| -rw-r--r-- | noncore/apps/oxygen/.cvsignore | 3 | ||||
| -rw-r--r-- | noncore/apps/oxygen/TODO | 1 | ||||
| -rw-r--r-- | noncore/apps/oxygen/calcdlg.ui | 243 | ||||
| -rw-r--r-- | noncore/apps/oxygen/calcdlgui.cpp | 55 | ||||
| -rw-r--r-- | noncore/apps/oxygen/calcdlgui.h | 27 | ||||
| -rw-r--r-- | noncore/apps/oxygen/kmolcalc.cpp | 235 | ||||
| -rw-r--r-- | noncore/apps/oxygen/kmolcalc.h | 110 | ||||
| -rw-r--r-- | noncore/apps/oxygen/kmolelements.cpp | 238 | ||||
| -rw-r--r-- | noncore/apps/oxygen/kmolelements.h | 161 | ||||
| -rw-r--r-- | noncore/apps/oxygen/kmolweights | 107 | ||||
| -rw-r--r-- | noncore/apps/oxygen/main.cpp | 21 | ||||
| -rw-r--r-- | noncore/apps/oxygen/opie-oxygen.control | 9 | ||||
| -rw-r--r-- | noncore/apps/oxygen/oxygen.cpp | 53 | ||||
| -rw-r--r-- | noncore/apps/oxygen/oxygen.h | 22 | ||||
| -rw-r--r-- | noncore/apps/oxygen/oxygen.pro | 20 |
15 files changed, 1305 insertions, 0 deletions
diff --git a/noncore/apps/oxygen/.cvsignore b/noncore/apps/oxygen/.cvsignore new file mode 100644 index 0000000..2c33e73 --- a/dev/null +++ b/noncore/apps/oxygen/.cvsignore @@ -0,0 +1,3 @@ +moc_* +*.moc +Makefile* diff --git a/noncore/apps/oxygen/TODO b/noncore/apps/oxygen/TODO new file mode 100644 index 0000000..bc60bf4 --- a/dev/null +++ b/noncore/apps/oxygen/TODO @@ -0,0 +1 @@ +TODO: diff --git a/noncore/apps/oxygen/calcdlg.ui b/noncore/apps/oxygen/calcdlg.ui new file mode 100644 index 0000000..e0b19f9 --- a/dev/null +++ b/noncore/apps/oxygen/calcdlg.ui @@ -0,0 +1,243 @@ +<!DOCTYPE UI><UI> +<class>CalcDlg</class> +<widget> + <class>QWidget</class> + <property stdset="1"> + <name>name</name> + <cstring>CalcDlg</cstring> + </property> + <property stdset="1"> + <name>geometry</name> + <rect> + <x>0</x> + <y>0</y> + <width>218</width> + <height>274</height> + </rect> + </property> + <property stdset="1"> + <name>caption</name> + <string>Network Time</string> + </property> + <property> + <name>layoutMargin</name> + </property> + <property> + <name>layoutSpacing</name> + </property> + <widget> + <class>QTabWidget</class> + <property stdset="1"> + <name>name</name> + <cstring>TabWidgetMain</cstring> + </property> + <property stdset="1"> + <name>geometry</name> + <rect> + <x>10</x> + <y>0</y> + <width>200</width> + <height>260</height> + </rect> + </property> + <property> + <name>layoutMargin</name> + </property> + <property> + <name>layoutSpacing</name> + </property> + <widget> + <class>QWidget</class> + <property stdset="1"> + <name>name</name> + <cstring>tabMain</cstring> + </property> + <attribute> + <name>title</name> + <string>Molweight</string> + </attribute> + <widget> + <class>QFrame</class> + <property stdset="1"> + <name>name</name> + <cstring>FrameSystemTime</cstring> + </property> + <property stdset="1"> + <name>geometry</name> + <rect> + <x>2</x> + <y>2</y> + <width>180</width> + <height>220</height> + </rect> + </property> + <property stdset="1"> + <name>frameShape</name> + <enum>StyledPanel</enum> + </property> + <property stdset="1"> + <name>frameShadow</name> + <enum>Raised</enum> + </property> + <widget> + <class>QLabel</class> + <property stdset="1"> + <name>name</name> + <cstring>TextLabel1_4</cstring> + </property> + <property stdset="1"> + <name>geometry</name> + <rect> + <x>1</x> + <y>1</y> + <width>298</width> + <height>16</height> + </rect> + </property> + <property stdset="1"> + <name>text</name> + <string>Formula:</string> + </property> + </widget> + <widget> + <class>QLayoutWidget</class> + <property