119 |
|
std::vector<SDTuple3>::iterator i; |
120 |
|
Vector3d normal(0.0, 0.0, 1.0); |
121 |
|
double scd = 0.0; |
122 |
< |
for (i = tuples_.begin(); i != tuples_.end(); ++i) { |
123 |
< |
Vector3d zAxis = i->third->getPos() - i->first->getPos(); |
122 |
> |
for (i = tuples_.begin(); i != tuples_.end(); ++i) { |
123 |
> |
//Egberts B. and Berendsen H.J.C, J.Chem.Phys. 89(6), 3718-3732, 1988 |
124 |
> |
|
125 |
> |
Vector3d zAxis = i->third->getPos() - i->first->getPos(); |
126 |
|
snapshot->wrapVector(zAxis); |
127 |
|
Vector3d v12 = i->second->getPos() - i->first->getPos(); |
128 |
|
snapshot->wrapVector(v12); |