@PublicAPI @Beta public class DihedralScanResult extends java.lang.Object
Beta
annotation, so it can be subject of incompatible changes
or removal in any of the later releases.Constructor and Description |
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DihedralScanResult(BondInfo bond)
Construct for a dihedral.
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Modifier and Type | Method and Description |
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void |
addDihedralStep(DihedralScanStep step)
Add a new step.
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BondInfo |
getBond()
Represented bond info.
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double |
getEnegryDifference()
Observed rotational energy barrier.
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double |
getMaxEnergy()
Observed largest energy.
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double |
getMinEnergy()
Observed lowest energy.
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com.google.common.collect.ImmutableList<DihedralScanStep> |
getSteps()
Represented scan steps.
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void |
logToDebug(Log log,
java.lang.String prefix,
boolean steps)
Append to log.
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public DihedralScanResult(BondInfo bond)
bond
- Represented dihedral central bondpublic void addDihedralStep(DihedralScanStep step)
step
- Step to addpublic double getEnegryDifference()
public double getMaxEnergy()
public double getMinEnergy()
public com.google.common.collect.ImmutableList<DihedralScanStep> getSteps()
public BondInfo getBond()
public void logToDebug(Log log, java.lang.String prefix, boolean steps)
log
- Logger to use on the Log.debug(java.lang.Object)
levelprefix
- String to prefix each printed linesteps
- Write represented scan steps