stdset="1"> + <name>name</name> + <cstring>Layout7</cstring> + </property> + <property stdset="1"> + <name>geometry</name> + <rect> + <x>0</x> + <y>50</y> + <width>175</width> + <height>30</height> + </rect> + </property> + <hbox> + <property stdset="1"> + <name>margin</name> + <number>0</number> + </property> + <property stdset="1"> + <name>spacing</name> + <number>6</number> + </property> + <widget> + <class>QPushButton</class> + <property stdset="1"> + <name>name</name> + <cstring>calculate</cstring> + </property> + <property stdset="1"> + <name>text</name> + <string>Calculate</string> + </property> + </widget> + <widget> + <class>QPushButton</class> + <property stdset="1"> + <name>name</name> + <cstring>clear_fields</cstring> + </property> + <property stdset="1"> + <name>text</name> + <string>Clear</string> + </property> + </widget> + </hbox> + </widget> + <widget> + <class>QLineEdit</class> + <property stdset="1"> + <name>name</name> + <cstring>formula</cstring> + </property> + <property stdset="1"> + <name>geometry</name> + <rect> + <x>0</x> + <y>20</y> + <width>170</width> + <height>22</height> + </rect> + </property> + </widget> + <widget> + <class>QMultiLineEdit</class> + <property stdset="1"> + <name>name</name> + <cstring>anal_display</cstring> + </property> + <property stdset="1"> + <name>geometry</name> + <rect> + <x>0</x> + <y>130</y> + <width>170</width> + <height>80</height> + </rect> + </property> + </widget> + <widget> + <class>QLineEdit</class> + <property stdset="1"> + <name>name</name> + <cstring>result</cstring> + </property> + <property stdset="1"> + <name>geometry</name> + <rect> + <x>0</x> + <y>100</y> + <width>170</width> + <height>22</height> + </rect> + </property> + </widget> + <widget> + <class>QLabel</class> + <property stdset="1"> + <name>name</name> + <cstring>TextLabel2_4</cstring> + </property> + <property stdset="1"> + <name>geometry</name> + <rect> + <x>1</x> + <y>86</y> + <width>298</width> + <height>16</height> + </rect> + </property> + <property stdset="1"> + <name>text</name> + <string>Result:</string> + </property> + </widget> + </widget> + </widget> + <widget> + <class>QWidget</class> + <property stdset="1"> + <name>name</name> + <cstring>tabNtp</cstring> + </property> + <attribute> + <name>title</name> + <string>Nernst</string> + </attribute> + <grid> + <property stdset="1"> + <name>margin</name> + <number>1</number> + </property> + <property stdset="1"> + <name>spacing</name> + <number>2</number> + </property> + </grid> + </widget> + </widget> +</widget> +</UI> diff --git a/noncore/apps/oxygen/calcdlgui.cpp b/noncore/apps/oxygen/calcdlgui.cpp new file mode 100644 index 0000000..e9b40d3 --- a/dev/null +++ b/noncore/apps/oxygen/calcdlgui.cpp @@ -0,0 +1,55 @@ +/*************************************************************************** + * * + * 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 "oxygen.h" + +#include "calcdlgui.h" +#include "kmolcalc.h" +#include <qlineedit.h> +#include <qmultilineedit.h> +#include <qpushbutton.h> + +calcDlgUI::calcDlgUI() : CalcDlg() +{ + kmolcalc = new KMolCalc; + connect( calculate, SIGNAL( clicked() ), this, SLOT( calc() ) ); + connect( clear_fields, SIGNAL( clicked() ), this, SLOT( clear() ) ); +} + +void calcDlgUI::calc() +{ + QString compound( formula->text() ); + if ( compound.isEmpty() ) { + clear(); + return; + } + QString errors( kmolcalc->readFormula( compound ) ); + QString mw, ea; + double weight = kmolcalc->getWeight(); + if ( errors == "OK" ) { + mw.setNum( weight ); + ea = kmolcalc->getEmpFormula() + " :\n" + kmolcalc->getEA(); + } else { + mw = "???"; + ea = tr( "ERROR: \n" ) + errors + "\n"; + } + result->setText( mw ); + anal_display->setText( ea ); +} + +/** + * * Clear all text entry / result fields. + * */ +void calcDlgUI::clear() +{ + formula->clear(); + result->clear(); + anal_display->clear(); +} + + diff --git a/noncore/apps/oxygen/calcdlgui.h b/noncore/apps/oxygen/calcdlgui.h new file mode 100644 index 0000000..33a1ec1 --- a/dev/null +++ b/noncore/apps/oxygen/calcdlgui.h @@ -0,0 +1,27 @@ + +/*************************************************************************** + * * + * 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 <qstring.h> +#include "calcdlg.h" + +class QVBox; +class KMolCalc; + +class calcDlgUI : public CalcDlg +{ + Q_OBJECT + + public: + calcDlgUI(); + KMolCalc *kmolcalc; + + public slots: + void calc(); + void clear(); +}; diff --git a/noncore/apps/oxygen/kmolcalc.cpp b/noncore/apps/oxygen/kmolcalc.cpp new file mode 100644 index 0000000..7257c4a --- a/dev/null +++ b/noncore/apps/oxygen/kmolcalc.cpp @@ -0,0 +1,235 @@ +/* + * kmolcalc.cpp + * + * Copyright (C) 2000 Tomislav Gountchev <tomi@idiom.com> + * Copyright (C) 2002 Carsten Niehaus <cniehaus@handhelds.org> + */ + +/** + * KMOLCALC is the calculation engine. It knows about a hashtable of user defined atomic + * weights and group definitions ELSTABLE, and the currently processed formula, stored + * as a list of elements and their coefficients, ELEMENTS. + */ + +#include "kmolcalc.h" +#include <qdict.h> +#include <qdir.h> +#include <qfile.h> +#include <iostream.h> + + +/** + * Construct a new calculator object. + */ +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); + QStringList files = "/home/opie/opie/noncore/apps/oxigen/kmolweights"; + mwfile = "/home/opie/opie/noncore/apps/oxigen/kmolweights"; + QFile f(mwfile); + QString* latest_f = &mwfile; + for (uint i=0; i<files.count(); i++) { + if (QFileInfo(QFile(files[i])).lastModified() > QFileInfo(QFile(*latest_f)).lastModified()) { + latest_f = &files[i]; + } + } + QFile lf(*latest_f); + if (f.exists()) readMwfile(f); + if (!f.exists()) { + readMwfile(lf); + writeElstable(); + } else if (QFileInfo(f).lastModified() < QFileInfo(lf).lastModified()) { + // announce + QMessageBox::information + (0, "Warning:", "Found new global Mw file.\nLocal definitions will be updated.", QMessageBox::Ok); + readMwfile(lf); + writeElstable(); + } + +} + + +/** + * Parse a string S and construct the ElementList this->ELEMENTS, representing the + * composition of S. Returns 0 if successful, or an error code (currently -1) if + * parsing failed. + * The elements is S must be valid element or group symbols, as stored in this->ELSTABLE. + * See help files for correct formula syntax. + */ +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; +} + +/** + * Calculate and return the molecular weight of the current chemical formula. + */ +double KMolCalc::getWeight() { + if (weight == -1) weight = elements->getWeight(elstable); + return weight; +} + +/** + * Return the elemental composition of the current formula, as a string of tab-separated + * element - percentage pairs, separated by newlines. + */ +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); +} + +/** + * Return the empirical formula of the current compound as a QString. + */ +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(); +} + +/** + * Save the element definitions file. + */ +void KMolCalc::writeElstable() { + QFile f(mwfile); + if (! f.open(IO_WriteOnly)) return; //ERROR + QTextStream fs (&f); + QString line; + QDictIterator<SubUnit> it(*elstable); + while (it.current()) { + it.current()->writeOut(line); + fs << line << endl; + ++it; + } + f.close(); +} + +/** + * Remove a group or element definition from ELSTABLE. + */ +void KMolCalc::undefineGroup (const QString& name) { + elstable->remove (name); +} + +/** + * Add a new element name - atomic weight record to the ELSTABLE hashtable. Assumes + * NAME has valid syntax. + + */ +void KMolCalc::defineElement (const QString& name, double weight) { + Element* el = new Element(name, weight); + elstable->replace(name, el); +} + +/** + * Add a new group definition to the ELSTABLE. Returns 0 if OK, -1 if parsing FORMULA + * fails. Assumes the syntax of grpname is correct. + */ +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"); +} diff --git a/noncore/apps/oxygen/kmolcalc.h b/noncore/apps/oxygen/kmolcalc.h new file mode 100644 index 0000000..c3e02f3 --- a/dev/null +++ b/noncore/apps/oxygen/kmolcalc.h @@ -0,0 +1,110 @@ +/* + * kmolcalc.h + * + * Copyright (C) 2000 Tomislav Gountchev <tomi@idiom.com> + */ + + +#ifndef KMOLCALC_H +#define KMOLCALC_H + +#ifdef HAVE_CONFIG_H +#include <config.h> +#endif + + +#include "kmolelements.h" +#include <qdict.h> +#include <qlist.h> +#include <qstring.h> +#include <qfile.h> +#include <qfileinfo.h> +#include <qmessagebox.h> +#include <qtextstream.h> + + +/** + * KMOLCALC is the calculation engine. It knows about a hashtable of user defined atomic + * weights and group definitions ELSTABLE, and the currently processed formula, stored + * as a list of elements and their coefficients, ELEMENTS. + */ +class KMolCalc { + +public: + + KMolCalc(); + ~KMolCalc(); + + /** + * Parse a string S and construct the ElementList ELEMENTS, representing the composition + * of S. Returns "OK" if successful, or an error message if parsing failed. + * The elements is S must be valid element or group symbols, as stored in ELSTABLE. + * See help files for correct formula syntax. + */ + QString readFormula(const QString& s); + + /** + * Calculate and return the molecular weight of the current chemical formula. + */ + double getWeight(); + + /** + * Return the elemental composition of the current formula, as a string of tab-separated + * element - percentage pairs, separated by newlines. + */ + QString getEA(); + + + /** + * Return the empirical formula of the current compound as a QString. + */ + QString getEmpFormula(); + + /** + * Add a new element name - atomic weight record to the ELSTABLE hashtable. + * Assumes NAME has valid syntax. + */ + void defineElement(const QString& name, double weight); + + /** + * Add a new group definition to the ELSTABLE. Returns "OK" if OK, error message + * if parsing FORMULA fails. Assumes the syntax of NAME is correct. + */ + QString defineGroup(const QString& name, const QString& formula); + + /** + * Remove a group or element definition from ELSTABLE. + */ + void undefineGroup(const QString& name); + + /** + * Save the element definitions file. + */ + void writeElstable(); + + /** + * Read the element definitions file and construct ELSTABLE. + */ + void readElstable(); + + /** + * The element dictionary. + */ + QDict<SubUnit>* elstable; + + QString mwfile; + + private: + double weight; + + QString readGroup(const QString& s, ElementList* els); + void readMwfile(QFile& f); + ElementList* elements; +}; + +#endif + + + + + diff --git a/noncore/apps/oxygen/kmolelements.cpp b/noncore/apps/oxygen/kmolelements.cpp new file mode 100644 index 