From 44f1b1665be40695d456acfcd3240cc400c1e45a Mon Sep 17 00:00:00 2001
From: Carsten Niehaus <cniehaus@gmx.de>
Date: Mon, 12 Jun 2006 13:23:30 +0000
Subject: [PATCH] Making reading of chemical datafiles work. I created a small
 OB-wrapper to hide the ugly OB-API

svn path=/trunk/KDE/kdeedu/kalzium/src/openbabel2wrapper.cpp; revision=550626
---
 kalzium/openbabel2wrapper.cpp | 57 +++++++++++++++++++++++++++++++++++
 kalzium/openbabel2wrapper.h   | 36 ++++++++++++++++++++++
 2 files changed, 93 insertions(+)
 create mode 100644 kalzium/openbabel2wrapper.cpp
 create mode 100644 kalzium/openbabel2wrapper.h

diff --git a/kalzium/openbabel2wrapper.cpp b/kalzium/openbabel2wrapper.cpp
new file mode 100644
index 0000000..b0cb071
--- /dev/null
+++ b/kalzium/openbabel2wrapper.cpp
@@ -0,0 +1,57 @@
+/***************************************************************************
+    copyright            : (C) 2006 by Carsten Niehaus
+    email                : cniehaus@kde.org
+ ***************************************************************************/
+
+/***************************************************************************
+ *                                                                         *
+ *   This program is free software; you can redistribute it and/or modify  *
+ *   it under the terms of the GNU General Public License as published by  *
+ *   the Free Software Foundation; either version 2 of the License, or     *
+ *   (at your option) any later version.                                   *
+ *                                                                         *
+ ***************************************************************************/
+#include "openbabel2wrapper.h"
+
+#include <kdebug.h>
+#include <klocale.h>
+#include <QMessageBox>
+
+#include <sstream>
+#include <stdio.h>
+#include <iostream>
+#include <fstream>
+#include <string.h>
+#include <malloc.h>
+
+
+#include <QString>
+#include <QMouseEvent>
+#include <QLayout>
+#include <QListWidget>
+#include <QMessageBox>
+
+
+OpenBabel::OBMol* OpenBabel2Wrapper::readMolecule( const QString& filename )
+{
+	OpenBabel::OBConversion Conv;
+	OpenBabel::OBFormat *inFormat = NULL;
+
+	//the OB2 Molecule
+	OpenBabel::OBMol *mol = new OpenBabel::OBMol;
+	ifstream inFileStream(  filename.toLatin1() );
+	if ( !inFileStream ) {
+		QMessageBox::warning(  0, i18n( "Problem while opening the file" ),
+				i18n( "Cannot open the specified file." ) );
+		return 0;
+	}
+
+	//find out which format the file has...
+	inFormat = Conv.FormatFromExt( filename.toLatin1() );
+	Conv.SetInAndOutFormats( inFormat,inFormat );
+	Conv.Read( mol, &inFileStream );
+
+	kDebug() << QString::fromLatin1( mol->GetFormula().c_str() )  << " (Weight: " << mol->GetMolWt() << ", Title: "<< mol->GetTitle() << ")" << endl;
+
+	return mol;
+}
diff --git a/kalzium/openbabel2wrapper.h b/kalzium/openbabel2wrapper.h
new file mode 100644
index 0000000..06b108c
--- /dev/null
+++ b/kalzium/openbabel2wrapper.h
@@ -0,0 +1,36 @@
+#ifndef OPENBABEL2WRAPPER_H
+#define OPENBABEL2WRAPPER_H
+/***************************************************************************
+    copyright            : (C) 2006 by Carsten Niehaus
+    email                : cniehaus@kde.org
+ ***************************************************************************/
+
+/***************************************************************************
+ *                                                                         *
+ *   This program is free software; you can redistribute it and/or modify  *
+ *   it under the terms of the GNU General Public License as published by  *
+ *   the Free Software Foundation; either version 2 of the License, or     *
+ *   (at your option) any later version.                                   *
+ *                                                                         *
+ ***************************************************************************/
+
+//includes for OpenBabel2
+#include <openbabel/obconversion.h>
+#include <openbabel/mol.h>
+
+#include <QString>
+
+/**
+ * @author Carsten Niehaus
+ */
+class OpenBabel2Wrapper
+{
+	public:
+		/**
+		 * This class reads the molecule in the file @p filename. It returns 0 if
+		 * the file couldn't be read.
+		 */
+		static OpenBabel::OBMol* readMolecule( const QString& filename );
+};
+
+#endif // OPENBABEL2WRAPPER_H
-- 
2.47.3