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Comparing trunk/src/visitors/AtomVisitor.cpp (file contents):
Revision 246 by gezelter, Wed Jan 12 22:41:40 2005 UTC vs.
Revision 275 by tim, Wed Jan 26 15:15:09 2005 UTC

# Line 75 | Line 75 | bool SSDAtomVisitor::isSSDAtom(const std::string&atomT
75   }
76  
77   bool SSDAtomVisitor::isSSDAtom(const std::string&atomType) {
78 <    std::vector<std::string>::iterator strIter;
79 <
80 <    for( strIter = ssdAtomType.begin(); strIter != ssdAtomType.end();
81 <        ++strIter )
82 <  if (*strIter == atomType)
83 <      return true;
84 <
85 <    return false;
78 >    std::set<std::string>::iterator strIter;
79 >    strIter = ssdAtomType.find(atomType);
80 >    return strIter != ssdAtomType.end() ? true : false;
81   }
82  
83   void SSDAtomVisitor::visit(DirectionalAtom *datom) {
84 <    std::vector<AtomInfo *>atoms;
84 >    std::vector<AtomInfo*>atoms;
85  
86      //we need to convert SSD into 4 differnet atoms
87      //one oxygen atom, two hydrogen atoms and one pseudo atom which is the center of the mass
# Line 220 | Line 215 | const std::string SSDAtomVisitor::toString() {
215      return result;
216   }
217  
218 < bool LinearAtomVisitor::isLinearAtom(const string& atomType){
219 <  vector<string>::iterator strIter;
220 <  
221 <  for(strIter = linearAtomType.begin(); strIter != linearAtomType.end();
222 <      ++strIter)
228 <    if(*strIter == atomType)
229 <      return true;
230 <  
231 <  return false;  
218 > bool LinearAtomVisitor::isLinearAtom(const std::string& atomType){
219 >    std::set<std::string>::iterator strIter;
220 >    strIter = linearAtomType.find(atomType);
221 >
222 >    return strIter != linearAtomType.end() ? true : false;
223   }
224  
225   void LinearAtomVisitor::visit(DirectionalAtom* datom){
226 +    std::vector<AtomInfo*> atoms;
227 +    //we need to convert linear into 4 different atoms
228 +    Vector3d c1(0.0, 0.0, -1.8);
229 +    Vector3d c2(0.0, 0.0, -0.6);
230 +    Vector3d c3(0.0, 0.0,  0.6);
231 +    Vector3d c4(0.0, 0.0,  1.8);
232 +    RotMat3x3d rotMatrix;
233 +    RotMat3x3d rotTrans;
234 +    AtomInfo* atomInfo;
235 +    Vector3d pos;
236 +    Vector3d newVec;
237 +    Quat4d q;
238 +    AtomData* atomData;
239 +    GenericData* data;
240 +    bool haveAtomData;
241  
242 <  vector<AtomInfo*> atoms;
242 >    //if atom is not SSD atom, just skip it
243 >    if(!isLinearAtom(datom->getType()))
244 >        return;
245  
246 <  //we need to convert linear into 4 different atoms
247 <  double c1[3] = {0.0, 0.0, -1.8};
248 <  double c2[3] = {0.0, 0.0, -0.6};
249 <  double c3[3] = {0.0, 0.0,  0.6};
250 <  double c4[3] = {0.0, 0.0,  1.8};
251 <  double rotMatrix[3][3];
252 <  double rotTrans[3][3];
253 <  AtomInfo* atomInfo;
254 <  double pos[3];
255 <  double newVec[3];
256 <  double q[4];
257 <  AtomData* atomData;
258 <  GenericData* data;
251 <  bool haveAtomData;
252 <  
253 <  //if atom is not SSD atom, just skip it
254 <  if(!isLinearAtom(datom->getType()))
255 <    return;
256 <  
257 <  data = datom->getProperty("ATOMDATA");
258 <  if(data != NULL){
259 <
260 <    atomData = dynamic_cast<AtomData*>(data);  
261 <    if(atomData == NULL){
262 <      cerr << "can not get Atom Data from " << datom->getType() << endl;
263 <      atomData = new AtomData;
264 <      haveAtomData = false;      
246 >    data = datom->getPropertyByName("ATOMDATA");
247 >    if(data != NULL){
248 >        atomData = dynamic_cast<AtomData*>(data);  
249 >        if(atomData == NULL){
250 >            std::cerr << "can not get Atom Data from " << datom->getType() << std::endl;
251 >            atomData = new AtomData;
252 >            haveAtomData = false;      
253 >        } else {
254 >            haveAtomData = true;
255 >        }
256 >    } else {
257 >        atomData = new AtomData;
258 >        haveAtomData = false;
259      }
266 –    else
267 –      haveAtomData = true;
268 –  }
269 –  else{
270 –    atomData = new AtomData;
271 –    haveAtomData = false;
272 –  }
260    
261    
262 <  datom->getPos(pos);
263 <  datom->getQ(q);
264 <  datom->getA(rotMatrix);
262 >    pos = datom->getPos();
263 >    q = datom->getQ();
264 >    rotMatrix = datom->getA();
265  
266 <  // We need A^T to convert from body-fixed to space-fixed:
267 <  transposeMat3(rotMatrix, rotTrans);
281 <  
