46 |
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#include "brains/SimInfo.hpp" |
47 |
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namespace oopse { |
48 |
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|
49 |
< |
void WrappingVisitor::visit(Atom *atom) { |
50 |
< |
internalVisit(atom); |
51 |
< |
} |
49 |
> |
void WrappingVisitor::visit(Atom *atom) { |
50 |
> |
internalVisit(atom); |
51 |
> |
} |
52 |
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|
53 |
< |
void WrappingVisitor::visit(DirectionalAtom *datom) { |
54 |
< |
internalVisit(datom); |
55 |
< |
} |
53 |
> |
void WrappingVisitor::visit(DirectionalAtom *datom) { |
54 |
> |
internalVisit(datom); |
55 |
> |
} |
56 |
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|
57 |
< |
void WrappingVisitor::visit(RigidBody *rb) { |
58 |
< |
internalVisit(rb); |
59 |
< |
} |
57 |
> |
void WrappingVisitor::visit(RigidBody *rb) { |
58 |
> |
internalVisit(rb); |
59 |
> |
} |
60 |
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|
61 |
< |
void WrappingVisitor::internalVisit(StuntDouble *sd) { |
61 |
> |
void WrappingVisitor::internalVisit(StuntDouble *sd) { |
62 |
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GenericData * data; |
63 |
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AtomData * atomData; |
64 |
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AtomInfo * atomInfo; |
67 |
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data = sd->getPropertyByName("ATOMDATA"); |
68 |
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|
69 |
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if (data != NULL) { |
70 |
< |
atomData = dynamic_cast<AtomData *>(data); |
70 |
> |
atomData = dynamic_cast<AtomData *>(data); |
71 |
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|
72 |
< |
if (atomData == NULL) |
73 |
< |
return; |
72 |
> |
if (atomData == NULL) |
73 |
> |
return; |
74 |
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} else |
75 |
< |
return; |
75 |
> |
return; |
76 |
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|
77 |
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Snapshot* currSnapshot = info->getSnapshotManager()->getCurrentSnapshot(); |
78 |
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|
79 |
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for( atomInfo = atomData->beginAtomInfo(i); atomInfo; atomInfo = atomData->nextAtomInfo(i) ) { |
80 |
< |
currSnapshot->wrapVector(atomInfo->pos); |
80 |
> |
Vector3d newPos = atomInfo->pos - origin_; |
81 |
> |
currSnapshot->wrapVector(newPos); |
82 |
> |
atomInfo->pos = newPos; |
83 |
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} |
84 |
< |
} |
84 |
> |
} |
85 |
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|
86 |
< |
const std::string WrappingVisitor::toString() { |
86 |
> |
void WrappingVisitor::update() { |
87 |
> |
if (useCom_){ |
88 |
> |
origin_ = info->getCom(); |
89 |
> |
} |
90 |
> |
} |
91 |
> |
|
92 |
> |
const std::string WrappingVisitor::toString() { |
93 |
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char buffer[65535]; |
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std::string result; |
95 |
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|
109 |
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result += buffer; |
110 |
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|
111 |
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return result; |
112 |
< |
} |
112 |
> |
} |
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|
114 |
< |
//----------------------------------------------------------------------------// |
114 |
> |
