DataSgroup (Marvin API documentation (c) 1998-2021 ChemAxon Ltd.)

java.lang.Object
- chemaxon.struc.Sgroup
- - chemaxon.struc.sgroup.DataSgroup

All Implemented Interfaces:

java.io.Serializable
```
@PublicAPI
public class DataSgroup
extends Sgroup
```
Data Sgroup.

Since:

Marvin 4.0, 1/07/2005

Version:

Marvin 5.0.2, 03/07/2008

Author:

Szabolcs Csepregi Date: Jan 7, 2005

See Also:

Serialized Form

Field Summary

Fields
Modifier and Type	Field and Description
`static int`	`DT_FORMATTED` Field type: formatted.
`static int`	`DT_NUMERIC` Field type: numeric.
`static int`	`DT_TEXT` Field type: text.
`static int`	`DT_UNSPEC` Field type: unspecified.
`static int`	`DT_URL` Field type: url.
`static int`	`HIDDEN` Specifies that the data sgroup is hidden.

Fields inherited from class chemaxon.struc.Sgroup
atomSet, brackets, CHARGE_ON_ATOMS, CHARGE_ON_GROUP, parentSgroup, PR_ATSYMS, RA_IN_EXPAND, RA_REMOVE_EXCEPT_RU, SCN_EITHER_UNKNOWN, SCN_HEAD_TO_HEAD, SCN_HEAD_TO_TAIL, SGROUP_TYPE_COUNT, sgroupGraph, sgroupType, SORT_CHILD_PARENT, SORT_PARENT_CHILD, SST_ALTERNATING, SST_BLOCK, SST_RANDOM, ST_AMINOACID, ST_ANY, ST_COMPONENT, ST_COPOLYMER, ST_CROSSLINK, ST_DATA, ST_FORMULATION, ST_GENERIC, ST_GRAFT, ST_MER, ST_MIXTURE, ST_MODIFICATION, ST_MONOMER, ST_MULTICENTER, ST_MULTIPLE, ST_SRU, ST_SUPERATOM, XSTATE_C, XSTATE_NONE, XSTATE_X, XSTATE_XC

Constructor Summary

Constructors
Constructor and Description
`DataSgroup(DataSgroup sg, Molecule mol, Sgroup psg)` Copy constructor.
`DataSgroup(DataSgroup sg, Molecule mol, Sgroup psg, int[] atomIndexMap)` Copy constructor.
`DataSgroup(Molecule parent)` Creates a Data S-group with the specified parent.