0000000..ce8f9c1 --- a/dev/null +++ b/noncore/apps/oxygen/kmolelements.cpp @@ -0,0 +1,238 @@ +/* + * kmolelements.cpp + * + * Copyright (C) 2000 Tomislav Gountchev <tomi@idiom.com> + */ + +// classes that store and manipulate chemical formulas represented as +// lists of elements + +#include <stdio.h> +#include "kmolelements.h" + +/** + * A generic chemical entity. Can be an element or a group. + */ +SubUnit::SubUnit () {} + +SubUnit::~SubUnit () {} + +/** + * Construct a subunit and return a pointer to it. The syntax of LINE is + * the one used in the element definition file. + */ +SubUnit* SubUnit::makeSubUnit(QString line) { + QString name, grpname, weight, coef; + QTextStream str (line, IO_ReadOnly); + str >> name; + if (name != "-group") { // not a group - must be represented as Element + str >> weight >> ws; + return new Element(name, weight.toDouble()); + } + else { + str >> grpname; + ElementList* els = new ElementList(grpname); // group - make an ElementList + while (!str.eof()) { + str >> name >> ws; + str >> coef >> ws; + els->addElement(name, coef.toDouble()); + } + return els; + } +} + +QString SubUnit::getName() const { + return QString("None"); +} + +/** + * Get the molecular weight of THIS, based on the data from ELSTABLE. + */ +double SubUnit::getWeight(QDict<SubUnit>* elstable) const { + return -1; +} + +/** + * A group of elements. + */ +ElementList::ElementList () { + elements = new QList<ElementCoef>; +} + +ElementList::~ElementList () { + delete elements; +} + + +/** + * A group of elements. + */ +ElementList::ElementList (QString name) { + this->name = name; + elements = new QList<ElementCoef>; +} + +/** + * Write THIS to LINE, in a format suitable for the element definition file. + */ +void ElementList::writeOut(QString& line) { + QString coef; + line = "-group " + name; + ElementCoef* current = elements->first(); + while (current != 0) { + line += " " + current->name + " " + coef.setNum(current->coef, 'g', 10); + // precision set to 10 digits + current = elements->next(); + } +} + +/** + * Get the molecular weight of THIS, based on the data from ELSTABLE. + */ +double ElementList::getWeight(QDict<SubUnit>* elstable) const { + double weight = 0; + ElementCoef* current = elements->first(); + while (current != 0) { + SubUnit* e = elstable->find(current->name); + if (e != 0) { + weight += (current->coef) * (e->getWeight(elstable)); + } else return -1; //ERROR + current = elements->next(); + } + return weight; +} + +/** + * Return a string representing the elemental composition of THIS, as + * a tab-separated element - percentage pairs, separated by newlines. + */ +QString ElementList::getEA(QDict<SubUnit>* elstable, double mw) const { + if (mw == 0) mw = getWeight(elstable); + QString ea; + QString temp; + ElementCoef* current = elements->first(); + while (current != 0) { + SubUnit* e = elstable->find(current->name); + if (e != 0) { + double current_percent = 100 * (current->coef) * + (e->getWeight(elstable)) + / mw; + ea += current->name + "\t" + + temp.setNum(current_percent) + "\n"; + } else return QString("ERROR!