| 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 |
|
|
| 43 |
|
#ifndef PRIMITIVES_CUTOFFGROUP_HPP |
| 109 |
|
totalMass = getMass(); |
| 110 |
|
|
| 111 |
|
if (cutoffAtomList.size() == 1) { |
| 111 |
– |
std::cerr << "YO!\n"; |
| 112 |
– |
std::cerr << "atipos = " << beginAtom(i)->getPos() << "\n"; |
| 113 |
– |
std::cerr << "lI = " << localIndex_ << "\n"; |
| 114 |
– |
|
| 112 |
|
data.position[localIndex_] = beginAtom(i)->getPos(); |
| 116 |
– |
std::cerr << "YOYO!\n"; |
| 113 |
|
} else { |
| 114 |
|
data.position[localIndex_] = V3Zero; |
| 115 |
|
for(atom = beginAtom(i); atom != NULL; atom = nextAtom(i)) { |
