117 |
|
GBLipidAtomVisitor* gbLipidVisitor = new GBLipidAtomVisitor(info); |
118 |
|
compositeVisitor->addVisitor(gbLipidVisitor, 740); |
119 |
|
|
120 |
+ |
Ring5gbAtomVisitor* ring5Visitor = new Ring5gbAtomVisitor(info); |
121 |
+ |
compositeVisitor->addVisitor(ring5Visitor, 730); |
122 |
+ |
|
123 |
+ |
HeadAtomVisitor* headVisitor = new HeadAtomVisitor(info); |
124 |
+ |
compositeVisitor->addVisitor(headVisitor, 720); |
125 |
+ |
|
126 |
|
//create default atom visitor |
127 |
|
DefaultAtomVisitor* defaultAtomVisitor = new DefaultAtomVisitor(info); |
128 |
|
compositeVisitor->addVisitor(defaultAtomVisitor, 700); |
200 |
|
int nframes = dumpReader->getNFrames(); |
201 |
|
|
202 |
|
|
203 |
< |
std::ofstream xyzStream; |
198 |
< |
xyzStream .open(xyzFileName.c_str()); |
203 |
> |
std::ofstream xyzStream(xyzFileName.c_str()); |
204 |
|
|
200 |
– |
|
205 |
|
SimInfo::MoleculeIterator miter; |
206 |
|
Molecule::IntegrableObjectIterator iiter; |
207 |
|
Molecule::RigidBodyIterator rbIter; |
264 |
|
xyzVisitor->clear(); |
265 |
|
|
266 |
|
}//end for (int i = 0; i < nframes; i += args_info.frame_arg) |
267 |
< |
|
267 |
> |
|
268 |
|
xyzStream.close(); |
265 |
– |
|
269 |
|
delete prepareVisitor; |
270 |
|
delete compositeVisitor; |
271 |
|
delete info; |
269 |
– |
|
272 |
|
} |