| 36 |
|
* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). |
| 37 |
|
* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). |
| 38 |
|
* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). |
| 39 |
< |
* [4] Vardeman & Gezelter, in progress (2009). |
| 39 |
> |
* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). |
| 40 |
> |
* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). |
| 41 |
|
*/ |
| 42 |
|
|
| 43 |
|
#ifndef IO_RESTWRITER_HPP |
| 66 |
|
~RestWriter(); |
| 67 |
|
|
| 68 |
|
void writeRest(std::vector<std::map<int, Restraint::RealPair> > restInfo); |
| 69 |
+ |
|
| 70 |
+ |
void writeClosing(std::ostream& os); |
| 71 |
|
|
| 72 |
|
private: |
| 73 |
|
SimInfo* info_; |
| 74 |
< |
std::ofstream output_; |
| 74 |
> |
std::ostream *output_; |
| 75 |
> |
bool createRestFile_; |
| 76 |
|
}; |
| 77 |
|
|
| 78 |
|
} |