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 |
|
*/ |
65 |
|
std::fill(avgTwoDGofR_.begin(), avgTwoDGofR_.end(), 0.0); |
66 |
|
} |
67 |
|
|
68 |
< |
void TwoDGofR::initalizeHistogram() { |
68 |
> |
void TwoDGofR::initializeHistogram() { |
69 |
|
std::fill(histogram_.begin(), histogram_.end(), 0); |
70 |
|
} |
71 |
|
|
108 |
|
RealType distance = sqrt(r12.x()*r12.x() + r12.y()*r12.y()); |
109 |
|
|
110 |
|
if (distance < len_) { |
111 |
< |
int whichBin = distance / deltaR_; |
111 |
> |
int whichBin = int(distance / deltaR_); |
112 |
|
histogram_[whichBin] += 2; |
113 |
|
} |
114 |
|
} |