Package org.jmol.minimize.forcefield
Class ForceField
java.lang.Object
org.jmol.minimize.forcefield.ForceField
- Direct Known Subclasses:
ForceFieldMMFF
,ForceFieldUFF
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Field Summary
Fields -
Constructor Summary
Constructors -
Method Summary
Modifier and TypeMethodDescriptionabstract void
clear()
boolean
double
energyFull
(boolean gradients, boolean isSilent) getAtomList
(String title) protected BufferedReader
getBufferedReader
(String resourceName) int
double
double
void
void
void
abstract boolean
protected void
void
setNth
(int n) void
steepestDescentInitialize
(int stepMax, double criterion, double trustRadius) boolean
steepestDescentTakeNSteps
(int n, boolean doUpdateAtoms) float
toUserUnits
(double energy)
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Field Details
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ABI_IJ
public static final int ABI_IJ- See Also:
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ABI_JK
public static final int ABI_JK- See Also:
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TBI_AB
public static final int TBI_AB- See Also:
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TBI_BC
public static final int TBI_BC- See Also:
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TBI_CD
public static final int TBI_CD- See Also:
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R3
public static final int R3- See Also:
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R4
public static final int R4- See Also:
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R5
public static final int R5- See Also:
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Raromatic
public static final int Raromatic- See Also:
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name
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Constructor Details
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ForceField
public ForceField()
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Method Details
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clear
public abstract void clear() -
setModel
- Throws:
JmolAsyncException
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setModelFields
protected void setModelFields() -
setConstraints
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steepestDescentInitialize
public void steepestDescentInitialize(int stepMax, double criterion, double trustRadius) -
steepestDescentTakeNSteps
public boolean steepestDescentTakeNSteps(int n, boolean doUpdateAtoms) - Parameters:
n
- always 1 in JmoldoUpdateAtoms
-- Returns:
- true if successful
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energyFull
public double energyFull(boolean gradients, boolean isSilent) -
detectExplosion
public boolean detectExplosion() -
getCurrentStep
public int getCurrentStep() -
getEnergy
public double getEnergy() -
getAtomList
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getEnergyDiff
public double getEnergyDiff() -
getLogData
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toUserUnits
public float toUserUnits(double energy) -
log
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getBufferedReader
- Throws:
IOException
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recalculateEnergy
public void recalculateEnergy() -
setNth
public void setNth(int n)
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