//----------------------------------------------------------------------------// |
115 |
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|
116 |
< |
ReplicateVisitor::ReplicateVisitor(SimInfo *info, Vector3i opt) : |
116 |
> |
ReplicateVisitor::ReplicateVisitor(SimInfo *info, Vector3i opt) : |
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BaseVisitor() { |
118 |
< |
this->info = info; |
119 |
< |
visitorName = "ReplicateVisitor"; |
120 |
< |
this->replicateOpt = opt; |
118 |
> |
this->info = info; |
119 |
> |
visitorName = "ReplicateVisitor"; |
120 |
> |
this->replicateOpt = opt; |
121 |
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|
122 |
< |
//generate the replicate directions |
123 |
< |
for( int i = 0; i <= replicateOpt[0]; i++ ) { |
122 |
> |
//generate the replicate directions |
123 |
> |
for( int i = 0; i <= replicateOpt[0]; i++ ) { |
124 |
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for( int j = 0; j <= replicateOpt[1]; j++ ) { |
125 |
< |
for( int k = 0; k <= replicateOpt[2]; k++ ) { |
126 |
< |
//skip original frame |
127 |
< |
if (i == 0 && j == 0 && k == 0) { |
128 |
< |
continue; |
129 |
< |
} else { |
130 |
< |
dir.push_back(Vector3i(i, j, k)); |
131 |
< |
} |
132 |
< |
} |
125 |
> |
for( int k = 0; k <= replicateOpt[2]; k++ ) { |
126 |
> |
//skip original frame |
127 |
> |
if (i == 0 && j == 0 && k == 0) { |
128 |
> |
continue; |
129 |
> |
} else { |
130 |
> |
dir.push_back(Vector3i(i, j, k)); |
131 |
> |
} |
132 |
> |
} |
133 |
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} |
134 |
< |
} |
134 |
> |
} |
135 |
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|
136 |
< |
} |
136 |
> |
} |
137 |
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|
138 |
< |
void ReplicateVisitor::visit(Atom *atom) { |
139 |
< |
internalVisit(atom); |
140 |
< |
} |
138 |
> |
void ReplicateVisitor::visit(Atom *atom) { |
139 |
> |
internalVisit(atom); |
140 |
> |
} |
141 |
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|
142 |
< |
void ReplicateVisitor::visit(DirectionalAtom *datom) { |
143 |
< |
internalVisit(datom); |
144 |
< |
} |
142 |
> |
void ReplicateVisitor::visit(DirectionalAtom *datom) { |
143 |
> |
internalVisit(datom); |
144 |
> |
} |
145 |
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|
146 |
< |
void ReplicateVisitor::visit(RigidBody *rb) { |
147 |
< |
internalVisit(rb); |
148 |
< |
} |
146 |
> |
void ReplicateVisitor::visit(RigidBody *rb) { |
147 |
> |
internalVisit(rb); |
148 |
> |
} |
149 |
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|
150 |
< |
void ReplicateVisitor::internalVisit(StuntDouble *sd) { |
150 |
> |
void ReplicateVisitor::internalVisit(StuntDouble *sd) { |
151 |
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GenericData * data; |
152 |
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AtomData * atomData; |
153 |
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|
155 |
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data = sd->getPropertyByName("ATOMDATA"); |
156 |
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|
157 |
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if (data != NULL) { |
158 |
< |
atomData = dynamic_cast<AtomData *>(data); |
158 |
> |
atomData = dynamic_cast<AtomData *>(data); |
159 |
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|
160 |
< |
if (atomData == NULL) { |
161 |
< |
return; |
162 |
< |
} |
160 |
> |
if (atomData == NULL) { |
161 |
> |
return; |
162 |
> |
} |
163 |
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} else { |
164 |
< |
return; |
164 |
> |
return; |
165 |
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} |
166 |
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|
