| 127 |
|
DefaultAtomVisitor* defaultAtomVisitor = new DefaultAtomVisitor(info); |
| 128 |
|
compositeVisitor->addVisitor(defaultAtomVisitor, 700); |
| 129 |
|
|
| 130 |
< |
//create waterType visitor |
| 131 |
< |
if(args_info.watertype_flag){ |
| 132 |
< |
WaterTypeVisitor* waterTypeVisitor = new WaterTypeVisitor; |
| 133 |
< |
compositeVisitor->addVisitor(waterTypeVisitor, 600); |
| 130 |
> |
// if we gave the -w option, we want to skip the waters: |
| 131 |
> |
std::cerr << "-w flag was set to:" << args_info.water_given << "\n"; |
| 132 |
> |
if (!args_info.water_given) { |
| 133 |
> |
//create waterType visitor |
| 134 |
> |
if(args_info.watertype_flag){ |
| 135 |
> |
WaterTypeVisitor* waterTypeVisitor = new WaterTypeVisitor; |
| 136 |
> |
compositeVisitor->addVisitor(waterTypeVisitor, 600); |
| 137 |
> |
} |
| 138 |
|
} |
| 139 |
|
|
| 140 |
|
if (args_info.basetype_flag) { |
| 204 |
|
int nframes = dumpReader->getNFrames(); |
| 205 |
|
|
| 206 |
|
|
| 207 |
< |
std::ofstream xyzStream; |
| 204 |
< |
xyzStream .open(xyzFileName.c_str()); |
| 207 |
> |
std::ofstream xyzStream(xyzFileName.c_str()); |
| 208 |
|
|
| 206 |
– |
|
| 209 |
|
SimInfo::MoleculeIterator miter; |
| 210 |
|
Molecule::IntegrableObjectIterator iiter; |
| 211 |
|
Molecule::RigidBodyIterator rbIter; |
| 268 |
|
xyzVisitor->clear(); |
| 269 |
|
|
| 270 |
|
}//end for (int i = 0; i < nframes; i += args_info.frame_arg) |
| 271 |
< |
|
| 271 |
> |
|
| 272 |
|
xyzStream.close(); |
| 271 |
– |
|
| 273 |
|
delete prepareVisitor; |
| 274 |
|
delete compositeVisitor; |
| 275 |
|
delete info; |
| 275 |
– |
|
| 276 |
|
} |
