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authorcniehaus <cniehaus>2002-09-16 10:45:04 (UTC)
committer cniehaus <cniehaus>2002-09-16 10:45:04 (UTC)
commitd5d64f7617836096a4e9de81997ada7b6f220b47 (patch) (unidiff)
treeb0ad367ecd4327d8a95b22e725ec4e5b14efa230
parent1286c243028874523eb2805a0d07ae478537a20c (diff)
downloadopie-d5d64f7617836096a4e9de81997ada7b6f220b47.zip
opie-d5d64f7617836096a4e9de81997ada7b6f220b47.tar.gz
opie-d5d64f7617836096a4e9de81997ada7b6f220b47.tar.bz2
yes, there is still a lot missing and it won't work for anyone due to
a hardcoded path but at least in theorie (if you copy kmolweights to the correct position) it will work now. more to come this evening or so.
Diffstat (more/less context) (ignore whitespace changes)
-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 @@
1<!DOCTYPE UI><UI> 1<!DOCTYPE UI><UI>
2<class>CalcDlg</class> 2<class>CalcDlg</class>
3<widget> 3<widget>
4 <class>QWidget</class> 4 <class>QWidget</class>
5 <property stdset="1"> 5 <property stdset="1">
6 <name>name</name> 6 <name>name</name>
7 <cstring>CalcDlg</cstring> 7 <cstring>CalcDlg</cstring>
8 </property> 8 </property>
9 <property stdset="1"> 9 <property stdset="1">
10 <name>geometry</name> 10 <name>geometry</name>
11 <rect> 11 <rect>
12 <x>0</x> 12 <x>0</x>
13 <y>0</y> 13 <y>0</y>
14 <width>218</width> 14 <width>275</width>
15 <height>274</height> 15 <height>357</height>
16 </rect> 16 </rect>
17 </property> 17 </property>
18 <property stdset="1"> 18 <property stdset="1">
19 <name>caption</name> 19 <name>caption</name>
20 <string>Network Time</string> 20 <string>Network Time</string>
21 </property> 21 </property>
22 <property> 22 <property>
23 <name>layoutMargin</name> 23 <name>layoutMargin</name>
24 </property> 24 </property>
25 <property> 25 <property>
26 <name>layoutSpacing</name> 26 <name>layoutSpacing</name>
27 </property> 27 </property>
28 <widget> 28 <widget>
29 <class>QTabWidget</class> 29 <class>QTabWidget</class>
30 <property stdset="1"> 30 <property stdset="1">
31 <name>name</name> 31 <name>name</name>
32 <cstring>TabWidgetMain</cstring> 32 <cstring>TabWidgetMain</cstring>
33 </property> 33 </property>
34 <property stdset="1"> 34 <property stdset="1">
35 <name>geometry</name> 35 <name>geometry</name>
36 <rect> 36 <rect>
37 <x>10</x> 37 <x>0</x>
38 <y>0</y> 38 <y>0</y>
39 <width>200</width> 39 <width>270</width>
40 <height>260</height> 40 <height>350</height>
41 </rect> 41 </rect>
42 </property> 42 </property>
43 <property> 43 <property>
44 <name>layoutMargin</name> 44 <name>layoutMargin</name>
45 </property> 45 </property>
46 <property> 46 <property>
47 <name>layoutSpacing</name> 47 <name>layoutSpacing</name>
48 </property> 48 </property>
49 <widget> 49 <widget>
50 <class>QWidget</class> 50 <class>QWidget</class>
51 <property stdset="1"> 51 <property stdset="1">
52 <name>name</name> 52 <name>name</name>
53 <cstring>tabMain</cstring> 53 <cstring>tabMain</cstring>
54 </property> 54 </property>
55 <attribute> 55 <attribute>
56 <name>title</name> 56 <name>title</name>
57 <string>Molweight</string> 57 <string>Molweight</string>
58 </attribute> 58 </attribute>
59 <widget> 59 <widget>
60 <class>QFrame</class> 60 <class>QFrame</class>
61 <property stdset="1"> 61 <property stdset="1">
62 <name>name</name> 62 <name>name</name>
63 <cstring>FrameSystemTime</cstring> 63 <cstring>FrameSystemTime</cstring>
