| 35 |
|
* |
| 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). |
| 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 |
|
*/ |
| 113 |
|
RealType cosangle = dot(r1, dipole); |
| 114 |
|
|
| 115 |
|
if (distance < len_) { |
| 116 |
< |
int whichBin = distance / deltaR_; |
| 116 |
> |
int whichBin = int(distance / deltaR_); |
| 117 |
|
histogram_[whichBin] += cosangle; |
| 118 |
|
count_[whichBin] += 1; |
| 119 |
|
} |