Class ForceField

Method Details

• clear

  public abstract void clear()

• setModel

  public abstract boolean setModel(BS bsElements, int elemnoMax) throws JmolAsyncException

  Throws:

  JmolAsyncException

• setModelFields

  protected void setModelFields()

• setConstraints

  public void setConstraints(Minimizer m)

• steepestDescentInitialize

  public void steepestDescentInitialize(int stepMax, double criterion, double trustRadius)

  /////////// calculation /////////////////

• steepestDescentTakeNSteps

  public boolean steepestDescentTakeNSteps(int n, boolean doUpdateAtoms)

  Parameters:

  n - always 1 in Jmol

  doUpdateAtoms -

  Returns:

  true if successful

• energyFull

  public double energyFull(boolean gradients, boolean isSilent)

• detectExplosion

  public boolean detectExplosion()

• getCurrentStep

  public int getCurrentStep()

• getEnergy

  public double getEnergy()

• getAtomList

  public String getAtomList(String title)

• getEnergyDiff

  public double getEnergyDiff()

• getLogData

  public String getLogData()

• toUserUnits

  public float toUserUnits(double energy)

• log

  public void log(String s)

• getBufferedReader

  protected BufferedReader getBufferedReader(String resourceName) throws IOException

  Throws:

  IOException

• recalculateEnergy

  public void recalculateEnergy()

• setNth

  public void setNth(int n)