167 |
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Snapshot* currSnapshot = info->getSnapshotManager()->getCurrentSnapshot(); |
170 |
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std::vector<AtomInfo *> atomInfoList = atomData->getData(); |
171 |
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|
172 |
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replicate(atomInfoList, atomData, box); |
173 |
< |
} |
173 |
> |
} |
174 |
|
|
175 |
< |
void ReplicateVisitor::replicate(std::vector<AtomInfo *>&infoList, AtomData *data, const Mat3x3d& box) { |
175 |
> |
void ReplicateVisitor::replicate(std::vector<AtomInfo *>&infoList, AtomData *data, const Mat3x3d& box) { |
176 |
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AtomInfo* newAtomInfo; |
177 |
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std::vector<Vector3i>::iterator dirIter; |
178 |
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std::vector<AtomInfo *>::iterator i; |
179 |
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|
180 |
|
for( dirIter = dir.begin(); dirIter != dir.end(); ++dirIter ) { |
181 |
< |
for( i = infoList.begin(); i != infoList.end(); i++ ) { |
182 |
< |
newAtomInfo = new AtomInfo(); |
183 |
< |
*newAtomInfo = *(*i); |
181 |
> |
for( i = infoList.begin(); i != infoList.end(); i++ ) { |
182 |
> |
newAtomInfo = new AtomInfo(); |
183 |
> |
*newAtomInfo = *(*i); |
184 |
|
|
185 |
< |
for( int j = 0; j < 3; j++ ) |
186 |
< |
newAtomInfo->pos[j] += (*dirIter)[0]*box(j, 0) + (*dirIter)[1]*box(j, 1) + (*dirIter)[2]*box(j, 2); |
185 |
> |
for( int j = 0; j < 3; j++ ) |
186 |
> |
newAtomInfo->pos[j] += (*dirIter)[0]*box(j, 0) + (*dirIter)[1]*box(j, 1) + (*dirIter)[2]*box(j, 2); |
187 |
|
|
188 |
< |
data->addAtomInfo(newAtomInfo); |
189 |
< |
} |
188 |
> |
data->addAtomInfo(newAtomInfo); |
189 |
> |
} |
190 |
|
} // end for(dirIter) |
191 |
< |
} |
191 |
> |
} |
192 |
|
|
193 |
< |
const std::string ReplicateVisitor::toString() { |
193 |
> |
const std::string ReplicateVisitor::toString() { |
194 |
|
char buffer[65535]; |
195 |
|
std::string result; |
196 |
|
std::set<std::string>::iterator i; |
221 |
|
result += buffer; |
222 |
|
|
223 |
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return result; |
224 |
< |
} |
224 |
> |
} |
225 |
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|
226 |
< |
//----------------------------------------------------------------------------// |
226 |
> |
//----------------------------------------------------------------------------// |
227 |
|
|
228 |
< |
XYZVisitor::XYZVisitor(SimInfo *info) : |
228 |
> |
XYZVisitor::XYZVisitor(SimInfo *info) : |
229 |
|
BaseVisitor(), seleMan(info), evaluator(info){ |
230 |
< |
this->info = info; |
231 |
< |
visitorName = "XYZVisitor"; |
230 |
> |
this->info = info; |
231 |
> |
visitorName = "XYZVisitor"; |
232 |
|
|
233 |
< |
evaluator.loadScriptString("select all"); |
233 |
> |
evaluator.loadScriptString("select all"); |
234 |
|
|
235 |
< |
if (!evaluator.isDynamic()) { |
235 |
> |
if (!evaluator.isDynamic()) { |
236 |
|
seleMan.setSelectionSet(evaluator.evaluate()); |
237 |
+ |
} |
238 |
+ |
posOnly_ = false; |
239 |
|
} |
240 |
|
|
241 |
< |
} |
232 |
< |
|
233 |
< |
XYZVisitor::XYZVisitor(SimInfo *info, const std::string& script) : |
241 |
> |
XYZVisitor::XYZVisitor(SimInfo *info, const std::string& script) : |
242 |
|
BaseVisitor(), seleMan(info), evaluator(info) { |
243 |
< |
this->info = info; |
244 |
< |
visitorName = "XYZVisitor"; |
243 |
> |
this->info = info; |
244 |
> |
visitorName = "XYZVisitor"; |
245 |
|
|
246 |
< |
evaluator.loadScriptString(script); |
246 |
> |
evaluator.loadScriptString(script); |
