* moving things around and trying to fix this linknig error

svn path=/trunk/KDE/kdeedu/libkdeedu/; revision=549092

diff --git a/libscience/tests/cml2test.cpp b/libscience/tests/cml2test.cpp
index cf2af2882518e0c2905209a395b53542bbfa5904..5d02b896020a30e262188a4502078bcd6371f9c2 100644 (file)
--- a/libscience/tests/cml2test.cpp
+++ b/libscience/tests/cml2test.cpp
@@ -1,13 +1,13 @@
 #include <kdebug.h>
 #include <iostream>
 
-#include <qtextstream.h>
-#include <qfile.h>
-#include <qdatetime.h>
+#include <QTextStream>
+#include <QFile>
+#include <QDateTime>
 #include <qxml.h>
 
-#include "../cml/xml_cml.h"
-#include "../cml/cmlclasses.h"
+#include "../xml_cml.h"
+#include "../cmlclasses.h"
 
 int main(int argc, char *argv[])
 {
@@ -33,5 +33,10 @@ int main(int argc, char *argv[])
        
        xmlReader.parse( source );
 
+//X    QList<Bond*> parsedBonds;
+//X    Bond *tbond;
+//X    parsedBonds = handler.getBonds();
+//X 
+       
        return 0;
 }

diff --git a/libscience/tests/tests_molecule.cml b/libscience/tests/tests_molecule.cml
new file mode 100644 (file)
index 0000000..de138bb
--- /dev/null
+++ b/libscience/tests/tests_molecule.cml
@@ -0,0 +1,24 @@
+<?xml version="1.0"?>
+<molecule xmlns="http://www.xml-cml.org/schema/cml2/core" id="Ethanol">
+ <atomArray>
+  <atom id="a1" elementType="H" x3="-1.916300" y3="-0.043300" z3="-1.055200"/>
+  <atom id="a2" elementType="C" x3="-2.529600" y3="-0.050300" z3="-1.960600"/>
+  <atom id="a3" elementType="H" x3="-2.235900" y3="0.793700" z3="-2.591800"/>
+  <atom id="a4" elementType="H" x3="-2.311100" y3="-0.960600" z3="-2.527100"/>
+  <atom id="a5" elementType="C" x3="-4.003000" y3="0.025300" z3="-1.617800"/>
+  <atom id="a6" elementType="H" x3="-4.299600" y3="-0.832200" z3="-1.006300"/>
+  <atom id="a7" elementType="H" x3="-4.224400" y3="0.947100" z3="-1.071600"/>
+  <atom id="a8" elementType="O" x3="-4.760100" y3="0.012900" z3="-2.821500"/>
+  <atom id="a9" elementType="H" x3="-5.698200" y3="0.061600" z3="-2.569500"/>
+ </atomArray>
+ <bondArray>
+  <bond atomRefs2="a1 a2" order="1"/>
+  <bond atomRefs2="a2 a3" order="1"/>
+  <bond atomRefs2="a2 a4" order="1"/>
+  <bond atomRefs2="a2 a5" order="1"/>
+  <bond atomRefs2="a5 a6" order="1"/>
+  <bond atomRefs2="a5 a7" order="1"/>
+  <bond atomRefs2="a5 a8" order="1"/>
+  <bond atomRefs2="a8 a9" order="1"/>
+ </bondArray>
+</molecule>