Package org.jmol.minimize
Class Minimizer
java.lang.Object
org.jmol.minimize.Minimizer
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Field Summary
Fields -
Constructor Summary
Constructors -
Method Summary
Modifier and TypeMethodDescriptionvoid
calculatePartialCharges
(ModelSet ms, BS bsAtoms, BS bsReport) void
endMinimization
(boolean normalFinish) void
getForceField
(String ff) getProperty
(String propertyName, int param) void
getTorsions
(boolean isMMFF) isLoggable
(int[] iData, int n) boolean
boolean
void
setProperty
(String propertyName, Object value) boolean
boolean
void
stopMinimization
(boolean coordAreOK) toString()
void
updateAtomXYZ
(boolean isEnd)
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Field Details
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staticID
public static int staticID -
id
public int id -
vwr
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atoms
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bonds
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rawBondCount
public int rawBondCount -
bsAtoms
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constraints
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minAtoms
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minBonds
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minAngles
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minTorsions
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bsMinFixed
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units
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Constructor Details
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Minimizer
public Minimizer()
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Method Details
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setProperty
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minimize
public boolean minimize(int steps, double crit, BS bsSelected, BS bsFixed, BS bsBasis, int flags, String ff) throws JmolAsyncException - Throws:
JmolAsyncException
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getProperty
- Parameters:
propertyName
-param
-- Returns:
- Object
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getAngles
public void getAngles() -
getTorsions
public void getTorsions(boolean isMMFF) -
getForceField
- Throws:
JmolAsyncException
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minimizationOn
public boolean minimizationOn() -
getThread
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startMinimization
public boolean startMinimization() -
stepMinimization
public boolean stepMinimization() -
endMinimization
public void endMinimization(boolean normalFinish) -
stopMinimization
public void stopMinimization(boolean coordAreOK) -
updateAtomXYZ
public void updateAtomXYZ(boolean isEnd) -
report
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calculatePartialCharges
- Throws:
JmolAsyncException
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getForceFieldUsed
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isLoggable
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toString
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