Method Summary

All Methods Instance Methods Concrete Methods
Modifier and Type	Method and Description
`void`	`addDataLine(java.lang.String line)` Adds a line to the data stored in the field.
`protected Sgroup`	`cloneSgroup(Molecule mol, Sgroup psg, int[] atomIndexMap)` Gets a new DataSgroup instance.
`DPoint3`	`getAbsoluteXY()` Gets the X and Y coordinates of the data label in the molecule's coordinate system, considering absolute/relative placement.
`java.lang.String`	`getContext()` Gets the context of the data sgroup.
`int`	`getContextId()` Gets the id of the context of the data sgroup.
`java.lang.String`	`getData()` Gets the data value to be set.
`java.lang.String`	`getDataLine(int i)` Gets a line of data.
`int`	`getDataLineCount()` Gets the number of data lines.
`int`	`getDisplayedChars()` Gets the number of characters to be displayed(1...999 or 0 for all)
`int`	`getDisplayedLines()` Gets the number of lines to be displayed (0: show all)
`java.lang.String`	`getFieldName()` Gets the data field name.
`int`	`getFieldType()` Gets the field type.
`java.lang.String`	`getLineOnScreen(int i)` Returns the i-th row of the data sgroup label, as displayed on the screen (with tag, query operator, units etc.)
`void`	`getObjectsMiddle(DPoint3 p)` Calculates the middle point of the coordinates of objects this sgroup is associated to.
`void`	`getPlacementOrigin(DPoint3 p)` If isAbsolutePlacement is false it calculates the middle point of the coordinates of atoms this S-group is associated to.
`int`	`getPos()` Gets the data display DASP position (0...9).
`java.lang.String`	`getQueryCode()` Gets the program code of the query option.
`java.lang.String`	`getQueryOp()` Gets the data query operator.
`java.lang.String`	`getSubscript()` Gets the subscript for non-superatom S-groups.
`char`	`getTag()` Gets the tag character for footnote display (or space if blank).
`java.lang.String`	`getUnits()` Gets the unit of this data field.
`double`	`getX()` Gets the X coordinate.
`double`	`getY()` Gets the Y coordinate.
`boolean`	`hasBrackets()` Brackets are painted if mouse runs over sgroup atoms.
`boolean`	`isAbsolutePlacement()` Gets whether the placement of this attached data is absolute or relative to the objects it is attached.
`boolean`	`isDataDetached()` Gets whether the data should be displayed close to the objects or separately (detached).
`boolean`	`isUnitDisplayed()` Gets whether the units string should be displayed.
`void`	`setAbsolutePlacement(boolean isAbsolute)` Sets whether the placement of this attached data is absolute or relative to the objects it is attached.
`void`	`setAbsoluteXY(double x, double y)` Sets the X and Y coordinates of the data label in the molecule's coordinate system, considering absolute/relative placement.
`void`	`setAbsoluteXY(DPoint3 p)` Sets the X and Y coordinates of the data label in the molecule's coordinate system, considering absolute/relative placement.
`void`	`setContext(int id)` Sets the context of this data sgroup.
`void`	`setContext(java.lang.String context)` Sets the context of this data sgroup.
`void`	`setData(java.lang.String s)` Sets the data value to be set.
`void`	`setDataDetached(boolean b)` Sets whether the data should be displayed close to the objects or separately (detached).
`void`	`setDataLine(int i, java.lang.String line)` Sets a line of data.
`void`	`setDisplayedChars(int chars)` Sets the number of characters to be displayed (1...999 or 0 for no restriction)
`void`	`setDisplayedLines(int lines)` Sets the number of lines to be displayed (0: show all)
`void`	`setFieldName(java.lang.String nameP)` Sets the data field name.
`void`	`setFieldType(int typeP)` Sets the field type.
`void`	`setFieldType(java.lang.String ft)` Sets the field type from string representation.
`void`	`setPos(int p)` Sets the data display DASP position (0...9).
`void`	`setQueryCode(java.lang.String queryCodeP)` Sets the program code for the query option.
`void`	`setQueryOp(java.lang.String queryOpP)` Sets the data query operator.
`void`	`setTag(char c)` Sets the tag character for the footnote display.
`void`	`setUnitDisplayed(boolean b)` Sets whether the units string should be displayed.
`void`	`setUnits(java.lang.String unitsP)` Sets the unit of this data field.
`void`	`setX(double x)` Sets the X coordinate.
`void`	`setY(double y)` Sets the Y coordinate.
`protected void`	`transformByParent(CTransform3D t, boolean incg)` Applies a transformation matrix to the Data Sgroup coordinates.

Methods inherited from class chemaxon.struc.Sgroup
add, addBracket, addChildSgroup, areChildSgroupsVisible, checkBondConsistency, checkBonds, checkConsistencyInEmbeddings, checkSgroupGraphConsistency, clearObjects, cloneSgroup, cloneStructure, contains, containsAllAtomsOf, contract, countAllAtoms, createMolecule, createMolecule, expand, findCrossingBonds, findSmallestSgroupContaining, findSmallestSgroupOf, getAtom, getAtomArray, getAtomCount, getAtomSymbolListAsString, getAttach, getBondArray, getBracketCount, getBrackets, getChargeLocation, getChildSgroup, getChildSgroupCount, getChildSgroups, getConnectivity, getCrossingAtoms, getId, getParentMolecule, getParentSgroup, getSgroupGraph, getSgroupType, getSubType, getSuperscript, getTotalCharge, getType, getXState, hasAtom, indexOf, indexOf, initBrackets, isBracketCrossingBond, isBracketVisible, isDescendantOf, isEmpty, isOrderedComponentSgroup, isPartSelected, isRemovable, isSelected, isTotalSelected, isVisible, removeAtom, removeAtom, removeAtom, removeBond, removeBonds, removeChildSgroup, removeGroupedAtom, removeObject, replaceAtom, replaceAtom, selectAllObjects, setAtom, setChargeLocation, setConnectivity, setGUIStateRecursively, setGUIStateRecursively, setId, setParentMolecule, setSgroupGraph, setSubscript, setSubType, setXState, setXState, setXState0, sort, toString, toString

Methods inherited from class java.lang.Object
clone, equals, finalize, getClass, hashCode, notify, notifyAll, wait, wait, wait

- Field Detail
  - DT_UNSPEC
```
public static final int DT_UNSPEC
```
    Field type: unspecified.
    