64 </property> 64 </property>
65 <property stdset="1"> 65 <property stdset="1">
66 <name>geometry</name> 66 <name>geometry</name>
67 <rect> 67 <rect>
68 <x>2</x> 68 <x>0</x>
69 <y>2</y> 69 <y>0</y>
70 <width>180</width> 70 <width>260</width>
71 <height>220</height> 71 <height>320</height>
72 </rect> 72 </rect>
73 </property> 73 </property>
74 <property stdset="1"> 74 <property stdset="1">
75 <name>frameShape</name> 75 <name>frameShape</name>
76 <enum>StyledPanel</enum> 76 <enum>StyledPanel</enum>
77 </property> 77 </property>
78 <property stdset="1"> 78 <property stdset="1">
79 <name>frameShadow</name> 79 <name>frameShadow</name>
80 <enum>Raised</enum> 80 <enum>Raised</enum>
81 </property> 81 </property>
82 <widget> 82 <widget>
83 <class>QLabel</class>
84 <property stdset="1">
85 <name>name</name>
86 <cstring>TextLabel1_4</cstring>
87 </property>
88 <property stdset="1">
89 <name>geometry</name>
90 <rect>
91 <x>1</x>
92 <y>1</y>
93 <width>298</width>
94 <height>16</height>
95 </rect>
96 </property>
97 <property stdset="1">
98 <name>text</name>
99 <string>Formula:</string>
100 </property>
101 </widget>
102 <widget>
103 <class>QLayoutWidget</class> 83 <class>QLayoutWidget</class>
104 <property stdset="1"> 84 <property stdset="1">
105 <name>name</name> 85 <name>name</name>
106 <cstring>Layout7</cstring> 86 <cstring>Layout7</cstring>
107 </property> 87 </property>
108 <property stdset="1"> 88 <property stdset="1">
109 <name>geometry</name> 89 <name>geometry</name>
110 <rect> 90 <rect>
111 <x>0</x> 91 <x>0</x>
112 <y>50</y> 92 <y>0</y>
113 <width>175</width> 93 <width>260</width>
114 <height>30</height> 94 <height>320</height>
115 </rect> 95 </rect>
116 </property> 96 </property>
117 <hbox> 97 <vbox>
118 <property stdset="1"> 98 <property stdset="1">
119 <name>margin</name> 99 <name>margin</name>
120 <number>0</number> 100 <number>0</number>
121 </property> 101 </property>
122 <property stdset="1"> 102 <property stdset="1">
123 <name>spacing</name> 103 <name>spacing</name>
124 <number>6</number> 104 <number>6</number>
125 </property> 105 </property>
126 <widget> 106 <widget>
127 <class>QPushButton</class> 107 <class>QLabel</class>
128 <property stdset="1"> 108 <property stdset="1">
129 <name>name</name> 109 <name>name</name>
130 <cstring>calculate</cstring> 110 <cstring>TextLabel1_4</cstring>
131 </property> 111 </property>
132 <property stdset="1"> 112 <property stdset="1">
133 <name>text</name> 113 <name>text</name>
134 <string>Calculate</string> 114 <string>Formula:</string>
115 </property>
116 </widget>
117 <widget>
118 <class>QLineEdit</class>
119 <property stdset="1">
120 <name>name</name>
121 <cstring>formula</cstring>
122 </property>
123 </widget>
124 <widget>
125 <class>QLayoutWidget</class>
126 <property stdset="1">
127 <name>name</name>
128 <cstring>Layout7</cstring>
135 </property> 129 </property>
130 <hbox>
131 <property stdset="1">
132 <name>margin</name>
133 <number>0</number>
134 </property>
135 <property stdset="1">
136 <name>spacing</name>
137 <number>6</number>
138 </property>
139 <widget>
140 <class>QPushButton</class>
141 <property stdset="1">
142 <name>name</name>
143 <cstring>calculate</cstring>
144 </property>
145 <property stdset="1">
146 <name>text</name>
147 <string>Calculate</string>
148 </property>
149 </widget>
150 <widget>
