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authortoma <toma@283d02a7-25f6-0310-bc7c-ecb5cbfe19da>2009-11-25 17:56:58 +0000
committertoma <toma@283d02a7-25f6-0310-bc7c-ecb5cbfe19da>2009-11-25 17:56:58 +0000
commitce599e4f9f94b4eb00c1b5edb85bce5431ab3df2 (patch)
treed3bb9f5d25a2dc09ca81adecf39621d871534297 /kalzium/src/moleculeparser.cpp
downloadtdeedu-ce599e4f9f94b4eb00c1b5edb85bce5431ab3df2.tar.gz
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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
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1 files changed, 304 insertions, 0 deletions
diff --git a/kalzium/src/moleculeparser.cpp b/kalzium/src/moleculeparser.cpp
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+/***************************************************************************
+ 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;
+}