    See Also:
    
    Constant Field Values
  - DT_FORMATTED
```
public static final int DT_FORMATTED
```
    Field type: formatted.
    
    See Also:
    
    Constant Field Values
  - DT_NUMERIC
```
public static final int DT_NUMERIC
```
    Field type: numeric.
    
    See Also:
    
    Constant Field Values
  - DT_TEXT
```
public static final int DT_TEXT
```
    Field type: text.
    
    See Also:
    
    Constant Field Values
  - DT_URL
```
public static final int DT_URL
```
    Field type: url.
    
    See Also:
    
    Constant Field Values
  - HIDDEN
```
public static final int HIDDEN
```
    Specifies that the data sgroup is hidden.
    
    Since:
    
    Marvin 4.1.6 01/12/2007
    
    See Also:
    
    setDisplayedLines(int), Constant Field Values
- Constructor Detail
  - DataSgroup
```
public DataSgroup(Molecule parent)
```
    Creates a Data S-group with the specified parent. Please note the S-group is not added automatically to the parent molecule.
    
    Parameters:
    
    parent - the parent molecule
    
    See Also:
    
    Molecule.addSgroup(Sgroup, boolean)
  - DataSgroup
```
public DataSgroup(DataSgroup sg,
                  Molecule mol,
                  Sgroup psg,
                  int[] atomIndexMap)
```
    Copy constructor.
    
    Parameters:
    
    sg - the S-group to copy
    
    mol - the new parent molecule
    
    psg - the new parent S-group or null if no parent S-group exists
    
    atomIndexMap - indices of cloned atoms in the original molecule in the case of partial cloning, or null otherwise
    
    Since:
    
    Marvin 5.3.3 30/03/2010
  - DataSgroup
```
public DataSgroup(DataSgroup sg,
                  Molecule mol,
                  Sgroup psg)
```
    Copy constructor.
    
    Parameters:
    
    sg - the S-group to copy
    
    mol - the new parent molecule
    
    psg - the new parent S-group or null
    
    Since:
    
    Marvin 4.0 1/08/2005
- Method Detail
  - cloneSgroup
```
protected Sgroup cloneSgroup(Molecule mol,
                             Sgroup psg,
                             int[] atomIndexMap)
```
    Gets a new DataSgroup instance.
    
    Overrides:
    
    cloneSgroup in class Sgroup
    
    Parameters:
    
    mol - the new parent molecule
    
    psg - the new parent S-group
    
    atomIndexMap - indices of cloned atoms in the original molecule or null
    
    Returns:
    
    the new object
  - getContext
```
public java.lang.String getContext()
```
    Gets the context of the data sgroup. Possible context values: Atom, Bond, Single Bond, Double Bond, Fragment, Group (Selection)
    
    Returns:
    
    the context of this DataSgroup
  - setContext
```
public void setContext(java.lang.String context)
```
    Sets the context of this data sgroup. Context play role when displaying the data for this DataSgroup. Possible context values and their meaning: Atom - the data sgroup information should be displayed for any atom in this group separately. Bond - the data sgroup information should be displayed for any bond in this group separately. Single Bond - the data sgroup information should be displayed for any single bond in this group separately. Double Bond - the data sgroup information should be displayed for any double bond in this group separately. Fragment - the data sgroup information should be displayed for any disconnected molecule fragment in this group separately. Group (Selection) - the data sgroup information should be displayed for the whole group once.
    
