112 |
|
} |
113 |
|
} |
114 |
|
|
115 |
< |
zconsReader = new ZConsReader(zconsFilename); |
115 |
> |
zconsReader = new ZConsReader(info); |
116 |
|
|
117 |
|
if (zconsReader->hasNextFrame()) |
118 |
|
zconsReader->readNextFrame(); |
153 |
|
Molecule* mols; |
154 |
|
mols = info->molecules; |
155 |
|
for(int i =0; i < info->n_mol; i++) |
156 |
< |
if(index = mols[i].getMyIndex()) |
156 |
> |
if(index == mols[i].getMyIndex()) |
157 |
|
return &mols[i]; |
158 |
|
|
159 |
|
return NULL; |
180 |
|
natoms = zconsMol[i]->getNAtoms(); |
181 |
|
atoms = zconsMol[i]->getMyAtoms(); |
182 |
|
for(int j =0; j < natoms; j++) |
183 |
< |
zconsState[atoms[i]->getIndex()] = state; |
183 |
> |
zconsState[atoms[j]->getIndex()] = state; |
184 |
|
} |
185 |
|
|
186 |
|
} |
193 |
|
|
194 |
|
while(true){ |
195 |
|
tempTime = zconsReader->getCurTime(); |
196 |
< |
|
196 |
> |
|
197 |
> |
zconsPos = zconsReader->getZConsPos(); |
198 |
> |
|
199 |
|
if(tempTime >= time) |
200 |
|
return; |
201 |
|
|
202 |
|
zconsReader->readNextFrame(); |
203 |
< |
zconsPos = zconsReader->getZConsPos(); |
203 |
> |
|
204 |
|
} |
205 |
|
|
206 |
|
} |
211 |
|
AtomInfo* atomInfo; |
212 |
|
vector<AtomInfo*>::iterator iter; |
213 |
|
|
214 |
+ |
|
215 |
|
//if there is not atom data, just skip it |
216 |
|
data = sd->getProperty("ATOMDATA"); |
217 |
< |
if(data != NULL) |
217 |
> |
if(data != NULL){ |
218 |
|
atomData = dynamic_cast<AtomData*>(data); |
219 |
|
if(atomData == NULL) |
220 |
|
return; |
221 |
+ |
} |
222 |
|
else |
223 |
|
return; |
224 |
|
|
225 |
|
for(atomInfo = atomData->beginAtomInfo(iter); atomInfo; atomInfo = atomData->nextAtomInfo(iter)) |
226 |
< |
atomInfo->AtomType = prefix + atomInfo->AtomType; |
226 |
> |
(atomInfo->AtomType).insert(0, prefix); |
227 |
|
} |
228 |
|
|
229 |
|
|
230 |
|
bool ZConsVisitor::isZconstraint(int index, string& prefix){ |
231 |
|
map<int, ZConsState>::iterator i; |
232 |
< |
|
232 |
> |
string prefixString[] = {"ZF", "ZM"}; |
233 |
> |
|
234 |
|
i = zconsState.find(index); |
235 |
|
if(i !=zconsState.end()){ |
236 |
< |
prefix = (*i).second; |
236 |
> |
prefix = prefixString[(*i).second]; |
237 |
|
return true; |
238 |
|
} |
239 |
|
else{ |
252 |
|
sprintf(buffer ,"Visitor name: %s\n", visitorName.c_str()); |
253 |
|
result += buffer; |
254 |
|
|
255 |
< |
sprintf(buffer , "number of zconstraint molecule :%d\n", zconsMol.size()); |
255 |
> |
sprintf(buffer , "number of zconstraint molecule: %d\n", zconsMol.size()); |
256 |
|
result += buffer; |
257 |
|
|
258 |
|
sprintf(buffer , "zconstraint tolerance = %lf\n", zconsTol); |
265 |
|
result += buffer; |
266 |
|
|
267 |
|
for(size_t i = 0; i < zconsMol.size(); ++i){ |
268 |
< |
sprintf(buffer ,"zconstraint molecule[%d] = \n", zconsMol[i]->getMyIndex()); |
268 |
> |
sprintf(buffer ,"zconstraint molecule[%d] = %d\n", i, zconsMol[i]->getMyIndex()); |
269 |
|
result += buffer; |
270 |
|
|
271 |
|
} |