35 |
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* |
36 |
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* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). |
37 |
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* [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). |
38 |
> |
* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008). |
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 |
|
} |