| 78 |
|
std::string latticeType; |
| 79 |
|
std::string inputFileName; |
| 80 |
|
std::string outputFileName; |
| 81 |
– |
|
| 81 |
|
MoLocator* locator; |
| 82 |
|
int nComponents; |
| 83 |
|
double latticeConstant; |
| 85 |
– |
std::vector<double> lc; |
| 86 |
– |
|
| 84 |
|
RealType particleRadius; |
| 88 |
– |
|
| 85 |
|
Mat3x3d hmat; |
| 90 |
– |
std::vector<Vector3d> latticePos; |
| 91 |
– |
std::vector<Vector3d> latticeOrt; |
| 92 |
– |
|
| 86 |
|
DumpWriter *writer; |
| 87 |
|
|
| 88 |
|
// Parse Command Line Arguments |
| 193 |
|
std::vector<Component*> components = simParams->getComponents(); |
| 194 |
|
std::vector<RealType> molFractions; |
| 195 |
|
std::vector<RealType> shellRadii; |
| 203 |
– |
std::vector<RealType> molecularMasses; |
| 196 |
|
std::vector<int> nMol; |
| 197 |
|
std::map<int, int> componentFromSite; |
| 198 |
|
nComponents = components.size(); |