Diffstat (limited to 'noncore/apps/oxygen/kmolelements.cpp') (more/less context) (ignore whitespace changes)
-rw-r--r-- | noncore/apps/oxygen/kmolelements.cpp | 36 |
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 @@ -10,6 +10,6 @@ #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. */ @@ -20,3 +20,3 @@ 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. @@ -30,3 +30,3 @@ SubUnit* SubUnit::makeSubUnit(QString line) { return new Element(name, weight.toDouble()); - } + } else { @@ -50,3 +50,3 @@ QString SubUnit::getName() const { */ -double SubUnit::getWeight(QDict<SubUnit>* elstable) const { +double SubUnit::getWeight(QDict<SubUnit>* ) const { return -1; @@ -55,3 +55,3 @@ double SubUnit::getWeight(QDict<SubUnit>* elstable) const { /** - * A group of elements. + * A group of elements. */ @@ -67,3 +67,3 @@ ElementList::~ElementList () { /** - * A group of elements. + * A group of elements. */ @@ -82,3 +82,3 @@ void ElementList::writeOut(QString& line) { 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 @@ -105,3 +105,3 @@ double ElementList::getWeight(QDict<SubUnit>* elstable) const { /** - * 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. @@ -116,6 +116,6 @@ QString ElementList::getEA(QDict<SubUnit>* elstable, double mw) const { 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"; @@ -126,3 +126,3 @@ QString ElementList::getEA(QDict<SubUnit>* elstable, double mw) const { } - + /** @@ -164,3 +164,3 @@ 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 @@ -186,3 +186,3 @@ bool ElementList::contains(const QString& name) { while (current != 0) { - if (current->name == name) + if (current->name == name) return true; @@ -204,3 +204,3 @@ QString ElementList::getName() const { */ -Element::Element(const QString& n, double w) +Element::Element(const QString& n, double w) : weight(w), name(n) { } @@ -220,3 +220,3 @@ void Element::writeOut(QString& line) { -double Element::getWeight(QDict<SubUnit>* elstable) const { +double Element::getWeight(QDict<SubUnit>* ) const { return weight; @@ -233,3 +233,3 @@ QString Element::getName() const { /** - * An element - coefficient pair. Used to represent elements within an + * An element - coefficient pair. Used to represent elements within an * element list. |