summaryrefslogtreecommitdiff
path: root/noncore/apps/oxygen/kmolelements.cpp
Unidiff
Diffstat (limited to 'noncore/apps/oxygen/kmolelements.cpp') (more/less context) (ignore whitespace changes)
-rw-r--r--noncore/apps/oxygen/kmolelements.cpp36
1 files changed, 18 insertions, 18 deletions
diff --git a/noncore/apps/oxygen/kmolelements.cpp b/noncore/apps/oxygen/kmolelements.cpp
index ce8f9c1..e76461b 100644
--- a/noncore/apps/oxygen/kmolelements.cpp
+++ b/noncore/apps/oxygen/kmolelements.cpp
@@ -9,8 +9,8 @@
9 9
10#include <stdio.h> 10#include <stdio.h>
11#include "kmolelements.h" 11#include "kmolelements.h"
12 12
13/** 13/**
14 * A generic chemical entity. Can be an element or a group. 14 * A generic chemical entity. Can be an element or a group.
15 */ 15 */
16SubUnit::SubUnit () {} 16SubUnit::SubUnit () {}
@@ -19,5 +19,5 @@ SubUnit::~SubUnit () {}
19 19
20/** 20/**
21 * Construct a subunit and return a pointer to it. The syntax of LINE is 21 * Construct a subunit and return a pointer to it. The syntax of LINE is
22 * the one used in the element definition file. 22 * the one used in the element definition file.
23 */ 23 */
@@ -29,5 +29,5 @@ SubUnit* SubUnit::makeSubUnit(QString line) {
29 str >> weight >> ws; 29 str >> weight >> ws;
30 return new Element(name, weight.toDouble()); 30 return new Element(name, weight.toDouble());
31 } 31 }
32 else { 32 else {
33 str >> grpname; 33 str >> grpname;
@@ -49,10 +49,10 @@ QString SubUnit::getName() const {
49 * Get the molecular weight of THIS, based on the data from ELSTABLE. 49 * Get the molecular weight of THIS, based on the data from ELSTABLE.
50 */ 50 */
51double SubUnit::getWeight(QDict<SubUnit>* elstable) const { 51double SubUnit::getWeight(QDict<SubUnit>* ) const {
52 return -1; 52 return -1;
53} 53}
54 54
55/** 55/**
56 * A group of elements. 56 * A group of elements.
57 */ 57 */
58ElementList::ElementList () { 58ElementList::ElementList () {
@@ -66,5 +66,5 @@ ElementList::~ElementList () {
66 66
67/** 67/**
68 * A group of elements. 68 * A group of elements.
69 */ 69 */
70ElementList::ElementList (QString name) { 70ElementList::ElementList (QString name) {
@@ -81,5 +81,5 @@ void ElementList::writeOut(QString& line) {
81 ElementCoef* current = elements->first(); 81 ElementCoef* current = elements->first();
82 while (current != 0) { 82 while (current != 0) {
83 line += " " + current->name + " " + coef.setNum(current->coef, 'g', 10); 83 line += " " + current->name + " " + coef.setNum(current->coef, 'g', 10);
84 // precision set to 10 digits 84 // precision set to 10 digits
85 current = elements->next(); 85 current = elements->next();
@@ -104,5 +104,5 @@ double ElementList::getWeight(QDict<SubUnit>* elstable) const {
104 104
105/** 105/**
106 * Return a string representing the elemental composition of THIS, as 106 * Return a string representing the elemental composition of THIS, as
107 * a tab-separated element - percentage pairs, separated by newlines. 107 * a tab-separated element - percentage pairs, separated by newlines.
108 */ 108 */
@@ -115,8 +115,8 @@ QString ElementList::getEA(QDict<SubUnit>* elstable, double mw) const {
115 SubUnit* e = elstable->find(current->name); 115 SubUnit* e = elstable->find(current->name);
116 if (e != 0) { 116 if (e != 0) {
117 double current_percent = 100 * (current->coef) * 117 double current_percent = 100 * (current->coef) *
118 (e->getWeight(elstable)) 118 (e->getWeight(elstable))
119 / mw; 119 / mw;
120 ea += current->name + "\t" + 120 ea += current->name + "\t" +
121 temp.setNum(current_percent) + "\n"; 121 temp.setNum(current_percent) + "\n";
122 } else return QString("ERROR!\n"); //ERROR 122 } else return QString("ERROR!\n"); //ERROR
@@ -125,5 +125,5 @@ QString ElementList::getEA(QDict<SubUnit>* elstable, double mw) const {
125 return ea; 125 return ea;
126} 126}
127 127
128/** 128/**
129 * Return a string representing THIS as an empirical chemical formula. 129 * Return a string representing THIS as an empirical chemical formula.
@@ -163,5 +163,5 @@ void ElementList::addTo(ElementList& els, double coef) {
163 163
164/** 164/**
165 * Add an element to THIS, with a coefficient COEF. If THIS already contains 165 * Add an element to THIS, with a coefficient COEF. If THIS already contains
166 * an element with the same name, adjust its coefficient only; if not, create 166 * an element with the same name, adjust its coefficient only; if not, create
167 * a new ElementCoef pair and add to THIS. 167 * a new ElementCoef pair and add to THIS.
@@ -185,5 +185,5 @@ bool ElementList::contains(const QString& name) {
185 ElementCoef* current = elements->first(); 185 ElementCoef* current = elements->first();
186 while (current != 0) { 186 while (current != 0) {
187 if (current->name == name) 187 if (current->name == name)
188 return true; 188 return true;
189 current = elements->next(); 189 current = elements->next();
@@ -203,5 +203,5 @@ QString ElementList::getName() const {
203 * A chemical element. 203 * A chemical element.
204 */ 204 */
205Element::Element(const QString& n, double w) 205Element::Element(const QString& n, double w)
206 : weight(w), name(n) { } 206 : weight(w), name(n) { }
207 207
@@ -219,5 +219,5 @@ void Element::writeOut(QString& line) {
219} 219}
220 220
221double Element::getWeight(QDict<SubUnit>* elstable) const { 221double Element::getWeight(QDict<SubUnit>* ) const {
222 return weight; 222 return weight;
223} 223}
@@ -232,5 +232,5 @@ QString Element::getName() const {
232 232
233/** 233/**
234 * An element - coefficient pair. Used to represent elements within an 234 * An element - coefficient pair. Used to represent elements within an
235 * element list. 235 * element list.
236 */ 236 */