| 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] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). |
| 40 |
|
*/ |
| 41 |
|
#include <sstream> |
| 42 |
|
#include <fstream> |
| 57 |
|
void AtomNameVisitor::visitAtom(Atom* atom) { |
| 58 |
|
AtomData* atomData; |
| 59 |
|
GenericData* data; |
| 60 |
– |
bool haveAtomData; |
| 60 |
|
|
| 61 |
|
data = atom->getPropertyByName("ATOMDATA"); |
| 62 |
|
if(data != NULL){ |
| 63 |
|
atomData = dynamic_cast<AtomData*>(data); |
| 64 |
|
if(atomData == NULL){ |
| 65 |
< |
std::cerr << "can not get Atom Data from " << atom->getType() << std::endl; |
| 65 |
> |
std::cerr << "can not get Atom Data from " << atom->getType() |
| 66 |
> |
<< std::endl; |
| 67 |
|
atomData = new AtomData; |
| 68 |
– |
haveAtomData = false; |
| 68 |
|
} else { |
| 70 |
– |
haveAtomData = true; |
| 69 |
|
} |
| 70 |
|
} else { |
| 71 |
|
atomData = new AtomData; |
| 74 |
– |
haveAtomData = false; |
| 72 |
|
} |
| 73 |
|
|
| 74 |
|
std::vector<AtomInfo*>::iterator i; |
