| 82 |
|
std::string latticeType; |
| 83 |
|
std::string inputFileName; |
| 84 |
|
std::string outputFileName; |
| 85 |
– |
|
| 85 |
|
MoLocator* locator; |
| 86 |
|
int nComponents; |
| 87 |
|
double latticeConstant; |
| 89 |
– |
std::vector<double> lc; |
| 90 |
– |
|
| 88 |
|
RealType rodRadius; |
| 89 |
|
RealType rodLength; |
| 93 |
– |
|
| 90 |
|
Mat3x3d hmat; |
| 95 |
– |
std::vector<Vector3d> latticePos; |
| 96 |
– |
std::vector<Vector3d> latticeOrt; |
| 97 |
– |
|
| 91 |
|
DumpWriter *writer; |
| 92 |
|
|
| 93 |
|
// Parse Command Line Arguments |
| 215 |
|
std::vector<Component*> components = simParams->getComponents(); |
| 216 |
|
std::vector<RealType> molFractions; |
| 217 |
|
std::vector<RealType> shellRadii; |
| 225 |
– |
std::vector<RealType> molecularMasses; |
| 218 |
|
std::vector<int> nMol; |
| 219 |
|
std::map<int, int> componentFromSite; |
| 220 |
|
nComponents = components.size(); |