    Parameters:
    
    context - - the string representation of the context.
  - getContextId
```
public int getContextId()
```
    Gets the id of the context of the data sgroup. Ids and the corresponding context values: 0 - Atom 1 - Bond 2 - Single Bond 3 - Double Bond 4 - Fragment 5 - Group (Selection)
    
    Returns:
    
    the id of the context of this DataSgroup
  - setContext
```
public void setContext(int id)
```
    Sets the context of this data sgroup.
    
    Parameters:
    
    id - - the id of the context.
    
    See Also:
    
    setContext(String), getContextId()
  - getFieldName
```
public java.lang.String getFieldName()
```
    Gets the data field name. (V2000: the first 30 chars can only be exported.)
    
    Returns:
    
    The data field identifier.
  - setFieldName
```
public void setFieldName(java.lang.String nameP)
```
    Sets the data field name. (V2000: the first 30 chars can only be exported.)
    
    Parameters:
    
    nameP - The data field identifier.
  - getFieldType
```
public int getFieldType()
```
    Gets the field type.
    
    Returns:
    
    The type of the field.
    
    See Also:
    
    DT_UNSPEC, DT_FORMATTED, DT_NUMERIC, DT_TEXT, DT_URL
  - setFieldType
```
public void setFieldType(int typeP)
```
    Sets the field type.
    
    Parameters:
    
    typeP - The type of the data field.
    
    See Also:
    
    DT_UNSPEC, DT_FORMATTED, DT_NUMERIC, DT_TEXT, DT_URL
  - setFieldType
```
public void setFieldType(java.lang.String ft)
```
    Sets the field type from string representation.
    
    Parameters:
    
    ft - "F", "T" or "N"
    
    See Also:
    
    DT_UNSPEC, DT_FORMATTED, DT_NUMERIC, DT_TEXT, DT_URL
  - getUnits
```
public java.lang.String getUnits()
```
    Gets the unit of this data field. (V2000: The first 20 characters can only be exported.)
    
    Returns:
    
    The unit of the data, e.g. "A^2" or "kJ/cm3"
  - setUnits
```
public void setUnits(java.lang.String unitsP)
```
    Sets the unit of this data field. (V2000: The first 20 characters can only be exported.)
    
    Parameters:
    
    unitsP - The units of the data attached, e.g. "A^2" or "kJ/cm3"
  - getQueryCode
```
public java.lang.String getQueryCode()
```
    Gets the program code of the query option.
    - mQ = marvin query
    - MQ = MACCS-II query
    - IQ = ISIS query
    - <P>Q = program name code query
    Returns:
    
    the string identifying a program for the query option.
  - setQueryCode
```
public void setQueryCode(java.lang.String queryCodeP)
```
    Sets the program code for the query option.
    
    Parameters:
    
    queryCodeP - the string identifying a program for the query option. mQ = marvin query, MQ = MACCS-II query, IQ = ISIS query, <P>Q = program name code query
  - getQueryOp
```
public java.lang.String getQueryOp()
```
    Gets the data query operator.
    
    Returns:
    
    One of the following: "<", ">", "<=", ">=", "<>", "between", "like", "contains", "=" or null if not set.
  - setQueryOp
```
public void setQueryOp(java.lang.String queryOpP)
```
    Sets the data query operator.
    
    Parameters:
    
    queryOpP - One of the following: "<", ">", "<=", ">=", "<>", "between", "like", "contains", "=" or null if not set.
  - getX
```
public double getX()
```
    Gets the X coordinate. This is the label coordinate in case of absolute placement, translation vector coordinate in case of relative placement.
    
    Returns:
    
    The X coordinate in Angstroms.
  - setX
```
public void setX(double x)
```
    Sets the X coordinate. This is the label coordinate in case of absolute placement, translation vector coordinate in case of relative placement.
    
    Parameters:
    
    x - The X coordinate in Angstroms.
  - getY
```
public double getY()
```
    Gets the Y coordinate. This is the label coordinate in case of absolute placement, translation vector coordinate in case of relative placement.
    
    Returns:
    
    The Y coordinate in Angstroms.
  - setY
```
public void setY(double y)
```
    Sets the Y coordinate. This is the label coordinate in case of absolute placement, translation vector coordinate in case of relative placement.
    
