| # | Line 202 | Line 202 | void OOPSEFormat::WriteMDFile(vector<OBMol*> mols, vec | |
|---|---|---|
| 202 | os << identLevel1 << "}\n"; | |
| 203 | atomMap[&(*atom)] = ai++; | |
| 204 | } | |
| 205 | + | os << "\n"; |
| 206 | ||
| 207 | //bond | |
| 208 | FOR_BONDS_OF_MOL(bond, *pmol ) { | |
| # | Line 246 | Line 247 | void OOPSEFormat::WriteMDFile(vector<OBMol*> mols, vec | |
| 247 | } | |
| 248 | */ | |
| 249 | os << "}\n"; | |
| 250 | + | os << "\n"; |
| 251 | + | |
| 252 | } | |
| 253 | ||
| 254 | + | os << "\n"; |
| 255 | os << "nComponents = " << mols.size() << ";\n"; | |
| 256 | ||
| 257 | for(unsigned int i =0; i < mols.size(); ++i) | |
| – | Removed lines |
| + | Added lines |
| < | Changed lines |
| > | Changed lines |