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path: root/noncore/apps/oxygen/kmolelements.cpp
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-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
@@ -7,19 +7,19 @@
// classes that store and manipulate chemical formulas represented as
// lists of elements
#include <stdio.h>
-#include "kmolelements.h"
+#include "kmolelements.h"
/**
- * A generic chemical entity. Can be an element or a group.
+ * 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
+ * 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;
@@ -27,9 +27,9 @@ SubUnit* SubUnit::makeSubUnit(QString line) {
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()) {
@@ -47,14 +47,14 @@ QString SubUnit::getName() const {
/**
* Get the molecular weight of THIS, based on the data from ELSTABLE.
*/
-double SubUnit::getWeight(QDict<SubUnit>* elstable) const {
+double SubUnit::getWeight(QDict<SubUnit>* ) const {
return -1;
}
/**
- * A group of elements.
+ * A group of elements.
*/
ElementList::ElementList () {
elements = new QList<ElementCoef>;
}
@@ -64,9 +64,9 @@ ElementList::~ElementList () {
}
/**
- * A group of elements.
+ * A group of elements.
*/
ElementList::ElementList (QString name) {
this->name = name;
elements = new QList<ElementCoef>;
@@ -79,9 +79,9 @@ 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);
+ line += " " + current->name + " " + coef.setNum(current->coef, 'g', 10);
// precision set to 10 digits
current = elements->next();
}
}
@@ -102,9 +102,9 @@ double ElementList::getWeight(QDict<SubUnit>* elstable) const {
return weight;
}
/**
- * Return a string representing the elemental composition of THIS, as
+ * 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);
@@ -113,19 +113,19 @@ QString ElementList::getEA(QDict<SubUnit>* elstable, double mw) const {
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))
+ double current_percent = 100 * (current->coef) *
+ (e->getWeight(elstable))
/ mw;
- ea += current->name + "\t" +
+ 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 {
@@ -161,9 +161,9 @@ void ElementList::addTo(ElementList& els, double coef) {
}
}
/**
- * Add an element to THIS, with a coefficient COEF. If THIS already contains
+ * 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) {
@@ -183,9 +183,9 @@ void ElementList::addElement(const QString& name, double coef) {
*/
bool ElementList::contains(const QString& name) {
ElementCoef* current = elements->first();
while (current != 0) {
- if (current->name == name)
+ if (current->name == name)
return true;
current = elements->next();
}
return false;
@@ -201,9 +201,9 @@ QString ElementList::getName() const {
/**
* A chemical element.
*/
-Element::Element(const QString& n, double w)
+Element::Element(const QString& n, double w)
: weight(w), name(n) { }
Element::~Element() {
@@ -217,9 +217,9 @@ void Element::writeOut(QString& line) {
line.setNum(weight);
line = name + " " + line;
}
-double Element::getWeight(QDict<SubUnit>* elstable) const {
+double Element::getWeight(QDict<SubUnit>* ) const {
return weight;
}
void Element::addTo(ElementList& els, double coef) {
@@ -230,9 +230,9 @@ QString Element::getName() const {
return name;
}
/**
- * An element - coefficient pair. Used to represent elements within an
+ * An element - coefficient pair. Used to represent elements within an
* element list.
*/
ElementCoef::ElementCoef(const QString& n, double c) : name(n), coef(c) {}