[Cdk-commits] SF.net SVN: cdk: [6250] trunk/cdk/src/org/openscience/cdk/io

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Revision: 6250
Author:   tohel
Date:     2006-05-12 07:54:18 -0700 (Fri, 12 May 2006)
ViewCVS:  http://svn.sourceforge.net/cdk/?rev=6250&view=rev

Log Message:
-----------
Mol2Writer, PDBWriter and XYZWriter do now accept IAtomContainer, too

Modified Paths:
--------------
    trunk/cdk/src/org/openscience/cdk/io/Mol2Writer.java
    trunk/cdk/src/org/openscience/cdk/io/PDBWriter.java
    trunk/cdk/src/org/openscience/cdk/io/XYZWriter.java
Modified: trunk/cdk/src/org/openscience/cdk/io/Mol2Writer.java
===================================================================
--- trunk/cdk/src/org/openscience/cdk/io/Mol2Writer.java	2006-05-12 12:29:31 UTC (rev 6249)
+++ trunk/cdk/src/org/openscience/cdk/io/Mol2Writer.java	2006-05-12 14:54:18 UTC (rev 6250)
@@ -33,6 +33,7 @@
 import org.openscience.cdk.CDKConstants;
 import org.openscience.cdk.exception.CDKException;
 import org.openscience.cdk.interfaces.IAtom;
+import org.openscience.cdk.interfaces.IAtomContainer;
 import org.openscience.cdk.interfaces.IBond;
 import org.openscience.cdk.interfaces.IChemObject;
 import org.openscience.cdk.interfaces.IMolecule;
@@ -110,9 +111,9 @@
 	}
 
     public void write(IChemObject object) throws CDKException {
-        if (object instanceof IMolecule) {
+        if (object instanceof IMolecule || object instanceof IAtomContainer) {
             try {
-                writeMolecule((IMolecule)object);
+                writeMolecule((IAtomContainer)object);
             } catch(Exception ex) {
                 throw new CDKException("Error while writing Mol2 file: " + ex.getMessage(), ex);
             }
@@ -126,7 +127,7 @@
      *
      * @param mol the Molecule to write
      */
-    public void writeMolecule(IMolecule mol) throws IOException {
+    public void writeMolecule(IAtomContainer mol) throws IOException {
 
         try {
 

Modified: trunk/cdk/src/org/openscience/cdk/io/PDBWriter.java
===================================================================
--- trunk/cdk/src/org/openscience/cdk/io/PDBWriter.java	2006-05-12 12:29:31 UTC (rev 6249)
+++ trunk/cdk/src/org/openscience/cdk/io/PDBWriter.java	2006-05-12 14:54:18 UTC (rev 6250)
@@ -112,8 +112,8 @@
 	}
 
     public void write(IChemObject object) throws CDKException {
-        if (object instanceof IMolecule){
-            writeMolecule((IMolecule)object);
+        if (object instanceof IMolecule || object instanceof IAtomContainer){
+            writeMolecule((IAtomContainer)object);
         } else if (object instanceof ICrystal){
             writeCrystal((ICrystal)object);
         } else if (object instanceof IChemFile){
@@ -142,7 +142,7 @@
     *
     * @param molecule the Molecule to write
     */
-   public void writeMolecule(IMolecule molecule) throws CDKException {
+   public void writeMolecule(IAtomContainer molecule) throws CDKException {
        
        try {
            int atomNumber = 1;

Modified: trunk/cdk/src/org/openscience/cdk/io/XYZWriter.java
===================================================================
--- trunk/cdk/src/org/openscience/cdk/io/XYZWriter.java	2006-05-12 12:29:31 UTC (rev 6249)
+++ trunk/cdk/src/org/openscience/cdk/io/XYZWriter.java	2006-05-12 14:54:18 UTC (rev 6250)
@@ -35,6 +35,7 @@
 
 import org.openscience.cdk.exception.CDKException;
 import org.openscience.cdk.interfaces.IAtom;
+import org.openscience.cdk.interfaces.IAtomContainer;
 import org.openscience.cdk.interfaces.IBond;
 import org.openscience.cdk.interfaces.IChemFile;
 import org.openscience.cdk.interfaces.IChemModel;
@@ -118,9 +119,9 @@
 	}
 
     public void write(IChemObject object) throws CDKException {
-        if (object instanceof IMolecule) {
+        if (object instanceof IMolecule || object instanceof IAtomContainer) {
             try {
-                writeMolecule((IMolecule)object);
+                writeMolecule((IAtomContainer)object);
             } catch(Exception ex) {
                 throw new CDKException("Error while writing XYZ file: " + ex.getMessage(), ex);
             }
@@ -133,7 +134,7 @@
     * writes a single frame in XYZ format to the Writer.
     * @param mol the Molecule to write
     */
-    public void writeMolecule(IMolecule mol) throws IOException {
+    public void writeMolecule(IAtomContainer mol) throws IOException {
         
         String st = "";
         boolean writecharge = true;


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