Class ForceField

java.lang.Object
org.jmol.minimize.forcefield.ForceField
Direct Known Subclasses:
ForceFieldMMFF, ForceFieldUFF

public abstract class ForceField extends Object
  • Field Details

  • Constructor Details

    • ForceField

      public 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)
    • 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)