    Parameters:
    
    y - The Y coordinate in Angstroms.
  - setAbsoluteXY
```
public void setAbsoluteXY(DPoint3 p)
```
    Sets the X and Y coordinates of the data label in the molecule's coordinate system, considering absolute/relative placement.
    
    Parameters:
    
    p - the absolute coordinates.
    
    See Also:
    
    getX(), getY(), isAbsolutePlacement()
  - setAbsoluteXY
```
public void setAbsoluteXY(double x,
                          double y)
```
    Sets the X and Y coordinates of the data label in the molecule's coordinate system, considering absolute/relative placement.
    
    Parameters:
    
    x - X absolute coordinate.
    
    y - Y absolute coordinate.
    
    See Also:
    
    getX(), getY(), isAbsolutePlacement()
  - getAbsoluteXY
```
public DPoint3 getAbsoluteXY()
```
    Gets the X and Y coordinates of the data label in the molecule's coordinate system, considering absolute/relative placement.
    
    Returns:
    
    the absolute coordinates.
    
    See Also:
    
    getX(), getY(), isAbsolutePlacement()
  - getPlacementOrigin
```
public void getPlacementOrigin(DPoint3 p)
```
    If isAbsolutePlacement is false it calculates the middle point of the coordinates of atoms this S-group is associated to. The top right reference point of the parent S-group's bracket is used in the case of empty S-groups as placement of origin. Otherwise it returns an all-zero vector.
    
    Parameters:
    
    p - This point will contain the calculated X and Y coordinates.
    
    See Also:
    
    getObjectsMiddle(chemaxon.struc.DPoint3)
  - getObjectsMiddle
```
public void getObjectsMiddle(DPoint3 p)
```
    Calculates the middle point of the coordinates of objects this sgroup is associated to.
    
    Parameters:
    
    p - This point will contain the calculated X and Y coordinates.
  - isDataDetached
```
public boolean isDataDetached()
```
    Gets whether the data should be displayed close to the objects or separately (detached).
    
    Returns:
    
    True if the data is detached.
  - setDataDetached
```
public void setDataDetached(boolean b)
```
    Sets whether the data should be displayed close to the objects or separately (detached).
    
    Parameters:
    
    b - true if the data is detached.
  - isUnitDisplayed
```
public boolean isUnitDisplayed()
```
    Gets whether the units string should be displayed.
    
    Returns:
    
    True if the units string is displayed.
  - setUnitDisplayed
```
public void setUnitDisplayed(boolean b)
```
    Sets whether the units string should be displayed. (Default is false.)
    
    Parameters:
    
    b - True if the units string should be displayed.
  - isAbsolutePlacement
```
public boolean isAbsolutePlacement()
```
    Gets whether the placement of this attached data is absolute or relative to the objects it is attached.
    
    Returns:
    
    true when getX() and getY() coordinates refer to absolute placement.
  - setAbsolutePlacement
```
public void setAbsolutePlacement(boolean isAbsolute)
```
    Sets whether the placement of this attached data is absolute or relative to the objects it is attached. It does not modifies the coordinates, just changes the interpretation.
    
    Parameters:
    
    isAbsolute - true when getX() and getY() coordinates should refer to absolute placement.
  - getDisplayedChars
```
public int getDisplayedChars()
```
    Gets the number of characters to be displayed(1...999 or 0 for all)
    
    Returns:
    
    Gets the number of characters to display per line
  - setDisplayedChars
```
public void setDisplayedChars(int chars)
```
    Sets the number of characters to be displayed (1...999 or 0 for no restriction)
    
    Parameters:
    
    chars - the number of characters to display per line
  - getDisplayedLines
```
public int getDisplayedLines()
```
    Gets the number of lines to be displayed (0: show all)
    
    Returns:
    
    The number of lines to be displayed.
  - setDisplayedLines
```
public void setDisplayedLines(int lines)
```
    Sets the number of lines to be displayed (0: show all)
    
    Parameters:
    
    lines - The number of lines to be displayed. 0 means to show all, -1 hides the data, and -2(HIDDEN) hides bracket highlighting as well.
    
    See Also:
    
    HIDDEN
  - getTag
```
public char getTag()
```
    Gets the tag character for footnote display (or space if blank).
    
