org.jmol.minimize.forcefield
Class CalculationsUFF
class
CalculationsUFF
extends Calculations
static final double KCAL22
static final double KCAL332
static final double KCAL44
static final double KCAL6
static final double KCAL644
public static final int PAR_D
public static final int PAR_HARD
public static final int PAR_R
public static final int PAR_RADIUS
public static final int PAR_THETA
public static final int PAR_U
public static final int PAR_V
public static final int PAR_X
public static final int PAR_XI
public static final int PAR_Z
public static final int PAR_ZETA
CalculationsUFF(
ForceField ff,
MinAtom[] minAtoms,
MinBond[] minBonds, int[][] angles, int[][] torsions, double[] partialCharges, Vector constraints)
static double calculateR0(double ri, double rj, double chiI, double chiJ, double bondorder)
double compute(int iType, Object[] dataIn)
String getAtomList(String title)
String getDebugFooter(int iType, double energy)
String getDebugHeader(int iType)
String getUnit()
private boolean isInvertible(int n)
boolean setupCalculations()
boolean setupElectrostatics()