151 <class>QPushButton</class>
152 <property stdset="1">
153 <name>name</name>
154 <cstring>clear_fields</cstring>
155 </property>
156 <property stdset="1">
157 <name>text</name>
158 <string>Clear</string>
159 </property>
160 </widget>
161 </hbox>
136 </widget> 162 </widget>
137 <widget> 163 <widget>
138 <class>QPushButton</class> 164 <class>QLabel</class>
139 <property stdset="1"> 165 <property stdset="1">
140 <name>name</name> 166 <name>name</name>
141 <cstring>clear_fields</cstring> 167 <cstring>TextLabel2_4</cstring>
142 </property> 168 </property>
143 <property stdset="1"> 169 <property stdset="1">
144 <name>text</name> 170 <name>text</name>
145 <string>Clear</string> 171 <string>Result:</string>
146 </property> 172 </property>
147 </widget> 173 </widget>
148 </hbox> 174 <widget>
149 </widget> 175 <class>QLineEdit</class>
150 <widget> 176 <property stdset="1">
151 <class>QLineEdit</class> 177 <name>name</name>
152 <property stdset="1"> 178 <cstring>result</cstring>
153 <name>name</name> 179 </property>
154 <cstring>formula</cstring> 180 </widget>
155 </property> 181 <widget>
156 <property stdset="1"> 182 <class>QLabel</class>
157 <name>geometry</name> 183 <property stdset="1">
158 <rect> 184 <name>name</name>
159 <x>0</x> 185 <cstring>TextLabel1</cstring>
160 <y>20</y> 186 </property>
161 <width>170</width> 187 <property stdset="1">
162 <height>22</height> 188 <name>text</name>
163 </rect> 189 <string>Elemental composition (%):</string>
164 </property> 190 </property>
165 </widget> 191 </widget>
166 <widget> 192 <widget>
167 <class>QMultiLineEdit</class> 193 <class>QMultiLineEdit</class>
168 <property stdset="1"> 194 <property stdset="1">
169 <name>name</name> 195 <name>name</name>
170 <cstring>anal_display</cstring> 196 <cstring>anal_display</cstring>
171 </property> 197 </property>
172 <property stdset="1"> 198 <property stdset="1">
173 <name>geometry</name> 199 <name>readOnly</name>
174 <rect> 200 <bool>true</bool>
175 <x>0</x> 201 </property>
176 <y>130</y> 202 </widget>
177 <width>170</width> 203 </vbox>
178 <height>80</height>
179 </rect>
180 </property>
181 </widget>
182 <widget>
183 <class>QLineEdit</class>
184 <property stdset="1">
185 <name>name</name>
186 <cstring>result</cstring>
187 </property>
188 <property stdset="1">
189 <name>geometry</name>
190 <rect>
191 <x>0</x>
192 <y>100</y>
193 <width>170</width>
194 <height>22</height>
195 </rect>
196 </property>
197 </widget>
198 <widget>
199 <class>QLabel</class>
200 <property stdset="1">
201 <name>name</name>
202 <cstring>TextLabel2_4</cstring>
203 </property>
204 <property stdset="1">
205 <name>geometry</name>
206 <rect>
207 <x>1</x>
208 <y>86</y>
209 <width>298</width>
210 <height>16</height>
211 </rect>
212 </property>
213 <property stdset="1">
214 <name>text</name>
215 <string>Result:</string>
216 </property>
217 </widget> 204 </widget>
218 </widget> 205 </widget>
219 </widget> 206 </widget>
220 <widget> 207 <widget>
221 <class>QWidget</class> 208 <class>QWidget</class>
222 <property stdset="1"> 209 <property stdset="1">
223 <name>name</name> 210 <name>name</name>
224 <cstring>tabNtp</cstring> 211 <cstring>tabNtp</cstring>
225 </property> 212 </property>
226 <attribute> 213 <attribute>
227 <name>title</name> 214 <name>title</name>
228 <string>Nernst</string> 215 <string>Nernst</string>
229 </attribute> 216 </attribute>
