Input file mcp keyword $FORMULA ¶

Description ¶

This keyword can be used to store the chemical formula of a component according to the IUPAC standard in addition to a general component name. The IUPAC formula might be required by some routines, where the elemental composition of a molecule is required and it is not obvious from the component name, e.g. in routine std::vector<int> REACTINT::formula2index(std::string_formula)

Parameters ¶

string iupac formula

Documentation from doxygen ¶

None.

Used in benchmarks ¶

None.

Source code reading this keyword from Input files ¶

FEM/rfmat_cp.cpp line 294 ¶

 294: 		}
 295: 		//....................................................................
 296: 		// subkeyword found
 297:       if(line_string.find("$FORMULA")!=std::string::npos) { // subkeyword found
 298:         in.str(GetLineFromFile1(rfd_file));
 299:         in >> iupac_formula; //sub_line
 300:         in.clear();

Last modified: 2016-01-21 13:48:59.582183

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