105 |
|
|
106 |
|
DumpWriter *writer; |
107 |
|
|
108 |
< |
// parse command line arguments |
108 |
> |
// Parse Command Line Arguments |
109 |
|
if (cmdline_parser(argc, argv, &args_info) != 0) |
110 |
|
exit(1); |
111 |
|
|
168 |
|
|
169 |
|
|
170 |
|
/*determine the output file names*/ |
171 |
< |
if (args_info.output_given) |
171 |
> |
if (args_info.output_given){ |
172 |
|
outInitFileName = args_info.output_arg; |
173 |
< |
else |
173 |
> |
}else{ |
174 |
|
outInitFileName = getPrefix(inputFileName.c_str()) + ".in"; |
175 |
< |
|
175 |
> |
} |
176 |
|
|
177 |
|
|
178 |
|
|
185 |
|
nanoparticle = new sphericalNanoparticle(particleRadius,latticeConstant); |
186 |
|
/* Build a nanoparticle to see how many sites are there */ |
187 |
|
numSites = new int[nComponents] |
188 |
< |
nanoparticle.getNMol(numSites); |
188 |
> |
int numSites = nanoparticle.getNMol(simpleLat); |
189 |
|
|
190 |
< |
numMol = new int[nComponents]; |
190 |
> |
|
191 |
|
/* Random particle is the default case*/ |
192 |
|
if (!args_info.ShellRadius_given){ |
193 |
|
std::cout << "Creating a random nanoparticle" << std::endl; |