\n"); //ERROR + current = elements->next(); + } + return ea; +} + +/** + * Return a string representing THIS as an empirical chemical formula. + */ +QString ElementList::getEmpFormula() const { + QString ef; + QString temp; + ElementCoef* current = elements->first(); + while (current != 0) { + ef += current->name + temp.setNum(current->coef); + current = elements->next(); + } + return ef; +} + +/** + * Multiply THIS (i.e. the coefficient of each element) by coef. + */ +void ElementList::multiplyBy(double coef) { + ElementCoef* current = elements->first(); + while (current != 0) { + (current->coef) *= coef; + current = elements->next(); + } +} + +/** + * Add THIS to ELS. THIS is not modified; ELS is. + */ +void ElementList::addTo(ElementList& els, double coef) { + ElementCoef* current = elements->first(); + while (current != 0) { + els.addElement(current->name, (current->coef) * coef); + current = elements->next(); + } +} + +/** + * Add an element to THIS, with a coefficient COEF. If THIS already contains + * an element with the same name, adjust its coefficient only; if not, create + * a new ElementCoef pair and add to THIS. + */ +void ElementList::addElement(const QString& name, double coef) { + ElementCoef* current = elements->first(); + while (current != 0) { + if (current->name == name) { + current->coef += coef; + return; + } + current = elements->next(); + } + elements->append(new ElementCoef(name, coef)); +} + +/** + * True iff THIS contains element named NAME. + */ +bool ElementList::contains(const QString& name) { + ElementCoef* current = elements->first(); + while (current != 0) { + if (current->name == name) + return true; + current = elements->next(); + } + return false; +} + +bool ElementList::isEmpty() { + return elements->isEmpty(); +} + +QString ElementList::getName() const { + return name; +} + +/** + * A chemical element. + */ +Element::Element(const QString& n, double w) + : weight(w), name(n) { } + + +Element::~Element() { +} + + +/** + * Write THIS to LINE, in a format suitable for the element definition file. + */ +void Element::writeOut(QString& line) { + line.setNum(weight); + line = name + " " + line; +} + +double Element::getWeight(QDict<SubUnit>* elstable) const { + return weight; +} + +void Element::addTo(ElementList& els, double coef) { + els.addElement(name, coef); +} + +QString Element::getName() const { + return name; +} + +/** + * An element - coefficient pair. Used to represent elements within an + * element list. + */ +ElementCoef::ElementCoef(const QString& n, double c) : name(n), coef(c) {} + diff --git a/noncore/apps/oxygen/kmolelements.h b/noncore/apps/oxygen/kmolelements.h new file mode 100644 index 0000000..06d1469 --- a/dev/null +++ b/noncore/apps/oxygen/kmolelements.h @@ -0,0 +1,161 @@ +/* + * kmolelements.h + * + * Copyright (C) 2000 Tomislav Gountchev <tomi@idiom.com> + */ + +// classes that store and manipulate chemical formulas represented as +// lists of elements + +#ifndef KMOLELEMENTS_H +#define KMOLELEMENTS_H + + +#ifdef HAVE_CONFIG_H +#include <config.h> +#endif + + +#include <qlist.h> +#include <qdict.h> +#include <qstring.h> +#include <qtextstream.h> + +class ElementCoef; +class ElementList; + +/** + * A generic chemical entity. Can be an element or a group. + */ +class SubUnit { + public: + + SubUnit(); + + virtual ~SubUnit(); + + /** + * Construct a subunit and return a pointer to it. The syntax of LINE is + * the one used in the element definition file. + */ + static SubUnit* makeSubUnit(QString line); + + /** + * Get the molecular weight of THIS, based on the data from ELSTABLE. + */ + virtual double getWeight(QDict<SubUnit>* elstable) const; + + /** + * Add THIS to ELS. + */ + virtual void addTo(ElementList& els, double coef) = 0; + + virtual QString getName() const; + + /** + * Write THIS to LINE, in the format used in the definition file. + */ + virtual void writeOut(QString& line) = 0; +}; + + +/** + * A group of elements. + */ +class ElementList : public SubUnit { + public: + ElementList (); + ElementList (QString name); + virtual ~ElementList(); + double getWeight(QDict<SubUnit>* elstable) const; + + /** + * Return a string representing the elemental composition of THIS, as + * a tab-separated element - percentage pairs, separated by newlines. + */ + QString getEA(QDict<SubUnit>* elstable, double mw = 0) const; + + /** + * Return a string representing THIS as an empirical chemical formula. + */ + QString getEmpFormula() const; + + /** + * Multiply THIS (i.e. the coefficient of each element) by coef. + */ + void multiplyBy(double coef); + + /** + * Add THIS to ELS. THIS is not modified; ELS is. + */ + void addTo(ElementList& els, double coef); + + /** + * Add an element to THIS, with a coefficient COEF. + */ + void addElement(const QString& name, double coef); + + /** + * True iff THIS contains element named NAME. + */ + bool contains(const QString& name); + + + bool isEmpty(); + + /** + * The name of THIS, as a chemical group. + */ + QString getName() const; + + /** + * Write THIS to LINE, in a format suitable for the element definition file. + */ + void writeOut(QString& line); + + private: + QString name; + QList<ElementCoef>* elements; +}; + +/** + * A chemical element. + */ +class Element : public SubUnit { + public: + Element(const QString& name, double weight); + virtual ~Element(); + double getWeight(QDict<SubUnit>* elstable) const; + + /** + * Add THIS to ELS, with a coefficient COEF. + */ + void addTo(ElementList& els, double coef); + + QString getName() const; + + void writeOut(QString& line); + + private: + double weight; + QString name; +}; + + +/** + * An element - coefficient pair. Used to represent elements within an + * element list. + */ +class ElementCoef { + friend class ElementList; + public: + ElementCoef(const QString& name, double coef = 1.0); + private: + QString name; + double coef; +}; + + +#endif + + diff --git a/noncore/apps/oxygen/kmolweights b/noncore/apps/oxygen/kmolweights new file mode 100644 index 0000000..82cbca0 --- a/dev/null +++ b/noncore/apps/oxygen/kmolweights @@ -0,0 +1,107 @@ +H 1.00794 +He 4.002602 +Li 6.941 +Be 9.012182 +B 10.811 +C 12.011 +N 14.00674 +O 15.9994 +F 18.9984032 +Ne 20.1797 +Na 22.989768 +Mg 24.3050 +Al 26.981539 +Si 28.0855 +P 30.973762 +S 32.066 +Cl 35.4527 +Ar 39.948 +K 39.0983 +Ca 40.078 +Sc 44.955910 +Ti 47.88 +V 50.9415 +Cr 51.9961 +Mn 54.93805 +Fe 55.847 +Co 58.93320 +Ni 58.6934 +Cu 63.546 +Zn 65.39 +Ga 69.723 +Ge 72.61 +As 74.92159 +Se 78.96 +Br 79.904 +Kr 83.80 +Rb 85.4678 +Sr 87.62 +Y 88.90585 +Zr 91.224 +Nb 92.90638 +Mo 95.94 +Tc 98.9063 +Ru 101.07 +Rh 102.90550 +Pd 106.42 +Ag 107.8682 +Cd 112.411 +In 114.82 +Sn 118.710 +Sb 121.757 +Te 127.60 +I 126.90447 +Xe 131.29 +Cs 132.90543 +Ba 137.327 +La 138.9055 +Ce 140.115 +Pr 140.90765 +Nd 144.24 +Pm 146.9151 +Sm 150.36 +Eu 151.965 +Gd 157.25 +Tb 158.92534 +Dy 162.50 +Ho 164.93032 +Er 167.26 +Tm 168.93421 +Yb 173.04 +Lu 174.967 +Hf 178.49 +Ta 180.9479 +W 183.85 +Re 186.207 +Os 190.2 +Ir 192.22 +Pt 195.08 +Au 196.96654 +Hg 200.59 +Tl 204.3833 +Pb 207.2 +Bi 208.98037 +Po 208.9824 +At 209.9871 +Rn 222.0176 +Fr 223.0197 +Ra 226.0254 +Ac 227.0278 +Th 232.0381 +Pa 231.03588 +U 238.0289 +Np 237.0482 +Pu 244.0642 +Am 243.0614 +Cm 247.0703 +Bk 247.0703 +Cf 251.0796 +Es 252.0829 +Fm 257.0951 +Md 258.0986 +No 259.1009 +Lr 260.1053 +Unq 261.1087 +Unp 262.1138 +Unh 263.1182 +Uns 262.1229 diff --git a/noncore/apps/oxygen/main.cpp b/noncore/apps/oxygen/main.cpp new file mode 100644 index 