Package org.jmol.minimize.forcefield
Class ForceFieldUFF
java.lang.Object
org.jmol.minimize.forcefield.ForceField
org.jmol.minimize.forcefield.ForceFieldUFF
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Field Summary
FieldsModifier and TypeFieldDescriptionprivate static javajs.util.Lst
<String[]> private javajs.util.BS
private boolean
private static final int
private static final int
private static final int
private static final int
private static final int
private static final int
private static final int
private static final int
private static final int
private static final T[][]
Fields inherited from class org.jmol.minimize.forcefield.ForceField
ABI_IJ, ABI_JK, bsFixed, calc, currentStep, EANGLE, EBOND, EELECTROSTATIC, ENERGY, EOOP, ESTRBND, ETORSION, EVDW, minAngles, minAtomCount, minAtoms, minBondCount, minBonds, minimizer, minPositions, minTorsions, name, R3, R4, R5, Raromatic, TBI_AB, TBI_BC, TBI_CD, trustRadius
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Constructor Summary
Constructors -
Method Summary
Modifier and TypeMethodDescriptionvoid
clear()
private javajs.util.Lst
<String[]> private javajs.util.BS
private void
setAtomTypes
(javajs.util.BS bsElements, int elemnoMax) boolean
setModel
(javajs.util.BS bsElements, int elemnoMax) Methods inherited from class org.jmol.minimize.forcefield.ForceField
detectExplosion, energyAngle, energyBond, energyES, energyFull, energyOOP, energyStretchBend, energyTorsion, energyVDW, getAtomList, getBufferedReader, getCurrentStep, getEnergy, getEnergyDiff, getLogData, getNormalizedDE, log, setConstraints, setModelFields, steepestDescentInitialize, steepestDescentTakeNSteps, toUserUnits
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Field Details
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atomTypes
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ffParams
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uff2DParams
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uffParams
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bsAromatic
private javajs.util.BS bsAromatic -
is2D
private boolean is2D -
TOKEN_ELEMENT_ONLY
private static final int TOKEN_ELEMENT_ONLY- See Also:
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TOKEN_ELEMENT_CHARGED
private static final int TOKEN_ELEMENT_CHARGED- See Also:
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TOKEN_ELEMENT_CONNECTED
private static final int TOKEN_ELEMENT_CONNECTED- See Also:
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TOKEN_AROMATIC
private static final int TOKEN_AROMATIC- See Also:
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TOKEN_ELEMENT_SP
private static final int TOKEN_ELEMENT_SP- See Also:
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TOKEN_ELEMENT_ALLYLIC
private static final int TOKEN_ELEMENT_ALLYLIC- See Also:
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PT_ELEMENT
private static final int PT_ELEMENT- See Also:
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PT_CHARGE
private static final int PT_CHARGE- See Also:
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PT_CONNECT
private static final int PT_CONNECT- See Also:
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tokenTypes
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Constructor Details
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ForceFieldUFF
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Method Details
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clear
public void clear()- Specified by:
clear
in classForceField
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setModel
- Specified by:
setModel
in classForceField
- Throws:
JmolAsyncException
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setAtomTypes
private void setAtomTypes(javajs.util.BS bsElements, int elemnoMax) -
getSearch
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getParameters
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getAtomTypes
- Throws:
JmolAsyncException
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