java.lang.Object
- org.jmol.minimize.forcefield.Calculations
- - org.jmol.minimize.forcefield.CalculationsUFF

class CalculationsUFF
extends Calculations

Field Summary

Fields
Modifier and Type	Field	Description
`(package private) Calculation`	`angleCalc`
`(package private) Calculation`	`bondCalc`
`(package private) static double`	`KCAL22`
`(package private) static double`	`KCAL332`
`(package private) static double`	`KCAL44`
`(package private) static double`	`KCAL6`
`(package private) static double`	`KCAL644`
`(package private) Calculation`	`oopCalc`
`(package private) static int`	`PAR_D`
`(package private) static int`	`PAR_HARD`
`(package private) static int`	`PAR_R`
`(package private) static int`	`PAR_RADIUS`
`(package private) static int`	`PAR_THETA`
`(package private) static int`	`PAR_U`
`(package private) static int`	`PAR_V`
`(package private) static int`	`PAR_X`
`(package private) static int`	`PAR_XI`
`(package private) static int`	`PAR_Z`
`(package private) static int`	`PAR_ZETA`
`(package private) Calculation`	`torsionCalc`
`(package private) Calculation`	`vdwCalc`

Fields inherited from class org.jmol.minimize.forcefield.Calculations
ac, angleCount, bondCount, CALC_ANGLE, CALC_DISTANCE, CALC_ES, CALC_MAX, CALC_OOP, CALC_STRETCH_BEND, CALC_TORSION, CALC_VDW, calculations, constraints, da, db, dc, dd, DEG_TO_RAD, ff, ffParams, gradients, ia, ib, ic, id, isPreliminary, KCAL_TO_KJ, logData, logging, loggingEnabled, minAngles, minAtoms, minBonds, minPositions, minTorsions, parA, parB, parC, RAD_TO_DEG, silent, torsionCount, v1, v2, v3

Constructor Summary

Constructors
Constructor	Description
`CalculationsUFF(ForceField ff, java.util.Map<java.lang.Object,java.lang.Object> ffParams, MinAtom[] minAtoms, MinBond[] minBonds, MinAngle[] minAngles, MinTorsion[] minTorsions, MinPosition[] minPositions, javajs.util.Lst<java.lang.Object[]> constraints)`

Method Summary

All Methods Static Methods Instance Methods Concrete Methods
Modifier and Type	Method	Description
`(package private) static double`	`calculateR0(double ri, double rj, double chiI, double chiJ, double bondorder)`
`(package private) double`	`compute(int iType, java.lang.Object[] dataIn)`
`(package private) java.lang.String`	`getDebugHeader(int iType)`
`protected java.lang.Object`	`getParameterObj(MinObject o)`
`(package private) java.lang.String`	`getUnits()`
`private static boolean`	`isInvertible(int n)`
`(package private) boolean`	`setupCalculations()`

Methods inherited from class org.jmol.minimize.forcefield.Calculations
addForce, addForces, appendLogData, energyAngle, energyBond, energyES, energyOOP, energyStrBnd, energyStretchBend, energyTorsion, energyVDW, getAtomList, getConstraintList, getDebugFooter, getDebugHeader2, getDebugLine, getDebugLineC, getLogData, getParameter, isLinear, pairSearch, setAngleVariables, setConstraints, setCoords, setLoggingEnabled, setOopVariables, setPairVariables, setPreliminary, setSilent, setTorsionVariables

Methods inherited from class java.lang.Object
clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

Field Detail
- KCAL332
```
static final double KCAL332
```
  See Also:
  
  Constant Field Values
- KCAL644
```
static final double KCAL644
```
  See Also:
  
  Constant Field Values
- KCAL6
```
static final double KCAL6
```
  See Also:
  
  Constant Field Values
- KCAL22
```
static final double KCAL22
```
  See Also:
  
  Constant Field Values
- KCAL44
```
static final double KCAL44
```
  See Also:
  
  Constant Field Values
- PAR_R
```
static final int PAR_R
```
  See Also:
  
  Constant Field Values
- PAR_THETA
```
static final int PAR_THETA
```
  See Also:
  
  Constant Field Values
- PAR_X
```
static final int PAR_X
```
  See Also:
  
  Constant Field Values
- PAR_D
```
static final int PAR_D
```
  See Also:
  
  Constant Field Values
- PAR_ZETA
```
static final int PAR_ZETA
```
  See Also:
  
  Constant Field Values
- PAR_Z
```
static final int PAR_Z
```
  See Also:
  
  Constant Field Values
- PAR_V
```
static final int PAR_V
```
  See Also:
  
  Constant Field Values
- PAR_U
```
static final int PAR_U
```
  See Also:
  
  Constant Field Values
- PAR_XI
```
static final int PAR_XI
```
  See Also:
  
  Constant Field Values
- PAR_HARD
```
static final int PAR_HARD
```
  See Also:
  
  Constant Field Values
- PAR_RADIUS
```
static final int PAR_RADIUS
```
  See Also:
  
  Constant Field Values
- bondCalc
```
Calculation bondCalc
```
- angleCalc
```
Calculation angleCalc
```
- torsionCalc
```
Calculation torsionCalc
```
- oopCalc
```
Calculation oopCalc
```
- vdwCalc
```
Calculation vdwCalc
```

Constructor Detail

CalculationsUFF

CalculationsUFF(ForceField ff,
                java.util.Map<java.lang.Object,java.lang.Object> ffParams,
                MinAtom[] minAtoms,
                MinBond[] minBonds,
                MinAngle[] minAngles,
                MinTorsion[] minTorsions,
                MinPosition[] minPositions,
                javajs.util.Lst<java.lang.Object[]> constraints)

Method Detail

getUnits
```
java.lang.String getUnits()
```
Specified by:

getUnits in class Calculations

setupCalculations
```
boolean setupCalculations()
```
Specified by:

setupCalculations in class Calculations

isInvertible

private static boolean isInvertible(int n)

calculateR0

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

compute

double compute(int iType,
               java.lang.Object[] dataIn)

Specified by:: compute in class Calculations

getDebugHeader
```
java.lang.String getDebugHeader(int iType)
```
Specified by:

getDebugHeader in class Calculations

getParameterObj

protected java.lang.Object getParameterObj(MinObject o)

Specified by:: getParameterObj in class Calculations

Class CalculationsUFF

Field Summary

Fields inherited from class org.jmol.minimize.forcefield.Calculations

Constructor Summary

Method Summary

Methods inherited from class org.jmol.minimize.forcefield.Calculations

Methods inherited from class java.lang.Object

Field Detail

KCAL332

KCAL644

KCAL6

KCAL22

KCAL44

PAR_R

PAR_THETA

PAR_X

PAR_D

PAR_ZETA

PAR_Z

PAR_V

PAR_U

PAR_XI

PAR_HARD

PAR_RADIUS

bondCalc

angleCalc

torsionCalc

oopCalc

vdwCalc

Constructor Detail

CalculationsUFF

Method Detail

getUnits

setupCalculations

isInvertible

calculateR0

compute

getDebugHeader

getParameterObj