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Java and Chemistry: A Simple Chemical Calculator

  • March 8, 2002
  • By Josik Portier
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Lexical analysis of a chemical formula

Calculation of the molecular weight

Usage

Example 1: Calculation of molecular weight

Example 2: Preparation of a solution with a given concentration

Example 3: Preparation of a mixture of two compounds

Download

Lexical analysis of a chemical formula

The initial operation in chemistry is to transform a chemical formula, which is a string corresponding to a sequence of characters and digits, into a molecular weight (a real number). It is obvious for the intellect of the chemist but cannot be easily achieved by the computer.

Lexical analysis of the chemical formula is performed in the class analysis: analysis:

an = new analysis(chemical_formula).

Characters are analysed following the sequence:

7        Beginning of the lexical analysis of a chemical formula with n atoms and n coefficients

o       Atom n and corresponding coefficient

      • First letter has to be uppercase: H, Cl, ..
      • If exists, second letter has to be lowercase: Cl, Al, ...
      • Then could be a number (digit): H2O, Al2O3, ...
      • Could be again a number if the coefficient is more than 9
      • Then could be a dot if it is a real number: Fe0.9O, ...
      • Then could be a digit (first decimal)
      • Then could be again a digit (second decimal)
      • The next character could be a comma: NaCl,H2O
    • Atom n and coefficient are obtained; go to the atom n+1
  • End of the lexical analysis

class analysis{

String chemForm;

float molmas = 0f;

analysis(String cForm){

chemForm = cForm;//Chemical formula

String s[] = new String[20];// Symbols of the elements in the chemical formula

float massat = 0;//Atomic masses ---------------------------------------------

float coeff[] = new float[20];// Coefficients --------------------------------

int len = cForm.length();//Number of characters in the formula

char c;

String ch, coefficient;

int a = 0, i = 0, end = 0;

cForm = cForm + " ";

// Lexical analysis of the chemical formula in args[0]

do{

ch = ""; coefficient = "1"; coeff[a] =0;

// First letter has to be uppercase

c = cForm.charAt(i);

if(Character.isUpperCase(c)){

ch = String.valueOf(c);

s[a] = ch;

i++;

}

// If exists, second letter has to be lowercase

c = cForm.charAt(i);

if(Character.isLowerCase(c)){

ch = String.valueOf(c);

s[a] =s[a] + ch; // The symbol of the element is obtained

i++;

}

// Then could be a number (digit)

c = cForm.charAt(i);

if (Character.isDigit(c)){

coefficient = String.valueOf(c);

i++;

}

// Could be again a number

c = cForm.charAt(i);

if (Character.isDigit(c)){

coefficient = coefficient + String.valueOf(c);

i++;

}

// Then could be a dot if it is a real number

c = cForm.charAt(i);

if(c =='.'){

coefficient = coefficient + ".";

i++;

}

// Then could be a digit (first decimal)

c = cForm.charAt(i);

if (Character.isDigit(c)){

coefficient = coefficient + String.valueOf(c);

i++;

}

// Then could be again a digit (second decimal)

c = cForm.charAt(i);

if (Character.isDigit(c)){

coefficient = coefficient + String.valueOf(c);

i++;

}

c = cForm.charAt(i);

// The next character could be a comma

if(c ==',') i++;

coeff[a] = Float.valueOf(coefficient).floatValue();

if (coeff[a]==0) coeff[a] = 1;

a++;

}while(i<=len-1); // End of the lexical analysis of the chemical formula

end = a - 1;

calc_masmol ms = new calc_masmol(end, s, coeff);

molmas = ms.mt();

}

float result(){return molmas;}

}

Calculation of the molecular weight

Molecular weights are obtained from the class calc_massat. The atomic symbols symb[] and weights ma[], are put in the program as final arrays. This data could be read in an extra file but as they are definitively fixed it is more convenient to compile them.

class calc_masmol{

float masmol;

static final String symb[] = {"Ac", "Ag", "Al", "Am", "As", "At", "Au", "B", "Ba",

"Be", "Bi", "Bk", "Br", "C", "Ca", "Cd", "Ce", "Cf", "Cl", "Co", "Cr", "Cs", "Cu",

"Dy", "Er", "Es", "Eu", "F", "Fe", "Ga", "Gd", "Ge", "H", "Hf", "Hg", "Ho", "I",

"In", "Ir", "K", "La", "Li", "Lu", "Lr", "Md", "Mg", "Mn", "Mo", "N", "Na", "Nb",

"Nd", "Ni", "No", "Np", "Os", "P", "Pa", "Pb", "Pd", "Pm", "Po", "Pr", "Pt", "Pu",

"Ra", "Rb", "Re", "Rh", "Ru", "S", "Sb", "Sc", "Se", "Si", "Sm", "Sn", "Sr", "Ta",

