From: Carsten Niehaus <cniehaus@gmx.de>
Date: Thu, 5 Jan 2006 18:09:50 +0000 (+0000)
Subject: new API: find the elements of the molecule
X-Git-Tag: v3.80.2~188
X-Git-Url: https://git.rmz.fi/?a=commitdiff_plain;h=39b410cc44be566501f840d63820c6719be76542;p=libqmvoc.git

new API: find the elements of the molecule

svn path=/trunk/KDE/kdeedu/libkdeedu/; revision=494591
---

diff --git a/libscience/moleculeparser.cpp b/libscience/moleculeparser.cpp
index db686d1..8a013a8 100644
--- a/libscience/moleculeparser.cpp
+++ b/libscience/moleculeparser.cpp
@@ -56,6 +56,20 @@ ElementCountMap::add(ElementCountMap &_map)
 	
 }
 
+QList<Element*> 
+ElementCountMap::elements()
+{
+	QList<Element*> list;
+
+	foreach( ElementCount* c, m_map ){
+		Element* e = c->m_element;
+		if ( !list.contains( e ) )
+			list << e;
+	}
+
+	return list;
+}
+
 
 void
 ElementCountMap::add(Element *_element, int _count)
diff --git a/libscience/moleculeparser.h b/libscience/moleculeparser.h
index d51cc77..5a85773 100644
--- a/libscience/moleculeparser.h
+++ b/libscience/moleculeparser.h
@@ -22,7 +22,7 @@
 
 
 /**
- * @class ElementCountMap
+ * @class ElementCount
  * @author Inge Wallin
  */
 class ElementCount 
@@ -83,7 +83,7 @@ class ElementCount
  * This class is used to count the elements in the molecule
  * which is being calculated
  * 
- * @class ElementCount
+ * @class ElementCountMap
  * @author Inge Wallin
  */
 class ElementCountMap 
@@ -115,6 +115,13 @@ class ElementCountMap
 		 */
 		void           add(ElementCountMap &_map);
 
+		/**
+		 * Returns the elements in the molecule. For example, if the molecule 
+		 * is CO2, a list with C and O will be returned.
+		 * @return the elements in the molecule
+		 */
+		QList<Element*> elements();
+
 		/**
 		 * @param _element
 		 * @param _count