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[Cdk-commits] CVS: cdk/src/org/openscience/cdk CDKConstants.java,1.6,1.7 Molecule.java,1.6,1.7
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From: Egon W. <eg...@us...> - 2002-10-05 14:48:50
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Update of /cvsroot/cdk/cdk/src/org/openscience/cdk
In directory usw-pr-cvs1:/tmp/cvs-serv20544/src/org/openscience/cdk
Modified Files:
CDKConstants.java Molecule.java
Log Message:
Removed some old hard coded property get and set methods.
Index: CDKConstants.java
===================================================================
RCS file: /cvsroot/cdk/cdk/src/org/openscience/cdk/CDKConstants.java,v
retrieving revision 1.6
retrieving revision 1.7
diff -C2 -r1.6 -r1.7
*** CDKConstants.java 26 Sep 2002 14:56:11 -0000 1.6
--- CDKConstants.java 5 Oct 2002 14:48:45 -0000 1.7
***************
*** 3,7 ****
* $Date$
* $Revision$
! *
* Copyright (C) 1997-2002 The Chemistry Development Kit (CDK) project
*
--- 3,7 ----
* $Date$
* $Revision$
! *
* Copyright (C) 1997-2002 The Chemistry Development Kit (CDK) project
*
***************
*** 125,128 ****
--- 125,154 ----
*/
public static int MAPPED = 55;
+
+
+ /****************************************
+ * Some predefined property names for *
+ * ChemObjects *
+ ****************************************/
+
+ /** The title */
+ public static final String TITLE = "Title";
+
+ /** A remark */
+ public static final String REMARK = "Remark";
+
+ /****************************************
+ * Some predefined property names for *
+ * Molecules *
+ ****************************************/
+
+ /** The IUPAC compatible name generated with AutoNom */
+ public static final String AUTONOMNAME = "AutonomName";
+
+ /** The Beilstein Registry Number */
+ public static final String BEILSTEINRN = "BeilsteinRN";
+
+ /** The CAS Registry Number */
+ public static final String CASRN = "CasRN";
}
Index: Molecule.java
===================================================================
RCS file: /cvsroot/cdk/cdk/src/org/openscience/cdk/Molecule.java,v
retrieving revision 1.6
retrieving revision 1.7
diff -C2 -r1.6 -r1.7
*** Molecule.java 27 Sep 2002 12:32:58 -0000 1.6
--- Molecule.java 5 Oct 2002 14:48:45 -0000 1.7
***************
*** 35,56 ****
* @keyword molecule
*/
! public class Molecule extends AtomContainer
! {
! private String title;
! private Vector chemNames;
! private String autonomName = "";
! private String casRN = "";
! private String beilsteinRN = "";
/**
* Creates an Molecule without Atoms and Bonds.
*/
! public Molecule()
! {
super();
- chemNames = new Vector();
}
-
/**
* Constructor for the Molecule object. The parameters define the
--- 35,47 ----
* @keyword molecule
*/
! public class Molecule extends AtomContainer {
/**
* Creates an Molecule without Atoms and Bonds.
*/
! public Molecule() {
super();
}
/**
* Constructor for the Molecule object. The parameters define the
***************
*** 63,74 ****
{
super(atomCount, bondCount);
- chemNames = new Vector();
}
/**
! * Constructs a Molecule with
* a shallow copy of the atoms and bonds of an AtomContainer.
*
! * @param ac An Molecule to copy the atoms and bonds from
*/
public Molecule(AtomContainer ac)
--- 54,64 ----
{
super(atomCount, bondCount);
}
/**
! * Constructs a Molecule with
* a shallow copy of the atoms and bonds of an AtomContainer.
