Copy the KDE 3.5 branch to branches/trinity for new KDE 3.5 features.

BUG:215923


git-svn-id: svn://anonsvn.kde.org/home/kde/branches/trinity/kdeedu@1054174 283d02a7-25f6-0310-bc7c-ecb5cbfe19da

1 files changed, 304 insertions, 0 deletions

diff --git a/kalzium/src/moleculeparser.cpp b/kalzium/src/moleculeparser.cpp
new file mode 100644
index 00000000..183f9769
--- /dev/null
+++ b/kalzium/src/moleculeparser.cpp
@@ -0,0 +1,304 @@
+/***************************************************************************
+    copyright            : (C) 2005 by Inge Wallin
+    email                : inge@lysator.liu.se
+ ***************************************************************************/
+/***************************************************************************
+ *                                                                         *
+ *   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 <ctype.h>
+
+#include <kdebug.h>
+
+#include "kalziumdataobject.h"
+#include "moleculeparser.h"
+
+
+// ================================================================
+//                    class ElementCountMap
+
+
+
+ElementCountMap::ElementCountMap()
+{
+	m_map.clear();
+}
+
+
+ElementCountMap::~ElementCountMap()
+{
+}
+
+
+ElementCount *
+ElementCountMap::search(Element *_element)
+{
+	QValueList<ElementCount *>::ConstIterator       it    = m_map.constBegin();
+	const QValueList<ElementCount *>::ConstIterator itEnd = m_map.constEnd();
+
+	for (; it != itEnd; ++it) {
+		if ((*it)->element() == _element)
+			return *it;
+	}
+
+	return 0;
+}
+
+
+void
+ElementCountMap::add(ElementCountMap &_map)
+{
+	QValueList<ElementCount *>::ConstIterator       it    = _map.m_map.constBegin();
+	const QValueList<ElementCount *>::ConstIterator itEnd = _map.m_map.constEnd();
+
+	// Step throught _map and for each element, add it to the current one.
+	for (; it != itEnd; ++it) {
+		add((*it)->m_element, (*it)->m_count);
+	}
+	
+}
+
+
+void
+ElementCountMap::add(Element *_element, int _count)
+{
+	ElementCount  *elemCount;
+
+	elemCount = search(_element);
+	if (elemCount)
+		elemCount->m_count += _count;
+	else
+		m_map.append(new ElementCount(_element, _count));
+}
+
+
+void
+ElementCountMap::multiply(int _factor)
+{
+	Iterator  it    = begin();
+	Iterator  itEnd = end();
+
+	for (; it != itEnd; ++it)
+		(*it)->multiply(_factor);
+}
+
+
+// ================================================================
+//                    class MoleculeParser
+
+
+MoleculeParser::MoleculeParser()
+    : Parser()
+{
+}
+
+
+MoleculeParser::MoleculeParser(const QString& _str)
+    : Parser(_str)
+{
+}
+
+
+MoleculeParser::~MoleculeParser()
+{
+    //Parser::~Parser();
+}
+
+
+// ----------------------------------------------------------------
+//                            public methods
+
+
+// Try to parse the molecule and get the weight of it.
+//
+// This method also acts as the main loop.
+
+bool
+MoleculeParser::weight(QString         _moleculeString, 
+					   double          *_resultMass,
+					   ElementCountMap *_resultMap)
+{
+    // Clear the result variables and set m_error to false
+    _resultMap->clear();
+	m_error = false;
+    *_resultMass = 0.0;
+
+	// Initialize the parsing process, and parse te molecule.
+    start(_moleculeString);
+    parseSubmolecule(_resultMass, _resultMap);
+
+    if (nextToken() != -1)
+		return false;
+
+	if ( m_error )//there was an error in the input...
+		return false;
+
+    return true;
+}
+
+
+// ----------------------------------------------------------------
+//            helper methods for the public methods
+
+
+// Parse a submolecule.  This is a list of terms.
+//
+
+bool
