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| Rev 7222 | Rev 12963 | ||
|---|---|---|---|
| Line 244... | Line 244... | ||
| 244 | if((al=l.suivant())) o << *al; |
244 | if((al=l.suivant())) o << *al; |
| 245 | if (l.sq()) o << "]"; |
245 | if (l.sq()) o << "]"; |
| 246 | return o; |
246 | return o; |
| 247 | } |
247 | } |
| 248 | 248 | ||
| - | 249 | // from the header file: |
|
| - | 250 | // typedef enum { aqueous, aqueous_explicit, gas, liquid, sol } moltype; |
|
| 249 | const char* moltypeStr[] = { "aq |
251 | const char* moltypeStr[] = { "", "(aq)", "(g)", "(l)", "(s)" }; |
| 250 | 252 | ||
| 251 | const std::string Molec::signature()const{ |
253 | const std::string Molec::signature()const{ |
| 252 | std::ostringstream o; |
254 | std::ostringstream o; |
| 253 | o << liste(); |
255 | o << liste(); |
| 254 | if (charge()){ |
256 | if (charge()){ |
| Line 291... | Line 293... | ||
| 291 | if (ch) { |
293 | if (ch) { |
| 292 | o << "^"; |
294 | o << "^"; |
| 293 | if(fabs(1.0*ch)!=1) o << fabs(1.0*ch); |
295 | if(fabs(1.0*ch)!=1) o << fabs(1.0*ch); |
| 294 | if(ch>0) o << "+"; else o << "-"; |
296 | if(ch>0) o << "+"; else o << "-"; |
| 295 | } |
297 | } |
| - | 298 | // the aqueous type is the default, so: no _(aq) |
|
| - | 299 | // to have this suffix, on must make the type to aqueous_explicit |
|
| 296 | if (!iswater() && !iselectron()) o << "_" << moltypeStr[t]; |
300 | if (!iswater() && !iselectron() && t != aqueous) o << "_" << moltypeStr[t]; |
| 297 | } |
301 | } |
| 298 | 302 | ||
| 299 | void Molec::coeff( fraction f){ |
303 | void Molec::coeff( fraction f){ |
| 300 | nb.i *= f.i; |
304 | nb.i *= f.i; |
| 301 | nb.d *= f.d; |
305 | nb.d *= f.d; |