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). |
38 |
> |
* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008). |
39 |
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* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). |
40 |
|
* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). |
41 |
|
*/ |
99 |
|
private: |
100 |
|
|
101 |
|
int isValidGrid(unsigned int i, unsigned int j, unsigned int k) const { |
102 |
< |
int index = i * dim2_*dim3_ + j * dim3_ + k; |
103 |
< |
return index < data_.size() ? index : -1; |
102 |
> |
unsigned int index = i * dim2_*dim3_ + j * dim3_ + k; |
103 |
> |
return index < data_.size() ? int(index) : -1; |
104 |
|
}; |
105 |
|
|
106 |
|
unsigned int dim1_; |