@PublicAPI public class AlignmentMolecule extends java.lang.Object
Modifier and Type | Field and Description |
---|---|
protected int |
molID |
chemaxon.marvin.alignment.NodeSum |
nodes |
Modifier and Type | Method and Description |
---|---|
void |
clearAssigned() |
AlignmentMolecule |
cloneMolecule() |
void |
crdMolRefresh() |
void |
crdSafeRefresh() |
static AlignmentMolecule |
create(byte[] bytes)
Deprecated.
|
chemaxon.marvin.alignment.DistanceRangeStore |
distanceRangeStore() |
int |
getAtomCount() |
AlignmentProperties.ColoringScheme |
getColoringScheme() |
chemaxon.marvin.alignment.NodeColor |
getColors() |
double[][] |
getMolCrd() |
Molecule |
getMoleculeOrig()
Gets back a clone of the unmodified input structure.
|
int |
getMolID() |
int |
getNodeCount() |
chemaxon.marvin.alignment.NodeSum |
getNodes() |
int |
getRotBondCount() |
chemaxon.marvin.alignment.Visualizable |
getVisualizable() |
double |
getVolume() |
void |
initVariables(boolean enableTranslateAndRotate) |
boolean |
isEnableTranslateAndRotate() |
double |
ownOverlap(AlignmentAccuracyMode mode) |
void |
setAssigned(int i,
boolean b) |
void |
setEnableTranslateAndRotate(boolean enableTranslateAndRotate) |
void |
setMolID(int molID) |
Molecule |
showSelectedNodes() |
byte[] |
toData()
Deprecated.
|
java.lang.String |
toString() |
public void setMolID(int molID)
public chemaxon.marvin.alignment.NodeSum getNodes()
public void initVariables(boolean enableTranslateAndRotate)
enableTranslateAndRotate
- public AlignmentProperties.ColoringScheme getColoringScheme()
public chemaxon.marvin.alignment.NodeColor getColors()
public chemaxon.marvin.alignment.Visualizable getVisualizable()
public int getRotBondCount()
@Deprecated public static AlignmentMolecule create(byte[] bytes)
public AlignmentMolecule cloneMolecule()
@Deprecated public byte[] toData()
public chemaxon.marvin.alignment.DistanceRangeStore distanceRangeStore()
public double getVolume()
public int getAtomCount()
public void crdSafeRefresh()
public void crdMolRefresh()
public int getMolID()
public int getNodeCount()
public double[][] getMolCrd()
public Molecule getMoleculeOrig()
public void setAssigned(int i, boolean b)
public void clearAssigned()
public java.lang.String toString()
toString
in class java.lang.Object
public boolean isEnableTranslateAndRotate()
public void setEnableTranslateAndRotate(boolean enableTranslateAndRotate) throws chemaxon.marvin.alignment.AlignmentException
chemaxon.marvin.alignment.AlignmentException
public Molecule showSelectedNodes()
public double ownOverlap(AlignmentAccuracyMode mode)