230 <grid> 217 <grid>
231 <property stdset="1"> 218 <property stdset="1">
232 <name>margin</name> 219 <name>margin</name>
233 <number>1</number> 220 <number>1</number>
234 </property> 221 </property>
235 <property stdset="1"> 222 <property stdset="1">
236 <name>spacing</name> 223 <name>spacing</name>
237 <number>2</number> 224 <number>2</number>
238 </property> 225 </property>
239 </grid> 226 </grid>
240 </widget> 227 </widget>
241 </widget> 228 </widget>
242</widget> 229</widget>
243</UI> 230</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 @@
1/*************************************************************************** 1/***************************************************************************
2 * * 2 * *
3 * This program is free software; you can redistribute it and/or modify * 3 * This program is free software; you can redistribute it and/or modify *
4 * it under the terms of the GNU General Public License as published by * 4 * it under the terms of the GNU General Public License as published by *
5 * the Free Software Foundation; either version 2 of the License, or * 5 * the Free Software Foundation; either version 2 of the License, or *
6 * ( at your option ) any later version. * 6 * ( at your option ) any later version. *
7 * * 7 * *
8 **************************************************************************/ 8 **************************************************************************/
9#include "oxygen.h" 9#include "oxygen.h"
10 10
11#include "calcdlgui.h" 11#include "calcdlgui.h"
12#include "kmolcalc.h" 12#include "kmolcalc.h"
13#include <qlineedit.h> 13#include <qlineedit.h>
14#include <qmultilineedit.h> 14#include <qmultilineedit.h>
15#include <qpushbutton.h> 15#include <qpushbutton.h>
16 16
17calcDlgUI::calcDlgUI() : CalcDlg() 17calcDlgUI::calcDlgUI() : CalcDlg()
18{ 18{
19 this->showMaximized();
19 kmolcalc = new KMolCalc; 20 kmolcalc = new KMolCalc;
20 connect( calculate, SIGNAL( clicked() ), this, SLOT( calc() ) ); 21 connect( calculate, SIGNAL( clicked() ), this, SLOT( calc() ) );
21 connect( clear_fields, SIGNAL( clicked() ), this, SLOT( clear() ) ); 22 connect( clear_fields, SIGNAL( clicked() ), this, SLOT( clear() ) );
23 result->setReadOnly( true );
22} 24}
23 25
24void calcDlgUI::calc() 26void calcDlgUI::calc()
25{ 27{
26 QString compound( formula->text() ); 28 QString compound( formula->text() );
27 if ( compound.isEmpty() ) { 29 if ( compound.isEmpty() ) {
28 clear(); 30 clear();
29 return; 31 return;
30 } 32 }
31 QString errors( kmolcalc->readFormula( compound ) ); 33 QString errors( kmolcalc->readFormula( compound ) );
32 QString mw, ea; 34 QString mw, ea;
33 double weight = kmolcalc->getWeight(); 35 double weight = kmolcalc->getWeight();
34 if ( errors == "OK" ) { 36 if ( errors == "OK" ) {
35 mw.setNum( weight ); 37 mw.setNum( weight );
36 ea = kmolcalc->getEmpFormula() + " :\n" + kmolcalc->getEA(); 38 ea = kmolcalc->getEmpFormula() + " :\n" + kmolcalc->getEA();
37 } else { 39 } else {
38 mw = "???"; 40 mw = "???";
39 ea = tr( "ERROR: \n" ) + errors + "\n"; 41 ea = tr( "ERROR: \n" ) + errors + "\n";
40 } 42 }
41 result->setText( mw ); 43 result->setText( mw );
42 anal_display->setText( ea ); 44 anal_display->setText( ea );
43} 45}
44 46
45/** 47/**
46 * * Clear all text entry / result fields. 48 * * Clear all text entry / result fields.