247 |
|
|
248 |
< |
if (!evaluator.isDynamic()) { |
248 |
> |
if (!evaluator.isDynamic()) { |
249 |
|
seleMan.setSelectionSet(evaluator.evaluate()); |
250 |
+ |
} |
251 |
+ |
posOnly_ = false; |
252 |
|
} |
243 |
– |
|
244 |
– |
} |
253 |
|
|
254 |
< |
void XYZVisitor::visit(Atom *atom) { |
254 |
> |
void XYZVisitor::visit(Atom *atom) { |
255 |
|
if (isSelected(atom)) |
256 |
< |
internalVisit(atom); |
257 |
< |
} |
256 |
> |
internalVisit(atom); |
257 |
> |
} |
258 |
|
|
259 |
< |
void XYZVisitor::visit(DirectionalAtom *datom) { |
259 |
> |
void XYZVisitor::visit(DirectionalAtom *datom) { |
260 |
|
if (isSelected(datom)) |
261 |
< |
internalVisit(datom); |
262 |
< |
} |
261 |
> |
internalVisit(datom); |
262 |
> |
} |
263 |
|
|
264 |
< |
void XYZVisitor::visit(RigidBody *rb) { |
264 |
> |
void XYZVisitor::visit(RigidBody *rb) { |
265 |
|
if (isSelected(rb)) |
266 |
< |
internalVisit(rb); |
267 |
< |
} |
266 |
> |
internalVisit(rb); |
267 |
> |
} |
268 |
|
|
269 |
< |
void XYZVisitor::update() { |
269 |
> |
void XYZVisitor::update() { |
270 |
|
//if dynamic, we need to re-evaluate the selection |
271 |
|
if (evaluator.isDynamic()) { |
272 |
< |
seleMan.setSelectionSet(evaluator.evaluate()); |
272 |
> |
seleMan.setSelectionSet(evaluator.evaluate()); |
273 |
|
} |
274 |
< |
} |
274 |
> |
} |
275 |
|
|
276 |
< |
void XYZVisitor::internalVisit(StuntDouble *sd) { |
276 |
> |
void XYZVisitor::internalVisit(StuntDouble *sd) { |
277 |
|
GenericData * data; |
278 |
|
AtomData * atomData; |
279 |
|
AtomInfo * atomInfo; |
284 |
|
data = sd->getPropertyByName("ATOMDATA"); |
285 |
|
|
286 |
|
if (data != NULL) { |
287 |
< |
atomData = dynamic_cast<AtomData *>(data); |
287 |
> |
atomData = dynamic_cast<AtomData *>(data); |
288 |
|
|
289 |
< |
if (atomData == NULL) |
290 |
< |
return; |
289 |
> |
if (atomData == NULL) |
290 |
> |
return; |
291 |
|
} else |
292 |
< |
return; |
292 |
> |
return; |
293 |
|
|
294 |
< |
for( atomInfo = atomData->beginAtomInfo(i); atomInfo; |
295 |
< |
atomInfo = atomData->nextAtomInfo(i) ) { |
296 |
< |
sprintf(buffer, |
297 |
< |
"%s%15.8f%15.8f%15.8f%15.8f%15.8f%15.8f", |
298 |
< |
atomInfo->atomTypeName.c_str(), |
299 |
< |
atomInfo->pos[0], |
300 |
< |
atomInfo->pos[1], |
301 |
< |
atomInfo->pos[2], |
302 |
< |
atomInfo->dipole[0], |
303 |
< |
atomInfo->dipole[1], |
304 |
< |
atomInfo->dipole[2]); |
305 |
< |
frame.push_back(buffer); |
294 |
> |
if (posOnly_){ |
295 |
> |
for( atomInfo = atomData->beginAtomInfo(i); atomInfo; |
296 |
> |
atomInfo = atomData->nextAtomInfo(i) ) { |
297 |
> |
sprintf(buffer, |
298 |
> |
"%s%15.8f%15.8f%15.8f", |
299 |
> |
atomInfo->atomTypeName.c_str(), |
300 |
> |
atomInfo->pos[0], |
301 |
> |
atomInfo->pos[1], |
302 |
> |
atomInfo->pos[2]); |
303 |
> |
frame.push_back(buffer); |
304 |
> |
} |
305 |
> |
}else{ |
306 |
> |
for( atomInfo = atomData->beginAtomInfo(i); atomInfo; |
307 |
> |
atomInfo = atomData->nextAtomInfo(i) ) { |
308 |
> |
sprintf(buffer, |
309 |
> |
"%s%15.8f%15.8f%15.8f%15.8f%15.8f%15.8f", |
310 |
> |
atomInfo->atomTypeName.c_str(), |
311 |
> |
atomInfo->pos[0], |
312 |
> |
atomInfo->pos[1], |
313 |
> |
atomInfo->pos[2], |
314 |
> |
atomInfo->dipole[0], |
315 |
> |
atomInfo->dipole[1], |
316 |
> |
atomInfo->dipole[2]); |
317 |
> |
frame.push_back(buffer); |
318 |
> |
} |
319 |
|
} |
320 |
< |
} |
320 |
> |
} |
321 |
|
|
322 |
< |
bool XYZVisitor::isSelected(StuntDouble *sd) { |
322 |
> |
bool XYZVisitor::isSelected(StuntDouble *sd) { |
323 |
|
return seleMan.isSelected(sd); |
324 |
< |
} |
324 |
> |
} |
325 |
|
|
326 |
< |
void XYZVisitor::writeFrame(std::ostream &outStream) { |
326 |
> |
void XYZVisitor::writeFrame(std::ostream &outStream) { |
