Class Minimizer

java.lang.Object
org.jmol.minimize.Minimizer

public class Minimizer extends Object
  • Field Details

    • staticID

      public static int staticID
    • id

      public int id
    • vwr

      public Viewer vwr
    • atoms

      public Atom[] atoms
    • bonds

      public Bond[] bonds
    • rawBondCount

      public int rawBondCount
    • bsAtoms

      public BS bsAtoms
    • constraints

      public Lst<MMConstraint> constraints
    • minAtoms

      public MinAtom[] minAtoms
    • minBonds

      public MinBond[] minBonds
    • minAngles

      public MinAngle[] minAngles
    • minTorsions

      public MinTorsion[] minTorsions
    • bsMinFixed

      public BS bsMinFixed
    • units

      public String units
  • Constructor Details

    • Minimizer

      public Minimizer()
  • Method Details

    • setProperty

      public Minimizer setProperty(String propertyName, Object value)
    • minimize

      public boolean minimize(int steps, double crit, BS bsSelected, BS bsFixed, BS bsBasis, int flags, String ff) throws JmolAsyncException
      Throws:
      JmolAsyncException
    • getProperty

      public Object getProperty(String propertyName, int param)
      Parameters:
      propertyName -
      param -
      Returns:
      Object
    • getAngles

      public void getAngles()
    • getTorsions

      public void getTorsions(boolean isMMFF)
    • getForceField

      public ForceField getForceField(String ff) throws JmolAsyncException
      Throws:
      JmolAsyncException
    • minimizationOn

      public boolean minimizationOn()
    • getThread

      public JmolThread getThread()
    • startMinimization

      public boolean startMinimization()
    • stepMinimization

      public boolean stepMinimization()
    • endMinimization

      public void endMinimization(boolean normalFinish)
    • stopMinimization

      public void stopMinimization(boolean coordAreOK)
    • updateAtomXYZ

      public void updateAtomXYZ(boolean isEnd)
    • report

      public void report(String msg, boolean isEcho)
    • calculatePartialCharges

      public void calculatePartialCharges(ModelSet ms, BS bsAtoms, BS bsReport) throws JmolAsyncException
      Throws:
      JmolAsyncException
    • getForceFieldUsed

      public String getForceFieldUsed()
    • isLoggable

      public Boolean isLoggable(int[] iData, int n)
    • toString

      public String toString()
      Overrides:
      toString in class Object