47 * */ 49 * */
48void calcDlgUI::clear() 50void calcDlgUI::clear()
49{ 51{
50 formula->clear(); 52 formula->clear();
51 result->clear(); 53 result->clear();
52 anal_display->clear(); 54 anal_display->clear();
53} 55}
54 56
55 57
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
@@ -1,108 +1,89 @@
1/* 1/*
2 * kmolcalc.cpp 2 * kmolcalc.cpp
3 * 3 *
4 * Copyright (C) 2000 Tomislav Gountchev <tomi@idiom.com> 4 * Copyright (C) 2000,2001 Tomislav Gountchev <tomi@idiom.com>
5 * Copyright (C) 2002 Carsten Niehaus <cniehaus@handhelds.org> 5 * Copyright (C) 2002 Carsten Niehaus <cniehaus@handhelds.org>
6 */ 6 */
7 7
8/** 8/**
9 * KMOLCALC is the calculation engine. It knows about a hashtable of user defined atomic 9 * KMOLCALC is the calculation engine. It knows about a hashtable of user defined atomic
10 * weights and group definitions ELSTABLE, and the currently processed formula, stored 10 * weights and group definitions ELSTABLE, and the currently processed formula, stored
11 * as a list of elements and their coefficients, ELEMENTS. 11 * as a list of elements and their coefficients, ELEMENTS.
12 */ 12 */
13 13
14#include "kmolcalc.h" 14#include "kmolcalc.h"
15#include <qdict.h> 15#include <qdict.h>
16#include <qdir.h> 16#include <qdir.h>
17#include <qfile.h> 17#include <qfile.h>
18#include <iostream.h> 18#include <iostream.h>
19 19
20 20
21/** 21/**
22 * Construct a new calculator object. 22 * Construct a new calculator object.
23 */ 23 */
24KMolCalc::KMolCalc() { 24KMolCalc::KMolCalc() {
25 elements = new ElementList; 25 elements = new ElementList;
26 elstable = NULL; 26 elstable = NULL;
27 readElstable(); 27 readElstable();
28} 28}
29 29
30KMolCalc::~KMolCalc() { 30KMolCalc::~KMolCalc() {
31 delete elements; 31 delete elements;
32} 32}
33 33
34void KMolCalc::readElstable() { 34void KMolCalc::readElstable() {
35 weight = -1; // not calculated yet 35 weight = -1; // not calculated yet
36 if (elstable) delete elstable; 36 if (elstable) delete elstable;
37 elstable = new QDict<SubUnit> (197, TRUE); 37 elstable = new QDict<SubUnit> (197, TRUE);
38 elstable->setAutoDelete(TRUE); 38 elstable->setAutoDelete(TRUE);
39 QStringList files = "/home/opie/opie/noncore/apps/oxigen/kmolweights"; 39 mwfile = "/home/opie/opie/noncore/apps/oxygen/kmolweights";
40 mwfile = "/home/opie/opie/noncore/apps/oxigen/kmolweights";
41 QFile f(mwfile); 40 QFile f(mwfile);
42 QString* latest_f = &mwfile;
43 for (uint i=0; i<files.count(); i++) {
44 if (QFileInfo(QFile(files[i])).lastModified() > QFileInfo(QFile(*latest_f)).lastModified()) {
45 latest_f = &files[i];
46 }
47 }
48 QFile lf(*latest_f);
49 if (f.exists()) readMwfile(f); 41 if (f.exists()) readMwfile(f);
50 if (!f.exists()) {
51 readMwfile(lf);
52 writeElstable();
53 } else if (QFileInfo(f).lastModified() < QFileInfo(lf).lastModified()) {
54 // announce
55 QMessageBox::information
56 (0, "Warning:", "Found new global Mw file.\nLocal definitions will be updated.", QMessageBox::Ok);
57 readMwfile(lf);
58 writeElstable();
59 }
60
61} 42}
62 43
63 44
64/** 45/**
65 * Parse a string S and construct the ElementList this->ELEMENTS, representing the 46 * Parse a string S and construct the ElementList this->ELEMENTS, representing the
66 * composition of S. Returns 0 if successful, or an error code (currently -1) if 47 * composition of S. Returns 0 if successful, or an error code (currently -1) if
67 * parsing failed. 48 * parsing failed.
68 * The elements is S must be valid element or group symbols, as stored in this->ELSTABLE. 49 * The elements is S must be valid element or group symbols, as stored in this->ELSTABLE.
69 * See help files for correct formula syntax. 50 * See help files for correct formula syntax.
70 */ 51 */
71QString KMolCalc::readFormula(const QString& s) { 52QString KMolCalc::readFormula(const QString& s) {
72 weight = -1; 53 weight = -1;
73 if (elements) delete elements; 54 if (elements) delete elements;
74 elements = new ElementList; 55 elements = new ElementList;
75 return KMolCalc::readGroup(s, elements); 56 return KMolCalc::readGroup(s, elements);
76} 57}
77 58
78// read a formula group recursively. Called by readFormula. 59// read a formula group recursively. Called by readFormula.
