| 35 |
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* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). |
| 36 |
|
* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). |
| 37 |
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* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). |
| 38 |
< |
* [4] Vardeman & Gezelter, in progress (2009). |
| 38 |
> |
* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). |
| 39 |
> |
* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). |
| 40 |
|
*/ |
| 41 |
|
|
| 42 |
|
#include "applications/staticProps/NanoLength.hpp" |
| 68 |
|
|
| 69 |
|
void NanoLength::process() { |
| 70 |
|
Molecule* mol; |
| 70 |
– |
Atom* atom; |
| 71 |
|
RigidBody* rb; |
| 72 |
– |
int myIndex; |
| 72 |
|
SimInfo::MoleculeIterator mi; |
| 73 |
|
Molecule::RigidBodyIterator rbIter; |
| 75 |
– |
Molecule::AtomIterator ai; |
| 74 |
|
StuntDouble* sd; |
| 75 |
|
Vector3d vec; |
| 76 |
< |
int i,j; |
| 76 |
> |
int i; |
| 77 |
|
|
| 78 |
|
DumpReader reader(info_, dumpFilename_); |
| 79 |
|
int nFrames = reader.getNFrames(); |