0000000..328b61f --- a/dev/null +++ b/noncore/apps/oxygen/main.cpp @@ -0,0 +1,21 @@ +/*************************************************************************** + * * + * 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 <qpe/qpeapplication.h> +#include "oxygen.h" + +int main(int argc, char **argv) +{ + QPEApplication app(argc, argv); + Oxygen *oxi = new Oxygen(); + app.setMainWidget(oxi); + oxi->showMaximized(); + return app.exec(); +} diff --git a/noncore/apps/oxygen/opie-oxygen.control b/noncore/apps/oxygen/opie-oxygen.control new file mode 100644 index 0000000..4f84158 --- a/dev/null +++ b/noncore/apps/oxygen/opie-oxygen.control @@ -0,0 +1,9 @@ +Files: bin/oxygen apps/Applications/oxygencheckbook.desktop pics/oxygen/oxygen.png +Priority: optional +Section: applications +Maintainer: Carsten Niehaus <cniehaus@handhelds.org> +Architecture: arm +Version: $QPE_VERSION-$SUB_VERSION +Depends: opie-base ($QPE_VERSION) +Description: Periodic System of the Elements + The chemistry application for the Opie-environment diff --git a/noncore/apps/oxygen/oxygen.cpp b/noncore/apps/oxygen/oxygen.cpp new file mode 100644 index 0000000..81897e9 --- a/dev/null +++ b/noncore/apps/oxygen/oxygen.cpp @@ -0,0 +1,53 @@ +/*************************************************************************** + * * + * 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 "oxygen.h" + +#include <qmenubar.h> +#include <qstatusbar.h> +#include <qpopupmenu.h> +#include <qlabel.h> +#include <qapplication.h> +#include <qpushbutton.h> +#include <qfile.h> +#include <qdir.h> +#include <qvbox.h> +#include "calcdlg.h" +#include "calcdlgui.h" + +Oxygen::Oxygen() + : QMainWindow() +{ + this->setCaption( "Oxygen" ); + vbox = new QVBox( this ); + QPushButton *setButton = new QPushButton( "Settings", vbox ); + connect ( setButton, SIGNAL( clicked() ), this, SLOT( slotSettings() ) ); + QPushButton *calcButton = new QPushButton( "Calculations", vbox ); + connect ( calcButton, SIGNAL( clicked() ), this, SLOT( slotCalculations() ) ); + QPushButton *pseButton = new QPushButton( "PSE", vbox ); + connect ( pseButton, SIGNAL( clicked() ), this, SLOT( slotPSE() ) ); + + setCentralWidget( vbox ); +} + + +void Oxygen::close() +{ + QApplication::exit(); +} + +//SLOTS + +void Oxygen::slotCalculations(){ + calcDlgUI *CalcDlgUI = new calcDlgUI(); + CalcDlgUI->show(); +}; + +void Oxygen::slotSettings(){ }; +void Oxygen::slotPSE(){ }; + diff --git a/noncore/apps/oxygen/oxygen.h b/noncore/apps/oxygen/oxygen.h new file mode 100644 index 0000000..1e923ee --- a/dev/null +++ b/noncore/apps/oxygen/oxygen.h @@ -0,0 +1,22 @@ + +#include <qpe/resource.h> +#include <qmainwindow.h> +#include <qtoolbar.h> +#include <qstring.h> +#include <qpopupmenu.h> + +class QVBox; + +class Oxygen : public QMainWindow +{ + Q_OBJECT + + public: + Oxygen(); + QVBox *vbox; + private slots: + void slotCalculations(); + void slotSettings(); + void slotPSE(); + void close(); +}; diff --git a/noncore/apps/oxygen/oxygen.pro b/noncore/apps/oxygen/oxygen.pro new file mode 100644 index 0000000..c5448e7 --- a/dev/null +++ b/noncore/apps/oxygen/oxygen.pro @@ -0,0 +1,20 @@ +TEMPLATE = app +CONFIG = qt warn_on release +HEADERS = oxygen.h \ + kmolcalc.h \ + kmolelements.h \ + calcdlgui.h + +SOURCES = main.cpp \ + oxygen.cpp \ + kmolcalc.cpp \ + calcdlgui.cpp \ + kmolelements.cpp +INCLUDEPATH += $(OPIEDIR)/include +DEPENDPATH += $(OPIEDIR)/include +LIBS += -lqpe +INTERFACES = calcdlg.ui +TARGET = oxygen +DESTDIR = $(OPIEDIR)/bin + +TRANSLATIONS = ../../../i18n/de/oxygen.ts |