+MoleculeParser::parseSubmolecule(double          *_resultMass,
+								 ElementCountMap *_resultMap)
+{
+    double           subMass = 0.0;
+    ElementCountMap  subMap;
+
+    *_resultMass = 0.0;
+	_resultMap->clear();
+    while (parseTerm(&subMass, &subMap)) {
+		//kdDebug() << "Parsed a term, weight = " << subresult << endl;
+
+		// Add the mass and composition of the submolecule to the total.
+		*_resultMass += subMass;
+		_resultMap->add(subMap);
+    }
+
+    return true;
+}
+
+
+// Parse a term within the molecule, i.e. a single atom or a
+// submolecule within parenthesis followed by an optional number.
+// Examples: Bk, Mn2, (COOH)2
+//
+// Return true if correct, otherwise return false.  
+
+// If correct, the mass of the term is returned in *_resultMass, and
+// the flattened composition of the molecule in *_resultMap.
+//
+
+bool
+MoleculeParser::parseTerm(double          *_resultMass,
+						  ElementCountMap *_resultMap)
+{
+    *_resultMass = 0.0;
+	_resultMap->clear();
+ 
+#if 0
+    kdDebug() << "parseTerm(): Next token =  "
+			  << nextToken() << endl;
+#endif
+    if (nextToken() == ELEMENT_TOKEN) {
+		//kdDebug() << "Parsed an element: " << m_elementVal->symbol() << endl;
+		*_resultMass = m_elementVal->mass();
+		_resultMap->add(m_elementVal, 1);
+
+		getNextToken();
+    }
+
+    else if (nextToken() == '(') {
+		// A submolecule.
+
+		getNextToken();
+		parseSubmolecule(_resultMass, _resultMap);
+
+		// Must end in a ")".
+		if (nextToken() == ')') {
+			//kdDebug() << "Parsed a submolecule. weight = " << *_result << endl;
+			getNextToken();
+		}
+		else
+			return false;
+    }
+    else 
+		// Neither an element nor a list within ().
+		return false;
+
+    // Optional number.
+    if (nextToken() == INT_TOKEN) {
+		//kdDebug() << "Parsed a number: " << intVal() << endl;
+
+    	*_resultMass *= intVal();
+		_resultMap->multiply(intVal());
+
+		getNextToken();
+    }
+
+    kdDebug() << "Weight of term = " << *_resultMass << endl;
+    return true;
+}
+
+
+// ----------------------------------------------------------------
+//                           protected methods
+
+
+// Extend Parser::getNextToken with elements.
+
+int
+MoleculeParser::getNextToken()
+{
+    QString  elementName;
+
+#if 0
+    kdDebug() << "getNextToken(): Next character = "
+	      << nextChar() << endl;
+#endif
+
+    // Check if the token is an element name.
+    if ('A' <= nextChar() && nextChar() <= 'Z') {
+	elementName = char(nextChar());
+	getNextChar();
+
+	if ('a' <= nextChar() && nextChar() <= 'z') {
+	    elementName.append(char(nextChar()));
+	    getNextChar();
+	}
+
+		// Look up the element from the name..
+	m_elementVal = lookupElement(elementName);
+	if (m_elementVal)
+	{
+	    m_nextToken = ELEMENT_TOKEN;
+	}
+	else
+	    m_nextToken = -1;
+    }
+    else
+	return Parser::getNextToken();
+
+    return m_nextToken;
+}
+
+
+// ----------------------------------------------------------------
+//                          private methods
+
+
+Element *
+MoleculeParser::lookupElement( const QString& _name )
+{
+    EList elementList = KalziumDataObject::instance()->ElementList;
+
+    //kdDebug() << "looking up " << _name << endl;
+
+    EList::ConstIterator        it  = elementList.constBegin();
+    const EList::ConstIterator  end = elementList.constEnd();
+
+    for (; it != end; ++it) {
+		if ( (*it)->symbol() == _name ) {
+			kdDebug() << "Found element " << _name << endl;
+			return *it;
+		}
+    }
+
+	//if there is an error make m_error true.
+	m_error = true;
+
+    kdDebug() << k_funcinfo << "no such element, parsing error!: " << _name << endl;
+    return NULL;
+}