88 |
|
|
89 |
|
Lattice *simpleLat; |
90 |
|
int numMol; |
91 |
< |
double latticeConstant; |
92 |
< |
std::vector<double> lc; |
93 |
< |
double mass; |
94 |
< |
const double rhoConvertConst = 1.661; |
95 |
< |
double density; |
96 |
< |
double rodLength; |
97 |
< |
double rodDiameter; |
91 |
> |
RealType latticeConstant; |
92 |
> |
std::vector<RealType> lc; |
93 |
> |
RealType mass; |
94 |
> |
const RealType rhoConvertConst = 1.661; |
95 |
> |
RealType density; |
96 |
> |
RealType rodLength; |
97 |
> |
RealType rodDiameter; |
98 |
|
|
99 |
|
|
100 |
|
int nx, ny, nz; |
337 |
|
exit(1); |
338 |
|
} |
339 |
|
|
340 |
< |
writer->writeDump(); |
340 |
> |
writer->writeEor(); |
341 |
|
std::cout << "new initial configuration file: " << outInitFileName |
342 |
|
<< " is generated." << std::endl; |
343 |
|
|