Package org.jmol.minimize.forcefield
Class CalculationsMMFF
java.lang.Object
org.jmol.minimize.forcefield.Calculations
org.jmol.minimize.forcefield.CalculationsMMFF
- Author:
- Bob Hanson 5/10/12 - 5/15/12
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Field Summary
FieldsModifier and TypeFieldDescription(package private) Calculation
(package private) Calculation
static final int
static final int
(package private) Calculation
(package private) static final double
(package private) ForceFieldMMFF
(package private) Calculation
(package private) Calculation
(package private) Calculation
(package private) Calculation
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, da, db, dc, dd, DEG_TO_RAD, ff, ffParams, gradients, ia, ib, ic, id, isPreliminary, KCAL_TO_KJ, logData, logging, loggingEnabled, minAngles, minAtoms, minBonds, minTorsions, parA, parB, parC, RAD_TO_DEG, silent, torsionCount, v1, v2, v3
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Constructor Summary
ConstructorsConstructorDescriptionCalculationsMMFF
(ForceField ff, Map<Object, Object> ffParams, MinAtom[] minAtoms, MinBond[] minBonds, MinAngle[] minAngles, MinTorsion[] minTorsions, MinPosition[] minPositions, javajs.util.Lst<MMConstraint> constraints) -
Method Summary
Modifier and TypeMethodDescription(package private) double
(package private) String
getDebugHeader
(int iType) (package private) String
getDebugLine
(int iType, Calculation c) (package private) Object
(package private) String
getUnits()
private static boolean
protected boolean
isLinear
(int i) (package private) boolean
Methods inherited from class org.jmol.minimize.forcefield.Calculations
addForce, addForces, appendLogData, energyAngle, energyBond, energyES, energyOOP, energyStrBnd, energyStretchBend, energyTorsion, energyVDW, getAtomList, getConstraintList, getDebugFooter, getDebugHeader2, getDebugLineC, getLogData, getParameter, pairSearch, setAngleVariables, setConstraints, setCoords, setLoggingEnabled, setOopVariables, setPairVariables, setPreliminary, setSilent, setTorsionVariables
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Field Details
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FPAR
static final double FPAR- See Also:
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DA_D
public static final int DA_D- See Also:
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DA_DA
public static final int DA_DA- See Also:
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bondCalc
Calculation bondCalc -
angleCalc
Calculation angleCalc -
torsionCalc
Calculation torsionCalc -
oopCalc
Calculation oopCalc -
vdwCalc
Calculation vdwCalc -
esCalc
Calculation esCalc -
sbCalc
Calculation sbCalc -
mmff
ForceFieldMMFF mmff
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Constructor Details
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CalculationsMMFF
CalculationsMMFF(ForceField ff, Map<Object, Object> ffParams, MinAtom[] minAtoms, MinBond[] minBonds, MinAngle[] minAngles, MinTorsion[] minTorsions, MinPosition[] minPositions, javajs.util.Lst<MMConstraint> constraints)
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Method Details
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getUnits
String getUnits()- Specified by:
getUnits
in classCalculations
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setupCalculations
boolean setupCalculations()- Specified by:
setupCalculations
in classCalculations
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isLinear
protected boolean isLinear(int i) - Overrides:
isLinear
in classCalculations
- Returns:
- T/F
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isInvertible
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compute
- Specified by:
compute
in classCalculations
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getParameterObj
- Specified by:
getParameterObj
in classCalculations
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getDebugHeader
- Specified by:
getDebugHeader
in classCalculations
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getDebugLine
- Overrides:
getDebugLine
in classCalculations
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