org.jmol.api
Interface MepCalculationInterface

All Known Implementing Classes:
MepCalculation, MlpCalculation

public interface MepCalculationInterface


Method Summary
 void assignPotentials(Atom[] atoms, float[] potentials, BitSet bsAromatic, BitSet bsCarbonyl, BitSet bsIgnore, String data)
           
 void calculate(VolumeDataInterface volumeData, BitSet bsSelected, Point3f[] atomCoordAngstroms, float[] charges, int calcType)
           
 float valueFor(float x, float d2, int distanceMode)
           
 

Method Detail

calculate

void calculate(VolumeDataInterface volumeData,
               BitSet bsSelected,
               Point3f[] atomCoordAngstroms,
               float[] charges,
               int calcType)

assignPotentials

void assignPotentials(Atom[] atoms,
                      float[] potentials,
                      BitSet bsAromatic,
                      BitSet bsCarbonyl,
                      BitSet bsIgnore,
                      String data)

valueFor

float valueFor(float x,
               float d2,
               int distanceMode)