Changes in src/Formula.cpp [426f2a:ee86a0]

File:

• src/Formula.cpp (modified) (5 diffs)

src/Formula.cpp

@@ -55 +55 @@
 
 void Formula::fromString(const std::string &formula) throw(ParseError){
-  // make this transactional, in case an error is thrown
-  Formula res;
-  string::const_iterator begin = formula.begin();
-  string::const_iterator end = formula.end();
-  res.parseFromString(begin,end,static_cast<char>(0));
-  (*this)=res;
-}
-
-int Formula::parseMaybeNumber(string::const_iterator &it,string::const_iterator &end) throw(ParseError){
-  static const range<char> Numbers = makeRange('0',static_cast<char>('9'+1));
-  int count = 0;
-  while(it!=end && Numbers.isInRange(*it))
-    count = (count*10) + ((*it++)-Numbers.first);
-  // one is implicit
-  count = (count!=0)?count:1;
-  return count;
-}
-
-void Formula::parseFromString(string::const_iterator &it,string::const_iterator &end,char delimiter) throw(ParseError){
   // some constants needed for parsing... Assumes ASCII, change if other encodings are used
   static const range<char> CapitalLetters = makeRange('A',static_cast<char>('Z'+1));
   static const range<char> SmallLetters = makeRange('a',static_cast<char>('z'+1));
-  map<char,char> delimiters;
-  delimiters['('] = ')';
-  delimiters['['] = ']';
+  static const range<char> Numbers = makeRange('0',static_cast<char>('9'+1));
   // clean the formula
   clear();
-  for(/*send from above*/;it!=end && *it!=delimiter;/*updated in loop*/){
-    // we might have a sub formula
-    if(delimiters.count(*it)){
-      Formula sub;
-      char nextdelim=delimiters[*it];
-      sub.parseFromString(++it,end,nextdelim);
-      if(!sub.getElementCount()){
-        throw(ParseError(__FILE__,__LINE__));
-      }
-      int count = parseMaybeNumber(++it,end);
-      addFormula(sub,count);
-      continue;
-    }
+  string::const_iterator end = formula.end(); // will be used frequently
+  for(string::const_iterator it=formula.begin();it!=end;){
     string shorthand;
     // Atom names start with a capital letter
@@ -103 +71 @@
     while(it!=end && SmallLetters.isInRange(*it))
       shorthand+=(*it++);
-    int count = parseMaybeNumber(it,end);
+    // now we can count the occurences
+    int count = 0;
+    while(it!=end && Numbers.isInRange(*it))
+      count = (count*10) + ((*it++)-Numbers.first);
+    // one is implicit
+    count = (count!=0)?count:1;
     // test if the shorthand exists
     if(!World::getInstance().getPeriode()->FindElement(shorthand))
@@ -110 +83 @@
     addElements(shorthand,count);
   }
-  if(it==end && delimiter!=0){
-    throw(ParseError(__FILE__,__LINE__));
-  }
 }
 
@@ -123 +93 @@
     *output << "#Ion_TypeNr.\tAmount\tZ\tRGauss\tL_Max(PP)L_Loc(PP)IonMass\t# chemical name, symbol" << endl;
     for(const_iterator iter=begin(); iter!=end();++iter){
+      (*iter).first->No = No;
       result = result && (*iter).first->Checkout(output, No++, (*iter).second);
     }
@@ -224 +195 @@
 }
 
-void Formula::addFormula(const Formula &formula,unsigned int n){
-  for(Formula::const_iterator iter=formula.begin();iter!=formula.end();++iter){
-    this->addElements(iter->first,iter->second*n);
-  }
-}
-
-enumeration<Formula::key_type> Formula::enumerateElements() const{
-  enumeration<key_type> res(1);
-  for(Formula::const_iterator iter=begin();iter!=end();++iter){
-    res.add(iter->first);
-  }
-  return res;
-}
-
 const unsigned int Formula::operator[](const element *element) const{
   ASSERT(element,"Invalid pointer in access of Formula");