79QString KMolCalc::readGroup(const QString& s, ElementList* els) { 60QString KMolCalc::readGroup(const QString& s, ElementList* els) {
80 if (s.isEmpty()) return QString ("Enter a formula."); //ERROR 61 if (s.isEmpty()) return QString ("Enter a formula."); //ERROR
81 int sl = s.length(); 62 int sl = s.length();
82 int i = 0; 63 int i = 0;
83 QString errors ("OK"); 64 QString errors ("OK");
84 bool ok = TRUE; 65 bool ok = TRUE;
85 while (i < sl && ((s[i] <= '9' && s[i] >= '0') || s[i] == '.')) i++; 66 while (i < sl && ((s[i] <= '9' && s[i] >= '0') || s[i] == '.')) i++;
86 double prefix = (i == 0 ? 1 : s.left(i).toDouble(&ok)); 67 double prefix = (i == 0 ? 1 : s.left(i).toDouble(&ok));
87 if (! ok || i == sl || prefix == 0) return QString ("Bad formula."); // ERROR 68 if (! ok || i == sl || prefix == 0) return QString ("Bad formula."); // ERROR
88 ElementList* elstemp = new ElementList; 69 ElementList* elstemp = new ElementList;
89 while (i < sl) { 70 while (i < sl) {
90 int j = i; 71 int j = i;
91 if (s[i] == '(') { 72 if (s[i] == '(') {
92 ElementList* inner = new ElementList; 73 ElementList* inner = new ElementList;
93 int level = 1; // count levels of nested ( ). 74 int level = 1; // count levels of nested ( ).
94 while (1) { 75 while (1) {
95 if (i++ == sl) { 76 if (i++ == sl) {
96 delete inner; 77 delete inner;
97 delete elstemp; 78 delete elstemp;
98 return QString ("Bad formula."); //ERROR 79 return QString ("Bad formula."); //ERROR
99 } 80 }
100 if (s[i] == '(') level++; 81 if (s[i] == '(') level++;
101 if (s[i] == ')') level--; 82 if (s[i] == ')') level--;
102 if (level == 0) break; 83 if (level == 0) break;
103 } 84 }
104 errors = KMolCalc::readGroup(s.mid(j+1, i-j-1), inner); 85 errors = KMolCalc::readGroup(s.mid(j+1, i-j-1), inner);
105 j = ++i; 86 j = ++i;
106 while (i < sl && ((s[i] <= '9' && s[i] >= '0') || s[i] == '.')) i++; 87 while (i < sl && ((s[i] <= '9' && s[i] >= '0') || s[i] == '.')) i++;
107 double suffix = (i == j ? 1 : s.mid(j, i-j).toDouble(&ok)); 88 double suffix = (i == j ? 1 : s.mid(j, i-j).toDouble(&ok));
108 if (! ok || suffix == 0) { 89 if (! ok || suffix == 0) {
@@ -143,93 +124,76 @@ QString KMolCalc::readGroup(const QString& s, ElementList* els) {
143 delete elstemp; 124 delete elstemp;
144 return QString ("Bad formula."); //ERROR 125 return QString ("Bad formula."); //ERROR
145 } 126 }
146 } 127 }
147 elstemp->addTo(*els, prefix); 128 elstemp->addTo(*els, prefix);
148 delete elstemp; 129 delete elstemp;
149 return errors; 130 return errors;
150} 131}
151 132
152/** 133/**
153 * Calculate and return the molecular weight of the current chemical formula. 134 * Calculate and return the molecular weight of the current chemical formula.
154 */ 135 */
155double KMolCalc::getWeight() { 136double KMolCalc::getWeight() {
156 if (weight == -1) weight = elements->getWeight(elstable); 137 if (weight == -1) weight = elements->getWeight(elstable);
157 return weight; 138 return weight;
158} 139}
159 140
160/** 141/**
161 * Return the elemental composition of the current formula, as a string of tab-separated 142 * Return the elemental composition of the current formula, as a string of tab-separated
162 * element - percentage pairs, separated by newlines. 143 * element - percentage pairs, separated by newlines.
