // Method to add an ionic species
    // default radii and charge taken from class IonicRadii
    // association constant = 0.0D
    // Concentrations - Molar
    public void setIon(String ion, double concn){
        IonicRadii ir = new IonicRadii();
        this.vec.add(ion);
        this.vec.add(new Double(concn));
        double rad = 0.0D;
        if(this.radiusType){
            rad = ir.hydratedRadius(ion);
        }
        else{
            rad = ir.radius(ion);
        }
        if(rad==0.0D){
            String mess1 = ion + " radius is not in the IonicRadii list\n";
            String mess2 = "Please enter radius in metres\n";
            rad = Db.readDouble(mess1+mess2);
        }
        this.vec.add(new Double(rad));
        int charg = 0;
        charg = ir.charge(ion);
        if(charg==0){
            String mess1 = ion + " charge is not in the IonicRadii list\n";
            String mess2 = "Please enter charge as, e.g +2";
            charg = Db.readInt(mess1+mess2);
        }
View Full Code Here
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    // Method to add an ionic species
    // default radii and charge taken from class IonicRadii
    // if radii not in Ionic Radii, Donnan potential calculated with interface charge neglected
    // Concentrations - Molar
    public void setIon(String ion, double concn, double assocK){
        IonicRadii ir = new IonicRadii();
        this.vec.add(ion);
        this.vec.add(new Double(concn));
        double rad = 0.0D;
        if(this.radiusType){
            rad = ir.hydratedRadius(ion);
        }
        else{
            rad = ir.radius(ion);
        }
        if(rad==0.0D){
            String mess1 = ion + " radius is not in the IonicRadii list\n";
            String mess2 = "Please enter radius in metres\n";
            rad = Db.readDouble(mess1+mess2);
        }
        this.vec.add(new Double(rad));
        int charg = 0;
        charg = ir.charge(ion);
        if(charg==0){
            String mess1 = ion + " charge is not in the IonicRadii list\n";
            String mess2 = "Please enter charge as, e.g +2";
            charg = Db.readInt(mess1+mess2);
        }
View Full Code Here
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    // Method to add an ionic species
    // default radii and charge taken from class IonicRadii
    // association constant = 0.0D
    // Concentrations - Molar
    public void setIon(String ion, double concn){
        IonicRadii ir = new IonicRadii();
        this.vec.add(ion);
        this.vec.add(new Double(concn));
        double rad = 0.0D;
        if(this.radiusType){
            rad = ir.hydratedRadius(ion);
        }
        else{
            rad = ir.radius(ion);
        }
        if(rad==0.0D){
            String mess1 = ion + " radius is not in the IonicRadii list\n";
            String mess2 = "Please enter radius in metres\n";
            rad = Db.readDouble(mess1+mess2);
        }
        this.vec.add(new Double(rad));
        int charg = 0;
        charg = ir.charge(ion);
        if(charg==0){
            String mess1 = ion + " charge is not in the IonicRadii list\n";
            String mess2 = "Please enter charge as, e.g +2";
            charg = Db.readInt(mess1+mess2);
        }
View Full Code Here
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    // Partition coefficient to be calculated from Born charging equation
    // default radii and charge taken from class IonicRadii
    // if radii not in Ionic Radii, Donnan potential calculated with interface charge neglected
    // Concentrations - Molar
    public void setIon(String ion, double concnA, double concnB, double assocK){
        IonicRadii ir = new IonicRadii();
        this.arrayl.add(ion);
        this.arrayl.add(new Double(concnA));
        this.arrayl.add(new Double(concnB));
        if(concnA>0.0D || concnB>0.0)this.nonZeroConcns++;
        this.arrayl.add(new Double(assocK));
        if(assocK!=0.0D)this.nonZeroAssocK++;
        double rad = 0.0D;
        if(this.radiusType){
            rad = ir.hydratedRadius(ion);
        }
        else{
            rad = ir.radius(ion);
        }

        if(rad==0.0D){
            String mess1 = ion + " radius is not in the IonicRadii list\n";
            String mess2 = "Please enter radius in metres\n";
            rad = Db.readDouble(mess1+mess2);
        }
        this.arrayl.add(new Double(rad));
        int charg = 0;
        charg = ir.charge(ion);
        if(charg==0){
            String mess1 = ion + " charge is not in the IonicRadii list\n";
            String mess2 = "Please enter charge, e.g +2";
            charg = Db.readInt(mess1+mess2);
        }
View Full Code Here
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   // Method to add an ionic species to the  Donnan Equilibrium
    // Partition coefficient to be supplied by user
    // default radii and charge taken from class IonicRadii
    // Concentrations - Molar
    public void setIon(double partCoeff, String ion, double concnA, double concnB, double assocK){
        IonicRadii ir = new IonicRadii();
        this.arrayl.add(ion);
        this.arrayl.add(new Double(concnA));
        this.arrayl.add(new Double(concnB));
        if(concnA>0.0D || concnB>0.0)this.nonZeroConcns++;
        this.arrayl.add(new Double(assocK));
        if(assocK!=0.0D)this.nonZeroAssocK++;
        double rad = 0.0D;
        if(this.includeIc){
            if(this.radiusType){
                rad = ir.hydratedRadius(ion);
            }
            else{
                rad = ir.radius(ion);
            }

            if(rad==0.0D){
                String mess1 = ion + " radius is not in the IonicRadii list\n";
                String mess2 = "Please enter radius in metres\n";
                String mess3 = "Enter 0.0 if you wish interfacial charge to be neglected";
                rad = Db.readDouble(mess1+mess2+mess3);
                if(rad==0.0D)this.includeIc = false;
            }
        }
        this.arrayl.add(new Double(rad));
        int charg = 0;
        charg = ir.charge(ion);
        if(charg==0){
            String mess1 = ion + " charge is not in the IonicRadii list\n";
            String mess2 = "Please enter charge, e.g +2";
            charg = Db.readInt(mess1+mess2);
        }
View Full Code Here
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Related Classes of flanagan.physprop.IonicRadii

  • flanagan.physchem.Donnan
  • flanagan.physchem.GouyChapmanStern
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