| # | Line 80 | Line 80 | SimInfo* SimCreator::createSim(const std::string & md | |
|---|---|---|
| 80 | ||
| 81 | } | |
| 82 | ||
| 83 | < | SimInfo* SimCreator::createSim(const std::string & mdFileName) { |
| 83 | > | SimInfo* SimCreator::createSim(const std::string & mdFileName, bool loadInitCoords) { |
| 84 | ||
| 85 | MakeStamps * stamps = new MakeStamps(); | |
| 86 | ||
| # | Line 161 | Line 161 | SimInfo* SimCreator::createSim(const std::string & md | |
| 161 | ||
| 162 | //load initial coordinates, some extra information are pushed into SimInfo's property map ( such as | |
| 163 | //eta, chi for NPT integrator) | |
| 164 | < | loadCoordinates(info); |
| 164 | > | if (loadInitCoords) |
| 165 | > | loadCoordinates(info); |
| 166 | > | |
| 167 | return info; | |
| 168 | } | |
| 169 | ||
| – | Removed lines |
| + | Added lines |
| < | Changed lines |
| > | Changed lines |