Package chemaxon.marvin.alignment.atrop

Class DihedralScanResult

java.lang.Object

chemaxon.marvin.alignment.atrop.DihedralScanResult

@PublicApi
@Beta
public class DihedralScanResult
extends Object

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.

Constructor Summary

Constructors

Constructor	Description
DihedralScanResult(BondInfo bond)	Construct for a dihedral.

Method Summary

Modifier and Type	Method	Description
void	addDihedralStep(DihedralScanStep step)	Add a new step.
BondInfo	getBond()	Represented bond info.
double	getEnegryDifference()	Observed rotational energy barrier.
double	getMaxEnergy()	Observed largest energy.
double	getMinEnergy()	Observed lowest energy.
List<DihedralScanStep>	getSteps()	Represented scan steps.
void	logToDebug(System.Logger logger, System.Logger.Level logLevel, String prefix, boolean steps)	Append to log.

Methods inherited from class java.lang.Object

clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

Constructor Details

DihedralScanResult

public DihedralScanResult(BondInfo bond)

Construct for a dihedral.

Parameters:

bond - Represented dihedral central bond

Method Details

addDihedralStep

public void addDihedralStep(DihedralScanStep step)

Add a new step.

Parameters:

step - Step to add

getEnegryDifference

public double getEnegryDifference()

Observed rotational energy barrier.

Returns:

The difference of the maximal and minimal energy associated to the rotation.

getMaxEnergy

public double getMaxEnergy()

Observed largest energy.

Returns:

Largest energy observed

getMinEnergy

public double getMinEnergy()

Observed lowest energy.

Returns:

Lowest energy observed

getSteps

public List<DihedralScanStep> getSteps()

Represented scan steps.

Returns:

Scan steps

getBond

public BondInfo getBond()

Represented bond info.

Returns:

Represented bond

logToDebug

public void logToDebug(System.Logger logger,
 System.Logger.Level logLevel,
 String prefix,
 boolean steps)

Append to log.

Parameters:

logger - logger to use

logLevel - log level to use

prefix - String to prefix each printed line

steps - Write represented scan steps