| 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 |
|
#ifndef UTILS_GRID3D_HPP |
| 43 |
|
#define UTILS_GRID3D_HPP |
| 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; |
| 102 |
> |
unsigned int index = i * dim2_*dim3_ + j * dim3_ + k; |
| 103 |
|
return index < data_.size() ? index : -1; |
| 104 |
|
}; |
| 105 |
|
|