[Cdk-commits] SF.net SVN: cdk: [6503] trunk/cdk-qa/projects/060623-0001/testXYZ.bsh

[<eg...@us...>]

Revision: 6503
Author:   egonw
Date:     2006-06-23 04:35:50 -0700 (Fri, 23 Jun 2006)
ViewCVS:  http://svn.sourceforge.net/cdk/?rev=6503&view=rev

Log Message:
-----------
Fixed mol number and added atom number. Also no longer stops after first failure.

Modified Paths:
--------------
    trunk/cdk-qa/projects/060623-0001/testXYZ.bsh
Modified: trunk/cdk-qa/projects/060623-0001/testXYZ.bsh
===================================================================
--- trunk/cdk-qa/projects/060623-0001/testXYZ.bsh	2006-06-23 11:27:27 UTC (rev 6502)
+++ trunk/cdk-qa/projects/060623-0001/testXYZ.bsh	2006-06-23 11:35:50 UTC (rev 6503)
@@ -11,8 +11,8 @@
 ReaderFactory readerFactory = new ReaderFactory();
 WriterFactory writerFactory = new WriterFactory();
 
-File sdfFile = new File("../zinc-structures/ZINC_subset3_3D_charged_wH_maxmin1000.sdf");
-// File sdfFile = new File("../zinc-structures/test.sdf");
+// File sdfFile = new File("../zinc-structures/ZINC_subset3_3D_charged_wH_maxmin1000.sdf");
+File sdfFile = new File("../zinc-structures/test.sdf");
 
 IteratingMDLReader reader = new IteratingMDLReader(
   new FileInputStream(sdfFile), DefaultChemObjectBuilder.getInstance()
@@ -26,7 +26,7 @@
 testResults.println("Testing the IO for format " + format.getFormatName());
 testResults.println("  which supports the feature set " + features);
 
-int i = 1;
+int molCounter = 1;
 while (reader.hasNext()) {
   IMolecule molecule = (IMolecule)reader.next();
 
@@ -57,23 +57,23 @@
   } else {
     IAtom[] atoms = molecule.getAtoms();
     IAtom[] atomsRound = moleculeRound.getAtoms();
-    for (int i=0; i<atoms.length && roundOK; i++) {
+    for (int i=0; i<atoms.length; i++) {
       if (!atoms[i].getSymbol().equals(atomsRound[i].getSymbol())) {
-        testResults.print("Mol" + (i+1) + ": ");
+        testResults.print("Mol" + molCounter + ", atom" + i + ": ");
         testResults.println("Atom symbol does not match. Expected " + atoms[i].getSymbol() + 
           ", but found " + atomsRound[i].getSymbol() + ".");
         roundOK = false;
       }
       if (((features & DataFeatures.HAS_3D_COORDINATES) == DataFeatures.HAS_3D_COORDINATES) && 
                  atoms[i].getPoint3d().distance(atomsRound[i].getPoint3d()) > 0.001) {
-        testResults.print("Mol" + (i+1) + ": ");
+        testResults.print("Mol" + molCounter + ", atom" + i + ": ");
         testResults.println("Atom 3D coordinates do not match. Expected " + atoms[i].getPoint3d() + 
           ", but found " + atomsRound[i].getPoint3d() + ".");
         roundOK = false;
       }
       if (((features & DataFeatures.HAS_ATOM_PARTIAL_CHARGES) == DataFeatures.HAS_ATOM_PARTIAL_CHARGES) && 
                  Math.abs(atoms[i].getCharge() - atomsRound[i].getCharge()) > 0.001) {
-        testResults.print("Mol" + (i+1) + ": ");
+        testResults.print("Mol" + molCounter + ", atom" + i + ": ");
         testResults.println("Atomic charges do not match. Expected " + atoms[i].getCharge() + 
           ", but found " + atomsRound[i].getCharge() + ".");
         roundOK = false;
@@ -83,7 +83,7 @@
 
   // ok, done
   roundOK ? System.out.print(".") : System.out.print("x");
-  i++;
+  molCounter++;
 }
 
 testResults.close();


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