327 |
|
std::vector<std::string>::iterator i; |
328 |
|
char buffer[1024]; |
329 |
|
|
330 |
|
if (frame.size() == 0) |
331 |
< |
std::cerr << "Current Frame does not contain any atoms" << std::endl; |
331 |
> |
std::cerr << "Current Frame does not contain any atoms" << std::endl; |
332 |
|
|
333 |
|
//total number of atoms |
334 |
|
outStream << frame.size() << std::endl; |
347 |
|
outStream << buffer << std::endl; |
348 |
|
|
349 |
|
for( i = frame.begin(); i != frame.end(); ++i ) |
350 |
< |
outStream << *i << std::endl; |
351 |
< |
} |
350 |
> |
outStream << *i << std::endl; |
351 |
> |
} |
352 |
|
|
353 |
< |
const std::string XYZVisitor::toString() { |
353 |
> |
const std::string XYZVisitor::toString() { |
354 |
|
char buffer[65535]; |
355 |
|
std::string result; |
356 |
|
|
370 |
|
result += buffer; |
371 |
|
|
372 |
|
return result; |
373 |
< |
} |
373 |
> |
} |
374 |
|
|
375 |
< |
//----------------------------------------------------------------------------// |
375 |
> |
//----------------------------------------------------------------------------// |
376 |
|
|
377 |
< |
void PrepareVisitor::internalVisit(Atom *atom) { |
377 |
> |
void PrepareVisitor::internalVisit(Atom *atom) { |
378 |
|
GenericData *data; |
379 |
|
AtomData * atomData; |
380 |
|
|
382 |
|
data = atom->getPropertyByName("VISITED"); |
383 |
|
|
384 |
|
if (data != NULL) { |
385 |
< |
atom->removeProperty("VISITED"); |
385 |
> |
atom->removeProperty("VISITED"); |
386 |
|
} |
387 |
|
|
388 |
|
//remove atomdata |
389 |
|
data = atom->getPropertyByName("ATOMDATA"); |
390 |
|
|
391 |
|
if (data != NULL) { |
392 |
< |
atomData = dynamic_cast<AtomData *>(data); |
392 |
> |
atomData = dynamic_cast<AtomData *>(data); |
393 |
|
|
394 |
< |
if (atomData != NULL) |
395 |
< |
atom->removeProperty("ATOMDATA"); |
394 |
> |
if (atomData != NULL) |
395 |
> |
atom->removeProperty("ATOMDATA"); |
396 |
|
} |
397 |
< |
} |
397 |
> |
} |
398 |
|
|
399 |
< |
void PrepareVisitor::internalVisit(RigidBody *rb) { |
399 |
> |
void PrepareVisitor::internalVisit(RigidBody *rb) { |
400 |
|
GenericData* data; |
401 |
|
AtomData* atomData; |
402 |
|
std::vector<Atom *> myAtoms; |
406 |
|
data = rb->getPropertyByName("VISITED"); |
407 |
|
|
408 |
|
if (data != NULL) { |
409 |
< |
rb->removeProperty("VISITED"); |
409 |
> |
rb->removeProperty("VISITED"); |
410 |
|
} |
411 |
|
|
412 |
|
//remove atomdata |
413 |
|
data = rb->getPropertyByName("ATOMDATA"); |
414 |
|
|
415 |
|
if (data != NULL) { |
416 |
< |
atomData = dynamic_cast<AtomData *>(data); |
416 |
> |
atomData = dynamic_cast<AtomData *>(data); |
417 |
|
|
418 |
< |
if (atomData != NULL) |
419 |
< |
rb->removeProperty("ATOMDATA"); |
418 |
> |
if (atomData != NULL) |
419 |
> |
rb->removeProperty("ATOMDATA"); |
420 |
|
} |
421 |
|
|
422 |
|
myAtoms = rb->getAtoms(); |
423 |
|
|
424 |
|
for( atomIter = myAtoms.begin(); atomIter != myAtoms.end(); ++atomIter ) |
425 |
< |
internalVisit(*atomIter); |
426 |
< |
} |
425 |
> |
internalVisit(*atomIter); |
426 |
> |
} |
427 |
|
|
428 |
< |
const std::string PrepareVisitor::toString() { |
429 |
< |
char buffer[65535]; |
430 |
< |
std::string result; |
428 |
> |
const std::string PrepareVisitor::toString() { |
429 |
> |
char buffer[65535]; |
430 |
> |
std::string result; |
431 |
|
|
432 |
< |
sprintf(buffer, |
433 |
< |
"------------------------------------------------------------------\n"); |
434 |
< |
result += buffer; |
432 |
> |
sprintf(buffer, |
433 |
> |
"------------------------------------------------------------------\n"); |
434 |
> |
result += buffer; |
435 |
|
|
436 |
< |
sprintf(buffer, "Visitor name: %s", visitorName.c_str()); |