"Tb", "Tc", "Te", "Th", "Ti", "Tl", "Tm", "U", "V", "W", "Y", "Yb", "Zn", "Zr", "O"};

static final float ma[] = {227.0278f, 107.8682f, 26.98f, 243.0614f, 74.9216f, 209.987f,

196.966f, 10.811f, 137.327f, 9.012f, 208.980f, 247.07f, 79.904f, 12.011f,

40.078f, 112.411f,140.115f, 251.0796f, 35.4527f, 58.933f, 51.996f, 132.905f,

63.546f, 162.50f, 167.26f, 252.083f, 151.965f, 18.998f, 55.847f, 69.723f,

157.25f, 72.61f, 1.00794f, 178.49f, 200.59f, 164.930f, 126.905f, 114.82f,

192.22f, 39.0983f,138.906f, 6.941f, 174.967f, 260.1053f, 258.099f, 24.305f,

54.938f, 95.94f, 14.007f, 22.90f, 92.906f, 144.24f, 58.69f, 259.1009f, 237.048f,

190.2f, 30.974f, 231.036f,207.2f, 106.42f, 146.915f, 208.9824f, 140.908f,

195.08f, 244.064f, 226.03f, 85.47f, 186.207f, 102.91f, 101.07f, 32.066f, 121.75f,

44.96f, 78.96f, 28.09f, 150.36f, 118.71f, 87.62f, 180.95f, 158.93f, 98.91f,

127.6f, 232.04f, 47.88f, 204.38f, 168.93f, 238.029f, 50.94f, 183.85f, 88.91f,

173.04f, 65.39f, 91.224f, 15.994f};

calc_masmol(int ed, String s[], float coeff[]){

float massat[] = new float[ed + 1];

for (int a = 0; a <= ed; a++){

for (int i = 0; i<=symb.length-1; i++ ){

if (s[a].equals(symb[i])){

massat[a] = ma[i];

break;

}

}

}

for (int a = 0; a <= ed; a++)

if (massat[a] > 0) masmol= masmol + massat[a]*coeff[a];

else {

masmol=0;

break;

}

}

float mt(){return masmol;}

}

Usage

These two previous classes can be used for many purposes in chemistry such as calculation of a molecular weight, preparation of a solution with a given concentration or preparation of a mixture of two compounds (obviously of n compounds).

In the next applications, formulae must be case sensitive: NaCl. The coefficient of the element has to be written after the symbol: C6H6. Non integer coefficients are accepted:  Ba0.5Sr0.5TiO3. Additive formula - NaClO4,H2O - is also possible but formula like FeCl3,6H2O is not accepted and has to be written FeCl3, H12O6.

In order to shorten this article, the exceptions are not considered in the following lines but they are in the downlodable application (chemCalcApp.java)

Example 1: Calculation of molecular weight

A very simple application can be written :

public class chemCalcApp{

public static void main (String[] args){

analysis an = new analysis(args[0]);

System.out.println("Molecular weight of " + args[0] + " = " + an.result() + "g");

}

}

The result in the console is as following

D>java chemCalcApp H2O

Molecular weight of H2O = 18.00988g

Example 2: Preparation of a solution with a given concentration

public class calcsol{

public static void main (String[] args){

analysis an = new analysis(args[0]);

System.out.println("Weigth " + an.result()*Float.valueOf(args[1]).floatValue()

+ " g "+ " of " + args[0] + " for 1 liter of solvent");

}

}

The chemical formula and the desired concentration are obtained from the command line as args[0] and args[1].

In the console:

D>java calcsol NaCl 0.01

Weigth 0.58352697 g of NaCl for 1 liter of solvent

Example 3: Preparation of a mixture of two compounds

public class mixing{

public static void main (String[] args){

analysis an1 = new analysis(args[0]); float w1 = an1.result();

analysis an2 = new analysis(args[1]); float w2 = an2.result();

float coef1 = Float.valueOf(args[2]).floatValue();

float coef2 = Float.valueOf(args[3]).floatValue();

float total = Float.valueOf(args[4]).floatValue();

float totalmolmas = w1*coef1 + w2*coef2;

System.out.println("Amount to weight for a total mass of " + total + "g");

System.out.println(args[0] + " = "+ w1*total/totalmolmas + " g ");

System.out.println(args[1] + " = "+ w2*total/totalmolmas + " g ");

}

}

The chemical formulae (args[0] and args[1]), the molar coefficients (args[2] and args[3]) and the desired total weight (args[4]) are obtained from the command line as.

In the console:

D>java mixing NaCl KCl 1 1 10

Amount to weight for a total mass of 10.0g

NaCl = 4.3905997 g

KCl = 5.6094 g

The corresponding applets are found at:

http://www.icmcb.u-bordeaux.fr/chemcalc/ccindex.html

Download

Download chemCalcApp.java  = 5K

download the applets: = 1.23 M

About the Author

Josik Portier is Directeur de Recherche at the Institut de Chimie de la Matihre Condensie de Bordeaux of the Centre National de la Recherche Scientifique.






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