| 89 |
|
exit(1); |
| 90 |
|
} |
| 91 |
|
|
| 92 |
< |
//the bandwidth has a default value (default=8), so it is always given |
| 92 |
> |
//the bandwidth has a default value (default=16), so it is always given |
| 93 |
|
bandwidth = args_info.bandwidth_arg; |
| 94 |
|
|
| 95 |
|
if (args_info.charmm_given) { |
| 241 |
|
for( j = theAtoms.begin(); j != theAtoms.end(); ++j){ |
| 242 |
|
rb->addAtom(*j); |
| 243 |
|
} |
| 244 |
< |
|
| 244 |
> |
|
| 245 |
|
rb->calcRefCoords(); |
| 246 |
|
|
| 247 |
|
gb = new GridBuilder(rb, bandwidth); |
| 248 |
|
|
| 249 |
+ |
cout << "Doing GridBuilder calculations...\n"; |
| 250 |
|
gb->launchProbe(FF, sigmaGrid, sGrid, epsGrid); |
| 251 |
< |
|
| 252 |
< |
|
| 251 |
> |
|
| 252 |
> |
//write out the grid files |
| 253 |
> |
gb->printGridFiles(); |
| 254 |
|
} |
| 255 |
|
|
| 256 |
|
int count_tokens(char *line, char *delimiters) { |