    Returns:
    
    The caracter to use in the footnote for the attached data.
  - setTag
```
public void setTag(char c)
```
    Sets the tag character for the footnote display.
    
    Parameters:
    
    c - The character to use in the footnote or space to clear.
  - getPos
```
public int getPos()
```
    Gets the data display DASP position (0...9). (MACCS)
    
    Returns:
    
    The above position number (1-9 or 0 if not set.)
  - setPos
```
public void setPos(int p)
```
    Sets the data display DASP position (0...9). (MACCS)
    
    Parameters:
    
    p - The position number to be set (1-9) or 0 if not set.
  - getData
```
public java.lang.String getData()
```
    Gets the data value to be set. Can be multiline: '\n' characters separate lines.
    
    Returns:
    
    The value of the attached data.
  - setData
```
public void setData(java.lang.String s)
```
    Sets the data value to be set.
    
    Parameters:
    
    s - The value of the attached data. Can be multiline: '\n' characters separate lines.
  - getDataLineCount
```
public int getDataLineCount()
```
    Gets the number of data lines.
  - getDataLine
```
public java.lang.String getDataLine(int i)
```
    Gets a line of data.
    
    Parameters:
    
    i - line index
  - setDataLine
```
public void setDataLine(int i,
                        java.lang.String line)
```
    Sets a line of data.
    
    Parameters:
    
    i - line index
  - addDataLine
```
public void addDataLine(java.lang.String line)
```
    Adds a line to the data stored in the field.
    
    Parameters:
    
    line - Next line to add.
  - getLineOnScreen
```
public java.lang.String getLineOnScreen(int i)
```
    Returns the i-th row of the data sgroup label, as displayed on the screen (with tag, query operator, units etc.)
    
    Parameters:
    
    i - number of line
  - hasBrackets
```
public boolean hasBrackets()
```
    Brackets are painted if mouse runs over sgroup atoms.
    
    Overrides:
    
    hasBrackets in class Sgroup
    
    Returns:
    
    always true in the default implementation
  - getSubscript
```
public java.lang.String getSubscript()
```
    Gets the subscript for non-superatom S-groups.
    
    Overrides:
    
    getSubscript in class Sgroup
    
    Returns:
    
    the subscript
  - transformByParent
```
protected void transformByParent(CTransform3D t,
                                 boolean incg)
```
    Applies a transformation matrix to the Data Sgroup coordinates. (Only absolute placement.) This method is called by the parent molecule's Molecule.transform(CTransform3D, boolean) method, thus only those atom coordinates are transformed here that are not handled in MoleculeGraph.transform(CTransform3D, boolean).
    
    Overrides:
    
    transformByParent in class Sgroup
    
    Parameters:
    
    t - the transformation matrix
    
    incg - graph invariants are changed (true) or not (false)
    
    Since:
    
    Marvin 4.0.2, 10/26/2005

Class DataSgroup

Field Summary

Fields inherited from class chemaxon.struc.Sgroup

Constructor Summary

Method Summary

Methods inherited from class chemaxon.struc.Sgroup

Methods inherited from class java.lang.Object

Field Detail

DT_UNSPEC

DT_FORMATTED

DT_NUMERIC

DT_TEXT

DT_URL

HIDDEN

Constructor Detail

DataSgroup

DataSgroup

DataSgroup

Method Detail

cloneSgroup

getContext

setContext

getContextId

setContext

getFieldName

setFieldName

getFieldType

setFieldType

setFieldType

getUnits

setUnits

getQueryCode

setQueryCode

getQueryOp

setQueryOp

getX

setX

getY

setY

setAbsoluteXY

setAbsoluteXY

getAbsoluteXY

getPlacementOrigin

getObjectsMiddle

isDataDetached

setDataDetached

isUnitDisplayed

setUnitDisplayed

isAbsolutePlacement

setAbsolutePlacement

getDisplayedChars

setDisplayedChars

getDisplayedLines

setDisplayedLines

getTag

setTag

getPos

setPos

getData

setData

getDataLineCount

getDataLine

setDataLine

addDataLine

getLineOnScreen

hasBrackets

getSubscript

transformByParent