gmaldona / molecular_modelling

Java/Processing 3 application that simulates interaction between atoms in a molecule

Molecular Modelling (WIP)

Java/Processing 3 application that simulates interaction between atoms in a molecule

This program is divided into seven different classes:

The classes shown below are abstracted and only shows the most important variables and methods

The Nucleus Class:

class Nucleus { 
  int AtomicNumber;
  String symbol, name;
  double AtomicWeight, mass;
  int numberOfProtons, numberOfElectrons;
  double radius;
  double electronegativity, firstIonizationEnergy;
  int[] oxidationStates;
  int[] RGB;
}

This class handles initializing the properties of each atom object

The Electron Class:

class Electron {
  int n, l, m, s;
  
  void returnQuantumNumbers(); 
}

This class handles initializing the properties of each electron ojbect and can return the values

The Atom Class:

class Atom extends Nucleus {
  HashMap<String, List<Electron>> Quantum;
  int charge;
  int numberOfElectrons;
  int energyLevels;
  int x, y, z;
  
  void setUpOrbitals();
  void returnOrbital();
  String[] returnProperties();
  int getValanceElectrons();
}

This class joins the nucleus and electron classes together to make an Atom object. The class also holds the x, y, z positions of the atom for when modelling them in 3-Dimensional space

The Bond Class:

class Bond {
  Atom atom1, atom2;
  int numberOfBonds;
  
  void addBond();
  double getBondPolarity();
}

This class is responsible for creating the bond information between two atoms

The Molecule Class:

class Molecule {
  ArrayList<Atom> atoms;
  String[] atomNames;
  
  void dissectMolecule(String molecule);
  int findAtomicNumber(String AtomicSymbol);
  public String[] getAtoms();
}

This class is responsible for dissecting the user's input molecule and breaking each character into a separate atom object with the method dissectMolecule(String molecule). With each atomic symbol broken down, the atomic number can be found with findAtomicNumber(String AtomicSymbol).

The Startup Class:

class Startup {
  void startupWindow();
}

This class contains all of the methods that displays the menus and grabs user input. Other windows within this class displays information about the molecule entered

The Environment Class:

class Environment extends PApplet {
  void setup();
  void draw();
}

This class uses the library processing and peasy cam to 3-D model