Interface ForceField
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- All Known Implementing Classes:
AbstractForceField
,ForceFieldMMFF94
public interface ForceField
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Method Summary
All Methods Instance Methods Abstract Methods Modifier and Type Method Description void
addListener(ForceFieldChangeListener listener)
double[]
getCurrentPositions()
double
getTotalEnergy()
double
getTotalEnergy(double[] pos)
void
interrupt()
int
minimise()
void
setFixedAtoms(int[] atoms)
double
updateGradient()
updates the gradient of the ForceField and returns the gradient scalevoid
zeroGradient()
zeroes out gradient for fixed atoms
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Method Detail
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getTotalEnergy
double getTotalEnergy(double[] pos)
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getTotalEnergy
double getTotalEnergy()
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updateGradient
double updateGradient()
updates the gradient of the ForceField and returns the gradient scale- Returns:
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getCurrentPositions
double[] getCurrentPositions()
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addListener
void addListener(ForceFieldChangeListener listener)
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setFixedAtoms
void setFixedAtoms(int[] atoms)
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zeroGradient
void zeroGradient()
zeroes out gradient for fixed atoms
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minimise
int minimise()
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interrupt
void interrupt()
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