| 197 |
|
//get the orientation of the cell sites |
| 198 |
|
//for the same type of molecule in same lattice, it will not change |
| 199 |
|
latticeOrt = nanoParticle.getPointsOrt(); |
| 200 |
+ |
std::cout<<"Orientational vector Size: "<< std::endl; |
| 201 |
+ |
std::cout<<latticeOrt.size()<< std::endl; |
| 202 |
+ |
|
| 203 |
|
|
| 204 |
< |
|
| 202 |
< |
|
| 204 |
> |
|
| 205 |
|
// needed for writing out new md file. |
| 206 |
|
|
| 207 |
|
outPrefix = getPrefix(inputFileName.c_str()) + "_" + latticeType; |
| 221 |
|
SimInfo* NewInfo = oldCreator.createSim(outMdFileName, false); |
| 222 |
|
|
| 223 |
|
|
| 222 |
– |
std::cout << "Contents of nanoParticleSites to follow: " << std::endl; |
| 223 |
– |
for (int i=0; i< nanoParticleSites.size() |
| 224 |
– |
; i++) { |
| 225 |
– |
cout<<nanoParticleSites.at(i)<<endl; |
| 226 |
– |
} |
| 224 |
|
// Place molecules |
| 225 |
|
Molecule* mol; |
| 226 |
|
SimInfo::MoleculeIterator mi; |
