| 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 |
|
* [6] Kuang & Gezelter, Mol. Phys., 110, 691-701 (2012). |
| 57 |
|
const std::string& sele1, |
| 58 |
|
const std::string& sele2, |
| 59 |
|
double rCut, int nzbins) |
| 60 |
< |
: StaticAnalyser(info, filename), selectionScript1_(sele1), |
| 61 |
< |
evaluator1_(info), seleMan1_(info), selectionScript2_(sele2), |
| 62 |
< |
evaluator2_(info), seleMan2_(info), nZBins_(nzbins) { |
| 60 |
> |
: StaticAnalyser(info, filename), |
| 61 |
> |
selectionScript1_(sele1), selectionScript2_(sele2), |
| 62 |
> |
seleMan1_(info), seleMan2_(info), evaluator1_(info), evaluator2_(info), |
| 63 |
> |
nZBins_(nzbins) { |
| 64 |
|
|
| 65 |
|
evaluator1_.loadScriptString(sele1); |
| 66 |
|
if (!evaluator1_.isDynamic()) { |
| 236 |
|
qZstream << "#z\tQk\n"; |
| 237 |
|
for (unsigned int i = 0; i < sliceQ_.size(); ++i) { |
| 238 |
|
RealType z = zAve * (i+0.5) / sliceQ_.size(); |
| 239 |
< |
qZstream << z << "\t" << sliceQ_[i] / sliceCount_[i] << "\n"; |
| 239 |
> |
if (sliceCount_[i] != 0) { |
| 240 |
> |
qZstream << z << "\t" << sliceQ_[i] / sliceCount_[i] << "\n"; |
| 241 |
> |
} |
| 242 |
|
} |
| 243 |
|
|
| 244 |
|
} else { |