437 |
< |
result += buffer; |
436 |
> |
sprintf(buffer, "Visitor name: %s", visitorName.c_str()); |
437 |
> |
result += buffer; |
438 |
|
|
439 |
< |
sprintf(buffer, |
440 |
< |
"Visitor Description: prepare for operation of other vistors\n"); |
441 |
< |
result += buffer; |
439 |
> |
sprintf(buffer, |
440 |
> |
"Visitor Description: prepare for operation of other vistors\n"); |
441 |
> |
result += buffer; |
442 |
|
|
443 |
< |
sprintf(buffer, |
444 |
< |
"------------------------------------------------------------------\n"); |
445 |
< |
result += buffer; |
443 |
> |
sprintf(buffer, |
444 |
> |
"------------------------------------------------------------------\n"); |
445 |
> |
result += buffer; |
446 |
|
|
447 |
< |
return result; |
448 |
< |
} |
447 |
> |
return result; |
448 |
> |
} |
449 |
|
|
450 |
< |
//----------------------------------------------------------------------------// |
450 |
> |
//----------------------------------------------------------------------------// |
451 |
|
|
452 |
< |
WaterTypeVisitor::WaterTypeVisitor() { |
452 |
> |
WaterTypeVisitor::WaterTypeVisitor() { |
453 |
|
visitorName = "WaterTypeVisitor"; |
454 |
|
waterTypeList.insert("TIP3P_RB_0"); |
455 |
|
waterTypeList.insert("TIP4P_RB_0"); |
456 |
|
waterTypeList.insert("TIP5P_RB_0"); |
457 |
|
waterTypeList.insert("SPCE_RB_0"); |
458 |
< |
} |
458 |
> |
} |
459 |
|
|
460 |
< |
void WaterTypeVisitor::visit(RigidBody *rb) { |
460 |
> |
void WaterTypeVisitor::visit(RigidBody *rb) { |
461 |
|
std::string rbName; |
462 |
|
std::vector<Atom *> myAtoms; |
463 |
|
std::vector<Atom *>::iterator atomIter; |
469 |
|
rbName = rb->getType(); |
470 |
|
|
471 |
|
if (waterTypeList.find(rbName) != waterTypeList.end()) { |
472 |
< |
myAtoms = rb->getAtoms(); |
472 |
> |
myAtoms = rb->getAtoms(); |
473 |
|
|
474 |
< |
for( atomIter = myAtoms.begin(); atomIter != myAtoms.end(); |
475 |
< |
++atomIter ) { |
476 |
< |
data = (*atomIter)->getPropertyByName("ATOMDATA"); |
474 |
> |
for( atomIter = myAtoms.begin(); atomIter != myAtoms.end(); |
475 |
> |
++atomIter ) { |
476 |
> |
data = (*atomIter)->getPropertyByName("ATOMDATA"); |
477 |
|
|
478 |
< |
if (data != NULL) { |
479 |
< |
atomData = dynamic_cast<AtomData *>(data); |
478 |
> |
if (data != NULL) { |
479 |
> |
atomData = dynamic_cast<AtomData *>(data); |
480 |
|
|
481 |
< |
if (atomData == NULL) |
482 |
< |
continue; |
483 |
< |
} else |
484 |
< |
continue; |
481 |
> |
if (atomData == NULL) |
482 |
> |
continue; |
483 |
> |
} else |
484 |
> |
continue; |
485 |
|
|
486 |
< |
for( atomInfo = atomData->beginAtomInfo(i); atomInfo; |
487 |
< |
atomInfo = atomData->nextAtomInfo(i) ) { |
488 |
< |
atomInfo->atomTypeName = trimmedName(atomInfo->atomTypeName); |
489 |
< |
} //end for(atomInfo) |
490 |
< |
} //end for(atomIter) |
486 |
> |
for( atomInfo = atomData->beginAtomInfo(i); atomInfo; |
487 |
> |
atomInfo = atomData->nextAtomInfo(i) ) { |
488 |
> |
atomInfo->atomTypeName = trimmedName(atomInfo->atomTypeName); |
489 |
> |
} //end for(atomInfo) |
490 |
> |
} //end for(atomIter) |
491 |
|
} //end if (waterTypeList.find(rbName) != waterTypeList.end()) |
492 |
< |
} |
492 |
> |
} |
493 |
|
|
494 |
|
std::string WaterTypeVisitor::trimmedName(const std::string&atomTypeName) { |
495 |
|
return atomTypeName.substr(0, atomTypeName.find('_')); |
496 |
|
} |
497 |
|
|
498 |
< |
const std::string WaterTypeVisitor::toString() { |
498 |
> |
const std::string WaterTypeVisitor::toString() { |
499 |
|
char buffer[65535]; |
500 |
|
std::string result; |
501 |
|
|
515 |
|
result += buffer; |
516 |
|
|
517 |
|
return result; |
518 |
< |
} |
518 |
> |
} |
519 |
|
|
520 |
|
} //namespace oopse |