kmolcalc.cpp

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/*
 * kmolcalc.cpp
 *
 * Copyright (C) 2000,2001 Tomislav Gountchev <tomi@idiom.com>
 * Copyright (C) 2002 Carsten Niehaus <cniehaus@handhelds.org>
 */

#include "kmolcalc.h"
#include <qpe/qpeapplication.h>


KMolCalc::KMolCalc() {
  elements = new ElementList;
  elstable = NULL;
  readElstable();
}

KMolCalc::~KMolCalc() {
  delete elements;
}

void KMolCalc::readElstable() {
  weight = -1; // not calculated yet
  if (elstable) delete elstable;
  elstable = new QDict<SubUnit> (197, TRUE);
  elstable->setAutoDelete(TRUE);
  mwfile =  QPEApplication::qpeDir() +"share/oxygen/kmolweights";
  QFile f(mwfile);
  if (f.exists()) readMwfile(f);
}


QString KMolCalc::readFormula(const QString& s) {
  weight = -1;
  if (elements) delete elements;
  elements = new ElementList;
  return KMolCalc::readGroup(s, elements);
}

// read a formula group recursively. Called by readFormula.
QString KMolCalc::readGroup(const QString& s, ElementList* els) {
    if (s.isEmpty()) return QString ("Enter a formula."); //ERROR
    int sl = s.length();
    int i = 0;
    QString errors ("OK");
    bool ok = TRUE;
    while (i < sl && ((s[i] <= '9' && s[i] >= '0') || s[i] == '.')) i++;
    double prefix = (i == 0 ? 1 : s.left(i).toDouble(&ok));
    if (! ok || i == sl || prefix == 0) return QString ("Bad formula."); // ERROR
    ElementList* elstemp = new ElementList;
    while (i < sl) {
        int j = i;
        if (s[i] == '(') {
            ElementList* inner = new ElementList;
            int level = 1; // count levels of nested ( ).
            while (1) {
                if (i++ == sl) {
                    delete inner;
                    delete elstemp;
                    return QString ("Bad formula."); //ERROR
                }
                if (s[i] == '(') level++;
                if (s[i] == ')') level--;
                if (level == 0) break;
            }
            errors = KMolCalc::readGroup(s.mid(j+1, i-j-1), inner);
            j = ++i;
            while (i < sl && ((s[i] <= '9' && s[i] >= '0') || s[i] == '.')) i++;
            double suffix = (i == j ? 1 : s.mid(j, i-j).toDouble(&ok));
            if (! ok || suffix == 0) {
                delete inner;
                delete elstemp;
                return QString ("Bad formula."); // ERROR
            }
            inner->addTo(*elstemp, suffix);
            delete inner;
            inner = NULL;
        } else if ((s[i] >= 'A' && s[i] <= 'Z') || (s[i] >= 'a' && s[i] <= 'z')) {
            while (++i < sl && ((s[i] >= 'a' && s[i] <= 'z') || s[i] == '*' ||
                        s[i] == '\''));
            QString elname = s.mid(j, i-j);
            j = i;
            while (i < sl && ((s[i] <= '9' && s[i] >= '0') || s[i] == '.')) i++;
            double suffix = (i == j ? 1 : s.mid(j, i-j).toDouble(&ok));
            if (! ok || suffix == 0) {
                delete elstemp;
                return QString ("Bad formula."); // ERROR
            }
            SubUnit* group = elstable->find(elname);
            if (group == 0) {
                delete elstemp;
                return QString ("Undefined symbol: ") + elname; //ERROR
            }
            group->addTo(*elstemp, suffix);
        } else if (s[i] == '+') {
            if (elstemp->isEmpty()) {
                delete elstemp;
                return QString ("Bad formula."); //ERROR
            }
            elstemp->addTo(*els, prefix);
            delete elstemp;
            errors = KMolCalc::readGroup(s.mid(i+1, sl-i-1), els);
            return errors;
        } else {
            delete elstemp;
            return QString ("Bad formula."); //ERROR
        }
    }
    elstemp->addTo(*els, prefix);
    delete elstemp;
    return errors;
}

double KMolCalc::getWeight() {
  if (weight == -1) weight = elements->getWeight(elstable);
  return weight;
}

QString KMolCalc::getEA() {
  if (weight == -1) weight = elements->getWeight(elstable);
  if (weight == -1) return QString("ERROR: Couldn't get Mw..."); // ERROR
  return elements->getEA(elstable, weight);
}

QString KMolCalc::getEmpFormula() {
  return elements->getEmpFormula();
}

// Read the element definition file.
void KMolCalc::readMwfile(QFile& f) {
  if (! f.open(IO_ReadOnly)) return; //ERROR
  QTextStream fs (&f);
  QString line;
  while (! fs.eof()) {
    line = fs.readLine();
    SubUnit* s = SubUnit::makeSubUnit(line);
        elstable->replace(s->getName(), s);
  }
  f.close();
}

void KMolCalc::undefineGroup (const QString& name) {
  elstable->remove (name);
}

void KMolCalc::defineElement (const QString& name, double weight) {
  Element* el = new Element(name, weight);
  elstable->replace(name, el);
}

QString KMolCalc::defineGroup (const QString& grpname, const QString& formula) {
  ElementList* els = new ElementList(grpname);
  QString error = readGroup(formula, els);
  if (error != "OK") return error;
  if (els->contains(grpname)) return QString("Can't define a group recursively!\n");
  elstable->replace(grpname, els);
  return QString("OK");
}

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