282 <  matVecMul3(rotTrans, c1, newVec);
283 <  atomInfo = new AtomInfo;
284 <  atomInfo->AtomType = "C";
285 <  atomInfo->pos[0] = pos[0] + newVec[0];
286 <  atomInfo->pos[1] = pos[1] + newVec[1];
287 <  atomInfo->pos[2] = pos[2] + newVec[2];
288 <  atomInfo->dipole[0] = 0.0;
289 <  atomInfo->dipole[1] = 0.0;
290 <  atomInfo->dipole[2] = 0.0;
291 <  atomData->addAtomInfo(atomInfo);
266 >    // We need A^T to convert from body-fixed to space-fixed:  
267 >    rotTrans = rotMatrix.transpose();
268  
269 <  matVecMul3(rotTrans, c2, newVec);
270 <  atomInfo = new AtomInfo;
271 <  atomInfo->AtomType = "C";
272 <  atomInfo->pos[0] = pos[0] + newVec[0];
273 <  atomInfo->pos[1] = pos[1] + newVec[1];
274 <  atomInfo->pos[2] = pos[2] + newVec[2];
275 <  atomInfo->dipole[0] = 0.0;
276 <  atomInfo->dipole[1] = 0.0;
277 <  atomInfo->dipole[2] = 0.0;
278 <  atomData->addAtomInfo(atomInfo);
269 >    newVec = rotTrans * c1;
270 >    atomInfo = new AtomInfo;
271 >    atomInfo->AtomType = "C";
272 >    atomInfo->pos[0] = pos[0] + newVec[0];
273 >    atomInfo->pos[1] = pos[1] + newVec[1];
274 >    atomInfo->pos[2] = pos[2] + newVec[2];
275 >    atomInfo->dipole[0] = 0.0;
276 >    atomInfo->dipole[1] = 0.0;
277 >    atomInfo->dipole[2] = 0.0;
278 >    atomData->addAtomInfo(atomInfo);
279  
280 <  matVecMul3(rotTrans, c3, newVec);
281 <  atomInfo = new AtomInfo;
282 <  atomInfo->AtomType = "C";
283 <  atomInfo->pos[0] = pos[0] + newVec[0];
284 <  atomInfo->pos[1] = pos[1] + newVec[1];
285 <  atomInfo->pos[2] = pos[2] + newVec[2];
286 <  atomInfo->dipole[0] = 0.0;
287 <  atomInfo->dipole[1] = 0.0;
288 <  atomInfo->dipole[2] = 0.0;
289 <  atomData->addAtomInfo(atomInfo);
280 >    newVec = rotTrans * c2;
281 >    atomInfo = new AtomInfo;
282 >    atomInfo->AtomType = "C";
283 >    atomInfo->pos[0] = pos[0] + newVec[0];
284 >    atomInfo->pos[1] = pos[1] + newVec[1];
285 >    atomInfo->pos[2] = pos[2] + newVec[2];
286 >    atomInfo->dipole[0] = 0.0;
287 >    atomInfo->dipole[1] = 0.0;
288 >    atomInfo->dipole[2] = 0.0;
289 >    atomData->addAtomInfo(atomInfo);
290  
291 <  matVecMul3(rotTrans, c4, newVec);
292 <  atomInfo = new AtomInfo;
293 <  atomInfo->AtomType = "C";
294 <  atomInfo->pos[0] = pos[0] + newVec[0];
295 <  atomInfo->pos[1] = pos[1] + newVec[1];
296 <  atomInfo->pos[2] = pos[2] + newVec[2];
297 <  atomInfo->dipole[0] = 0.0;
298 <  atomInfo->dipole[1] = 0.0;
299 <  atomInfo->dipole[2] = 0.0;
300 <  atomData->addAtomInfo(atomInfo);
291 >    newVec = rotTrans * c3;
292 >    atomInfo = new AtomInfo;
293 >    atomInfo->AtomType = "C";
294 >    atomInfo->pos[0] = pos[0] + newVec[0];
295 >    atomInfo->pos[1] = pos[1] + newVec[1];
296 >    atomInfo->pos[2] = pos[2] + newVec[2];
297 >    atomInfo->dipole[0] = 0.0;
298 >    atomInfo->dipole[1] = 0.0;
299 >    atomInfo->dipole[2] = 0.0;
300 >    atomData->addAtomInfo(atomInfo);
301  
302 <  //add atom data into atom's property
302 >    newVec = rotTrans * c4;
303 >    atomInfo = new AtomInfo;
304 >    atomInfo->AtomType = "C";
305 >    atomInfo->pos[0] = pos[0] + newVec[0];
306 >    atomInfo->pos[1] = pos[1] + newVec[1];
307 >    atomInfo->pos[2] = pos[2] + newVec[2];
308 >    atomInfo->dipole[0] = 0.0;
309 >    atomInfo->dipole[1] = 0.0;
310 >    atomInfo->dipole[2] = 0.0;
311 >    atomData->addAtomInfo(atomInfo);
312  
313 <  if(!haveAtomData){
329 <    atomData->setID("ATOMDATA");
330 <    datom->addProperty(atomData);
331 <  }
313 >    //add atom data into atom's property
314  
315 <  setVisited(datom);
315 >    if(!haveAtomData){
316 >        atomData->setID("ATOMDATA");
317 >        datom->addProperty(atomData);
318 >    }
319  
320 +    setVisited(datom);
321 +
322   }
323  
324 < const string LinearAtomVisitor::toString(){
324 > const std::string LinearAtomVisitor::toString(){
325    char buffer[65535];
326 <  string result;
326 >  std::string result;
327    
328    sprintf(buffer ,"------------------------------------------------------------------\n");
329    result += buffer;
# Line 394 | Line 381 | void DefaultAtomVisitor::visit(DirectionalAtom *datom)
381          return;
382  
383      pos = datom->getPos();
384 <    u = datom->getElectroFrame().getColumn(3);
384 >    u = datom->getElectroFrame().getColumn(2);
385  
386      atomData = new AtomData;
387      atomData->setID("ATOMDATA");

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