113 |
|
//create SSD atom visitor |
114 |
|
SSDAtomVisitor* ssdVisitor = new SSDAtomVisitor(info); |
115 |
|
compositeVisitor->addVisitor(ssdVisitor, 800); |
116 |
+ |
|
117 |
+ |
//create GBtail atom visitor |
118 |
+ |
GBtailVisitor* gbtVisitor = new GBtailVisitor(info); |
119 |
+ |
compositeVisitor->addVisitor(gbtVisitor, 790); |
120 |
+ |
|
121 |
+ |
//create GBhead atom visitor |
122 |
+ |
GBheadVisitor* gbhVisitor = new GBheadVisitor(info); |
123 |
+ |
compositeVisitor->addVisitor(gbhVisitor, 789); |
124 |
|
|
125 |
|
//create default atom visitor |
126 |
|
DefaultAtomVisitor* defaultAtomVisitor = new DefaultAtomVisitor(info); |
237 |
|
for (int i = 0; i < nframes; i += args_info.frame_arg){ |
238 |
|
dumpReader->readFrame(i); |
239 |
|
|
240 |
< |
if (printFrc) forceMan->calcForces(true, false); |
240 |
> |
if (printFrc) forceMan->calcForces(); |
241 |
|
|
242 |
|
//wrapping the molecule |
243 |
|
if(args_info.periodicBox_flag) { |