163 */ 144 */
164QString KMolCalc::getEA() { 145QString KMolCalc::getEA() {
165 if (weight == -1) weight = elements->getWeight(elstable); 146 if (weight == -1) weight = elements->getWeight(elstable);
166 if (weight == -1) return QString("ERROR: Couldn't get Mw..."); // ERROR 147 if (weight == -1) return QString("ERROR: Couldn't get Mw..."); // ERROR
167 return elements->getEA(elstable, weight); 148 return elements->getEA(elstable, weight);
168} 149}
169 150
170/** 151/**
171 * Return the empirical formula of the current compound as a QString. 152 * Return the empirical formula of the current compound as a QString.
172 */ 153 */
173QString KMolCalc::getEmpFormula() { 154QString KMolCalc::getEmpFormula() {
174 return elements->getEmpFormula(); 155 return elements->getEmpFormula();
175} 156}
176 157
177// Read the element definition file. 158// Read the element definition file.
178void KMolCalc::readMwfile(QFile& f) { 159void KMolCalc::readMwfile(QFile& f) {
179 if (! f.open(IO_ReadOnly)) return; //ERROR 160 if (! f.open(IO_ReadOnly)) return; //ERROR
180 QTextStream fs (&f); 161 QTextStream fs (&f);
181 QString line; 162 QString line;
182 while (! fs.eof()) { 163 while (! fs.eof()) {
183 line = fs.readLine(); 164 line = fs.readLine();
184 SubUnit* s = SubUnit::makeSubUnit(line); 165 SubUnit* s = SubUnit::makeSubUnit(line);
185 elstable->replace(s->getName(), s); 166 elstable->replace(s->getName(), s);
186 } 167 }
187 f.close(); 168 f.close();
188} 169}
189 170
190/** 171/**
191 * Save the element definitions file.
192 */
193void KMolCalc::writeElstable() {
194 QFile f(mwfile);
195 if (! f.open(IO_WriteOnly)) return; //ERROR
196 QTextStream fs (&f);
197 QString line;
198 QDictIterator<SubUnit> it(*elstable);
199 while (it.current()) {
200 it.current()->writeOut(line);
201 fs << line << endl;
202 ++it;
203 }
204 f.close();
205}
206
207/**
208 * Remove a group or element definition from ELSTABLE. 172 * Remove a group or element definition from ELSTABLE.
209 */ 173 */
210void KMolCalc::undefineGroup (const QString& name) { 174void KMolCalc::undefineGroup (const QString& name) {
211 elstable->remove (name); 175 elstable->remove (name);
212} 176}
213 177
214/** 178/**
215 * Add a new element name - atomic weight record to the ELSTABLE hashtable. Assumes 179 * Add a new element name - atomic weight record to the ELSTABLE hashtable. Assumes
216 * NAME has valid syntax. 180 * NAME has valid syntax.
217 181
218 */ 182 */
219void KMolCalc::defineElement (const QString& name, double weight) { 183void KMolCalc::defineElement (const QString& name, double weight) {
220 Element* el = new Element(name, weight); 184 Element* el = new Element(name, weight);
221 elstable->replace(name, el); 185 elstable->replace(name, el);
222} 186}
223 187
224/** 188/**
225 * Add a new group definition to the ELSTABLE. Returns 0 if OK, -1 if parsing FORMULA 189 * Add a new group definition to the ELSTABLE. Returns 0 if OK, -1 if parsing FORMULA
226 * fails. Assumes the syntax of grpname is correct. 190 * fails. Assumes the syntax of grpname is correct.
