Diffstat (limited to 'noncore/apps/checkbook/kmolcalc.cpp') (more/less context) (ignore whitespace changes)
| -rw-r--r-- | noncore/apps/checkbook/kmolcalc.cpp | 235 |
1 files changed, 0 insertions, 235 deletions
diff --git a/noncore/apps/checkbook/kmolcalc.cpp b/noncore/apps/checkbook/kmolcalc.cpp deleted file mode 100644 index 50e1375..0000000 --- a/noncore/apps/checkbook/kmolcalc.cpp +++ b/dev/null @@ -1,235 +0,0 @@ -/* - * kmolcalc.cpp - * - * Copyright (C) 2000 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;// = // KGlobal::dirs()->findAllResources("appdata", "kmolweights"); - mwfile = "/home/opie/opie/noncore/apps/oxigen/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"); -} |