From: Kashyap Ramesh Puranik <kashthealien@gmail.com>
Date: Tue, 30 Jun 2009 13:59:48 +0000 (+0000)
Subject: Updating the molecular parser, to return the list of aliases used.
X-Git-Tag: v4.3.80~1^2
X-Git-Url: https://git.rmz.fi/?a=commitdiff_plain;h=refs%2Fremotes%2Fupstream%2Fgsoc2009;p=libqmvoc.git

Updating the molecular parser, to return the list of aliases used.

svn path=/branches/kalzium/gsoc2009/kalzium/libscience/; revision=989557
---

diff --git a/libscience/moleculeparser.cpp b/libscience/moleculeparser.cpp
index efd8186..e1ec0ca 100644
--- a/libscience/moleculeparser.cpp
+++ b/libscience/moleculeparser.cpp
@@ -101,12 +101,14 @@ MoleculeParser::MoleculeParser( const QList<Element*>& list)
     : Parser()
 {
 	m_elementList = list;
+	m_aliasList = new (QSet<QString>);
 }
 
 
 MoleculeParser::MoleculeParser(const QString& _str)
     : Parser(_str)
 {
+	m_aliasList = new (QSet<QString>);
 }
 
 
@@ -130,6 +132,9 @@ MoleculeParser::weight(const QString&         _shortMoleculeString,
 {
 	if ( _shortMoleculeString.isEmpty() )
 		return false;
+	// Clear the list of aliases and start filling it again.
+	
+	m_aliasList -> clear();
 	QString _moleculeString;
 	// Clear the result variables and set m_error to false
 	_resultMap->clear();
@@ -156,7 +161,11 @@ MoleculeParser::weight(const QString&         _shortMoleculeString,
 	return true;
 }
 
-
+QSet<QString>*
+MoleculeParser::getAliasList(void)
+{
+	return m_aliasList;
+}
 // ----------------------------------------------------------------
 //            helper methods for the public methods
 
@@ -404,7 +413,10 @@ MoleculeParser::expandTerm (const QString& _group)
 			
 			// If short term is found, return fullForm
 			if (shortForm == _group)
+			{
+				*m_aliasList << (_group + " : " + fullForm);
 				return (fullForm);
+			}
     	}
     }
     else
@@ -432,7 +444,10 @@ MoleculeParser::expandTerm (const QString& _group)
 			fullForm.remove(QChar('\"'));
 			
 			if (shortForm == _group)
+			{
+				*m_aliasList << (_group + " : " + fullForm);				
 				return (fullForm);
+			}
     	}
     }
     else
diff --git a/libscience/moleculeparser.h b/libscience/moleculeparser.h
index 2e02964..6e8afbf 100644
--- a/libscience/moleculeparser.h
+++ b/libscience/moleculeparser.h
@@ -73,7 +73,6 @@ class SCIENCE_EXPORT ElementCount
 		 * The Element of the object
 		 */
 		Element  *m_element;
-
 		/**
 		 * The number of occurrences
 		 */
@@ -215,6 +214,8 @@ public:
     bool  weight(const QString&         _moleculeString,
 				 double          *_resultMass,
 				 ElementCountMap *_resultMap);
+				 
+	QSet<QString>* getAliasList(void);
  private:
     // Helper functions
     bool      parseSubmolecule(double          *_resultMass,
@@ -235,7 +236,9 @@ public:
     Element  *lookupElement( const QString& _name );
 
     QMap<Element*, int> m_elementMap;
-		
+	
+	// Contains the list of aliases eg, { "Et - C2H5", "Me - CH3"}
+	QSet<QString> *m_aliasList; 	
 	//if this booloean is "true" the parser found an error
 	bool             m_error;