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-rw-r--r--noncore/apps/oxygen/calcdlg.ui203
-rw-r--r--noncore/apps/oxygen/calcdlgui.cpp2
-rw-r--r--noncore/apps/oxygen/kmolcalc.cpp40
-rw-r--r--noncore/apps/oxygen/kmolcalc.h5
4 files changed, 99 insertions, 151 deletions
diff --git a/noncore/apps/oxygen/calcdlg.ui b/noncore/apps/oxygen/calcdlg.ui
index e0b19f9..5b0c53e 100644
--- a/noncore/apps/oxygen/calcdlg.ui
+++ b/noncore/apps/oxygen/calcdlg.ui
@@ -1,243 +1,230 @@
<!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>
+ <width>275</width>
+ <height>357</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>
+ <x>0</x>
<y>0</y>
- <width>200</width>
- <height>260</height>
+ <width>270</width>
+ <height>350</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>
+ <x>0</x>
+ <y>0</y>
+ <width>260</width>
+ <height>320</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>
+ <y>0</y>
+ <width>260</width>
+ <height>320</height>
</rect>
</property>
- <hbox>
+ <vbox>
<property stdset="1">
<name>margin</name>
<number>0</number>
</property>
<property stdset="1">
<name>spacing</name>
<number>6</number>
</property>
<widget>
- <class>QPushButton</class>
+ <class>QLabel</class>
<property stdset="1">
<name>name</name>
- <cstring>calculate</cstring>
+ <cstring>TextLabel1_4</cstring>
</property>
<property stdset="1">
<name>text</name>
- <string>Calculate</string>
+ <string>Formula:</string>
+ </property>
+ </widget>
+ <widget>
+ <class>QLineEdit</class>
+ <property stdset="1">
+ <name>name</name>
+ <cstring>formula</cstring>
+ </property>
+ </widget>
+ <widget>
+ <class>QLayoutWidget</class>
+ <property stdset="1">
+ <name>name</name>
+ <cstring>Layout7</cstring>
</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>QPushButton</class>
+ <class>QLabel</class>
<property stdset="1">
<name>name</name>
- <cstring>clear_fields</cstring>
+ <cstring>TextLabel2_4</cstring>
</property>
<property stdset="1">
<name>text</name>
- <string>Clear</string>
+ <string>Result:</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>
+ <class>QLineEdit</class>
+ <property stdset="1">
+ <name>name</name>
+ <cstring>result</cstring>
+ </property>
+ </widget>
+ <widget>
+ <class>QLabel</class>
+ <property stdset="1">
+ <name>name</name>
+ <cstring>TextLabel1</cstring>
+ </property>
+ <property stdset="1">
+ <name>text</name>
+ <string>Elemental composition (%):</string>
+ </property>
+ </widget>
+ <widget>
+ <class>QMultiLineEdit</class>
+ <property stdset="1">
+ <name>name</name>
+ <cstring>anal_display</cstring>
+ </property>
+ <property stdset="1">
+ <name>readOnly</name>
+ <bool>true</bool>
+ </property>
+ </widget>
+ </vbox>
</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
index e9b40d3..e40e2c7 100644
--- a/noncore/apps/oxygen/calcdlgui.cpp
+++ b/noncore/apps/oxygen/calcdlgui.cpp
@@ -1,55 +1,57 @@
/***************************************************************************
* *
* 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()
{
+ this->showMaximized();
kmolcalc = new KMolCalc;
connect( calculate, SIGNAL( clicked() ), this, SLOT( calc() ) );
connect( clear_fields, SIGNAL( clicked() ), this, SLOT( clear() ) );
+ result->setReadOnly( true );
}
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/kmolcalc.cpp b/noncore/apps/oxygen/kmolcalc.cpp
index 7257c4a..0ba52da 100644
--- a/noncore/apps/oxygen/kmolcalc.cpp
+++ b/noncore/apps/oxygen/kmolcalc.cpp
@@ -1,235 +1,199 @@
/*
* kmolcalc.cpp
*
- * Copyright (C) 2000 Tomislav Gountchev <tomi@idiom.com>
+ * Copyright (C) 2000,2001 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";
+ mwfile = "/home/opie/opie/noncore/apps/oxygen/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
index c3e02f3..c589133 100644
--- a/noncore/apps/oxygen/kmolcalc.h
+++ b/noncore/apps/oxygen/kmolcalc.h
@@ -1,110 +1,105 @@
/*
* 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