*
! * @param ac An Molecule to copy the atoms and bonds from
*/
public Molecule(AtomContainer ac)
***************
*** 77,256 ****
}
-
- /**
- * Sets the AutonomName for this molecule. Autonom is a program that published
- * by Beilstein, which uniquely names a chemical structure
- *
- * @param autonomName The Autonom name to be assigned to this structure
- *
- * @see #getAutonomName
- */
- public void setAutonomName(String autonomName)
- {
- this.autonomName = autonomName;
- }
-
-
- /**
- * Assigns a Beilstein Registry Number to this Molecule.
- *
- * @param beilsteinRN The Beilstein Registry Number to be assigned to this molecule
- *
- * @see #getBeilsteinRN
- */
- public void setBeilsteinRN(String beilsteinRN)
- {
- this.beilsteinRN = beilsteinRN;
- }
-
-
- /**
- * Assigns a CAS Registry Number to this Molecule.
- *
- * @param casRN The CAS Registry Number to be assinged to this Molecule
- *
- * @see #getCasRN
- */
- public void setCasRN(String casRN)
- {
- this.casRN = casRN;
- }
-
-
- /**
- * Bulk method for assigning a bunch of chemical names to this molecule by
- * overwriting the chemical names vector as a whole.
- *
- * @param chemNames A vector containing a bunch of chemical names to be assigned to this Molecule
- *
- * @see #getChemNames
- */
- public void setChemNames(Vector chemNames)
- {
- this.chemNames = chemNames;
- }
-
-
- /**
- * Assigns a title to this Molecule.
- *
- * @param title The title to be assigned to this Molecule
- *
- * @see #getTitle
- */
- public void setTitle(String title)
- {
- this.title = title;
- }
-
-
- /**
- * Returns the AutonomName for this molecule. Autonom is a program that
- * published by Beilstein, which uniquely names a chemical structure.
- *
- * @return The autoname name of this structure
- *
- * @see #setAutonomName
- */
- public String getAutonomName()
- {
- return this.autonomName;
- }
-
-
-
- /**
- * Returns the Beilstein Registry Number of this Molecule.
- *
- * @return The Beilstein Registry Number of this Molecule
- *
- * @see #setBeilsteinRN
- */
- public String getBeilsteinRN()
- {
- return this.beilsteinRN;
- }
-
-
-
- /**
- * Returns the CAS Registry Number of this Molecule.
- *
- * @return The CAS Registry Number of this Molecule
- *
- * @see #setCasRN
- */
- public String getCasRN()
- {
- return this.casRN;
- }
-
-
- /**
- * Returns the number of chemcial names stored for this Molecule.
- *
- * @return The number of chemical names stored for this Molecule
- */
- public int getChemNamesCount()
- {
- return chemNames.size();
- }
-
-
- /**
- * Returns the Vector contains all the chemical names stored for this Molecule.
- *
- * @return The Vector contains all the chemical names stored for this Molecule
- *
- * @see #setChemNames
- */
- public Vector getChemNames()
- {
- return this.chemNames;
- }
-
-
- /**
- * Return one of the chemical names of this molecule.
- *
- * @param number The position of the chemcial name to be returned
- * @return The chemical name of this molecule whose position in the chemical names
- * vector is indicated by number
- *
- * @see #setChemNames
- */
- public String getChemName(int number)
- {
- return (String) chemNames.elementAt(number);
- }
-
-
- /**
- * Returns the title of this Molecule.
- *
- * @return The title of this Molecule
- *
- * @see #setTitle
- */
- public String getTitle()
- {
- return this.title;
- }
-
-
- /**
- * Add a new chemcial name to the collection of chemical names in this molecule.
- *
- * @param chemName The new chemical name to added to the collection of chemical names of this molecule
- */
- public void addChemName(String chemName)
- {
- this.chemNames.addElement(chemName);
- }
-
/**
* Clones this molecule object.
*
! * @return The cloned molecule object
*/
public Object clone()
--- 67,74 ----
}
/**
* Clones this molecule object.
*
! * @return The cloned molecule object
*/
public Object clone()
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