Package chemaxon.marvin.alignment.atrop
Class DihedralScanResult
java.lang.Object
chemaxon.marvin.alignment.atrop.DihedralScanResult
Results of a dihedral scan.
Please note that this class is marked with Beta
annotation, so it can be subject of incompatible changes
or removal in any of the later releases.
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Constructor Summary
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Method Summary
Modifier and TypeMethodDescriptionvoid
Add a new step.getBond()
Represented bond info.double
Observed rotational energy barrier.double
Observed largest energy.double
Observed lowest energy.com.google.common.collect.ImmutableList<DihedralScanStep>
getSteps()
Represented scan steps.void
logToDebug
(org.apache.commons.logging.Log log, String prefix, boolean steps) Append to log.
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Constructor Details
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DihedralScanResult
Construct for a dihedral.- Parameters:
bond
- Represented dihedral central bond
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Method Details
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addDihedralStep
Add a new step.- Parameters:
step
- Step to add
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getEnegryDifference
public double getEnegryDifference()Observed rotational energy barrier.- Returns:
- The difference of the maximal and minimal energy associated to the rotation.
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getMaxEnergy
public double getMaxEnergy()Observed largest energy.- Returns:
- Largest energy observed
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getMinEnergy
public double getMinEnergy()Observed lowest energy.- Returns:
- Lowest energy observed
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getSteps
Represented scan steps.- Returns:
- Scan steps
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getBond
Represented bond info.- Returns:
- Represented bond
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logToDebug
Append to log.- Parameters:
log
- Logger to use on theLog.debug(java.lang.Object)
levelprefix
- String to prefix each printed linesteps
- Write represented scan steps
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