227 */ 191 */
228QString KMolCalc::defineGroup (const QString& grpname, const QString& formula) { 192QString KMolCalc::defineGroup (const QString& grpname, const QString& formula) {
229 ElementList* els = new ElementList(grpname); 193 ElementList* els = new ElementList(grpname);
230 QString error = readGroup(formula, els); 194 QString error = readGroup(formula, els);
231 if (error != "OK") return error; 195 if (error != "OK") return error;
232 if (els->contains(grpname)) return QString("Can't define a group recursively!\n"); 196 if (els->contains(grpname)) return QString("Can't define a group recursively!\n");
233 elstable->replace(grpname, els); 197 elstable->replace(grpname, els);
234 return QString("OK"); 198 return QString("OK");
235} 199}
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
@@ -33,78 +33,73 @@ class KMolCalc {
33public: 33public:
34 34
35 KMolCalc(); 35 KMolCalc();
36 ~KMolCalc(); 36 ~KMolCalc();
37 37
38 /** 38 /**
39 * Parse a string S and construct the ElementList ELEMENTS, representing the composition 39 * Parse a string S and construct the ElementList ELEMENTS, representing the composition
40 * of S. Returns "OK" if successful, or an error message if parsing failed. 40 * of S. Returns "OK" if successful, or an error message if parsing failed.
41 * The elements is S must be valid element or group symbols, as stored in ELSTABLE. 41 * The elements is S must be valid element or group symbols, as stored in ELSTABLE.
42 * See help files for correct formula syntax. 42 * See help files for correct formula syntax.
43 */ 43 */
44 QString readFormula(const QString& s); 44 QString readFormula(const QString& s);
45 45
46 /** 46 /**
47 * Calculate and return the molecular weight of the current chemical formula. 47 * Calculate and return the molecular weight of the current chemical formula.
48 */ 48 */
49 double getWeight(); 49 double getWeight();
50 50
51 /** 51 /**
52 * Return the elemental composition of the current formula, as a string of tab-separated 52 * Return the elemental composition of the current formula, as a string of tab-separated
53 * element - percentage pairs, separated by newlines. 53 * element - percentage pairs, separated by newlines.
54 */ 54 */
55 QString getEA(); 55 QString getEA();
56 56
57 57
58 /** 58 /**
59 * Return the empirical formula of the current compound as a QString. 59 * Return the empirical formula of the current compound as a QString.
60 */ 60 */
61 QString getEmpFormula(); 61 QString getEmpFormula();
62 62
63 /** 63 /**
64 * Add a new element name - atomic weight record to the ELSTABLE hashtable. 64 * Add a new element name - atomic weight record to the ELSTABLE hashtable.
65 * Assumes NAME has valid syntax. 65 * Assumes NAME has valid syntax.
66 */ 66 */
67 void defineElement(const QString& name, double weight); 67 void defineElement(const QString& name, double weight);
68 68
69 /** 69 /**
70 * Add a new group definition to the ELSTABLE. Returns "OK" if OK, error message 70 * Add a new group definition to the ELSTABLE. Returns "OK" if OK, error message
71 * if parsing FORMULA fails. Assumes the syntax of NAME is correct. 71 * if parsing FORMULA fails. Assumes the syntax of NAME is correct.
72 */ 72 */
73 QString defineGroup(const QString& name, const QString& formula); 73 QString defineGroup(const QString& name, const QString& formula);
74 74
75 /** 75 /**
76 * Remove a group or element definition from ELSTABLE. 76 * Remove a group or element definition from ELSTABLE.
77 */ 77 */
78 void undefineGroup(const QString& name); 78 void undefineGroup(const QString& name);
79 79
80 /** 80 /**
81 * Save the element definitions file.
82 */
83 void writeElstable();
84
85 /**
86 * Read the element definitions file and construct ELSTABLE. 81 * Read the element definitions file and construct ELSTABLE.
87 */ 82 */
88 void readElstable(); 83 void readElstable();
89 84
90 /** 85 /**
91 * The element dictionary. 86 * The element dictionary.
92 */ 87 */
93 QDict<SubUnit>* elstable; 88 QDict<SubUnit>* elstable;
94 89
95 QString mwfile; 90 QString mwfile;
96 91
97 private: 92 private:
98 double weight; 93 double weight;
99 94
100 QString readGroup(const QString& s, ElementList* els); 95 QString readGroup(const QString& s, ElementList* els);
101 void readMwfile(QFile& f); 96 void readMwfile(QFile& f);
102 ElementList* elements; 97 ElementList* elements;
103}; 98};
104 99
105#endif 100#endif
106 101
107 102
108 103
109 104
110 105