77 |
|
std::string outPrefix; |
78 |
|
std::string outMdFileName; |
79 |
|
std::string outInitFileName; |
80 |
< |
BaseLattice *simpleLat; |
80 |
> |
Lattice *simpleLat; |
81 |
|
int numMol; |
82 |
|
double latticeConstant; |
83 |
|
std::vector<double> lc; |
104 |
|
//get lattice type |
105 |
|
latticeType = UpperCase(args_info.latticetype_arg); |
106 |
|
|
107 |
< |
if (!LatticeFactory::getInstance()->hasLatticeCreator(latticeType)) { |
108 |
< |
std::cerr << latticeType << " is an invalid lattice type" << std::endl; |
109 |
< |
std::cerr << LatticeFactory::getInstance()->toString() << std::endl; |
110 |
< |
exit(1); |
107 |
> |
simpleLat = LatticeFactory::getInstance()->createLattice(latticeType); |
108 |
> |
|
109 |
> |
if (simpleLat == NULL) { |
110 |
> |
sprintf(painCave.errMsg, "Lattice Factory can not create %s lattice\n", |
111 |
> |
latticeType.c_str()); |
112 |
> |
painCave.isFatal = 1; |
113 |
> |
simError(); |
114 |
|
} |
115 |
|
|
116 |
|
//get the number of unit cell |
190 |
|
<< std::endl; |
191 |
|
std::cerr << "A new .md file: " << outMdFileName |
192 |
|
<< " is generated, use it to rerun the simpleBuilder" << std::endl; |
193 |
< |
exit(1); |
193 |
> |
exit(1); |
194 |
|
} |
195 |
|
|
196 |
|
//determine the output file names |