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August 29, 2015 14:18
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Parse chemical expression (ie : (CH4)2HeLi )
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#include <iostream> | |
#include <sstream> | |
typedef std::map<std::string,int> chemicalComposition; | |
void transferChemical(chemicalComposition& left, chemicalComposition& right) | |
{ | |
for(chemicalComposition::iterator it = right.begin(); it!=right.end(); ++it) | |
left[it->first] += it->second; | |
right.clear(); | |
} | |
chemicalComposition parseChemical(std::string formula) | |
{ | |
chemicalComposition total; | |
chemicalComposition remainder; | |
size_t pos = 0; | |
while(formula.size() != 0) | |
{ | |
if (isupper(formula[pos]) && isalpha(formula[pos])) // new element | |
{ | |
// add previous remainder if there is one | |
transferChemical(total,remainder); | |
// read the name | |
std::string name; | |
name += formula[pos]; pos++; | |
while (pos<formula.size() && !isupper(formula[pos]) && isalpha(formula[pos])) { name += formula[pos]; pos++; } | |
remainder[name] = 1; | |
} | |
else if (isdigit(formula[pos])) // number | |
{ | |
if (remainder.size() == 0) | |
throw std::invalid_argument("can't parse expression"); | |
// read number | |
int multiplicity = 0; | |
while(pos<formula.size() && isdigit(formula[pos])) {multiplicity = 10*multiplicity + int(formula[pos] - '0') ; ++pos;} | |
// muliply remainder | |
for(chemicalComposition::iterator it = remainder.begin(); it!=remainder.end(); ++it) it->second *= multiplicity; | |
} | |
else if (formula[pos] == '(') | |
{ | |
// add previous remainder if there is one | |
transferChemical(total,remainder); | |
// look for the right parenthesis | |
int left = pos; | |
++pos; | |
int count = 1; | |
while(pos<formula.size() && count!=0) | |
{ | |
if (formula[pos] == '(') | |
++count; | |
else if (formula[pos] == ')') | |
--count; | |
++pos; | |
} | |
int right = pos; | |
if (pos==formula.size()) | |
throw std::invalid_argument("can't parse expression"); | |
remainder = parseChemical(formula.substr(left+1,right-left-2)); | |
pos = right; | |
} | |
formula = formula.substr(pos); | |
pos = 0; | |
} | |
// add previous remainder if there is one | |
transferChemical(total,remainder); | |
return total; | |
} |
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