org.jmol.minimize.forcefield

Class CalculationsUFF

class CalculationsUFF extends Calculations

Nested Class Summary
classCalculationsUFF.AngleCalc
classCalculationsUFF.DistanceCalc
classCalculationsUFF.ESCalc
classCalculationsUFF.OOPCalc
abstract classCalculationsUFF.PairCalc
classCalculationsUFF.TorsionCalc
classCalculationsUFF.VDWCalc
Field Summary
CalculationsUFF.AngleCalcangleCalc
CalculationsUFF.DistanceCalcbondCalc
CalculationsUFF.ESCalcesCalc
static doubleKCAL22
static doubleKCAL332
static doubleKCAL44
static doubleKCAL6
static doubleKCAL644
CalculationsUFF.OOPCalcoopCalc
static intPAR_D
static intPAR_HARD
static intPAR_R
static intPAR_RADIUS
static intPAR_THETA
static intPAR_U
static intPAR_V
static intPAR_X
static intPAR_XI
static intPAR_Z
static intPAR_ZETA
CalculationsUFF.TorsionCalctorsionCalc
CalculationsUFF.VDWCalcvdwCalc
Constructor Summary
CalculationsUFF(ForceField ff, MinAtom[] minAtoms, MinBond[] minBonds, int[][] angles, int[][] torsions, double[] partialCharges, Vector constraints)
Method Summary
static doublecalculateR0(double ri, double rj, double chiI, double chiJ, double bondorder)
doublecompute(int iType, Object[] dataIn)
StringgetAtomList(String title)
StringgetDebugFooter(int iType, double energy)
StringgetDebugHeader(int iType)
StringgetDebugLine(int iType, Calculation c)
StringgetUnit()
booleanisInvertible(int n)
voidpairSearch(Vector calc, CalculationsUFF.PairCalc type)
booleansetupCalculations()
booleansetupElectrostatics()

Field Detail

angleCalc

CalculationsUFF.AngleCalc angleCalc

bondCalc

CalculationsUFF.DistanceCalc bondCalc

esCalc

CalculationsUFF.ESCalc esCalc

KCAL22

static final double KCAL22

KCAL332

static final double KCAL332

KCAL44

static final double KCAL44

KCAL6

static final double KCAL6

KCAL644

static final double KCAL644

oopCalc

CalculationsUFF.OOPCalc oopCalc

PAR_D

public static final int PAR_D

PAR_HARD

public static final int PAR_HARD

PAR_R

public static final int PAR_R

PAR_RADIUS

public static final int PAR_RADIUS

PAR_THETA

public static final int PAR_THETA

PAR_U

public static final int PAR_U

PAR_V

public static final int PAR_V

PAR_X

public static final int PAR_X

PAR_XI

public static final int PAR_XI

PAR_Z

public static final int PAR_Z

PAR_ZETA

public static final int PAR_ZETA

torsionCalc

CalculationsUFF.TorsionCalc torsionCalc

vdwCalc

CalculationsUFF.VDWCalc vdwCalc

Constructor Detail

CalculationsUFF

CalculationsUFF(ForceField ff, MinAtom[] minAtoms, MinBond[] minBonds, int[][] angles, int[][] torsions, double[] partialCharges, Vector constraints)

Method Detail

calculateR0

static double calculateR0(double ri, double rj, double chiI, double chiJ, double bondorder)

compute

double compute(int iType, Object[] dataIn)

getAtomList

String getAtomList(String title)

getDebugFooter

String getDebugFooter(int iType, double energy)

getDebugHeader

String getDebugHeader(int iType)

getDebugLine

String getDebugLine(int iType, Calculation c)

getUnit

String getUnit()

isInvertible

private boolean isInvertible(int n)

pairSearch

private void pairSearch(Vector calc, CalculationsUFF.PairCalc type)

setupCalculations

boolean setupCalculations()

setupElectrostatics

boolean setupElectrostatics()