| 81 |
|
std::string outGeomFileName; |
| 82 |
|
|
| 83 |
|
|
| 84 |
< |
BaseLattice *simpleLat; |
| 84 |
> |
Lattice *simpleLat; |
| 85 |
|
int numMol; |
| 86 |
|
double latticeConstant; |
| 87 |
|
std::vector<double> lc; |
| 112 |
|
//get lattice type |
| 113 |
|
latticeType = UpperCase(args_info.latticetype_arg); |
| 114 |
|
|
| 115 |
– |
if (!LatticeFactory::getInstance()->hasLatticeCreator(latticeType)) { |
| 116 |
– |
std::cerr << latticeType << " is an invalid lattice type" << std::endl; |
| 117 |
– |
std::cerr << LatticeFactory::getInstance()->toString() << std::endl; |
| 118 |
– |
exit(1); |
| 119 |
– |
} |
| 115 |
|
|
| 116 |
< |
|
| 116 |
> |
simpleLat = LatticeFactory::getInstance()->createLattice(latticeType); |
| 117 |
> |
if (simpleLat == NULL) { |
| 118 |
> |
sprintf(painCave.errMsg, "Lattice Factory can not create %s lattice\n", |
| 119 |
> |
latticeType.c_str()); |
| 120 |
> |
painCave.isFatal = 1; |
| 121 |
> |
simError(); |
| 122 |
> |
} |
| 123 |
> |
|
| 124 |
|
//get input file name |
| 125 |
|
if (args_info.inputs_num) |
| 126 |
|
inputFileName = args_info.inputs[0]; |