[ViewVC] Diff of: OpenMD/branches/development/src/visitors/AtomVisitor.cpp

Comparing trunk/src/visitors/AtomVisitor.cpp (file contents):
Revision 132 by tim, Thu Oct 21 16:22:01 2004 UTC vs.
Revision 211 by chrisfen, Fri Nov 5 21:45:14 2004 UTC

+  return result;
-+
+bool LinearAtomVisitor::isLinearAtom(const string& atomType){
-+
+  vector<string>::iterator strIter;
-+
-+
+  for(strIter = linearAtomType.begin(); strIter != linearAtomType.end();
-+
+      ++strIter)
-+
+    if(*strIter == atomType)
-+
+      return true;
-+
-+
+  return false;
-+
+}
-+
-+
+void LinearAtomVisitor::visit(DirectionalAtom* datom){
-+
-+
+  vector<AtomInfo*> atoms;
-+
-+
+  //we need to convert linear into 4 different atoms
-+
+  double c1[3] = {0.0, 0.0, -1.8};
-+
+  double c2[3] = {0.0, 0.0, -0.6};
-+
+  double c3[3] = {0.0, 0.0,  0.6};
-+
+  double c4[3] = {0.0, 0.0,  1.8};
-+
+  double rotMatrix[3][3];
-+
+  double rotTrans[3][3];
-+
+  AtomInfo* atomInfo;
-+
+  double pos[3];
-+
+  double newVec[3];
-+
+  double q[4];
-+
+  AtomData* atomData;
-+
+  GenericData* data;
-+
+  bool haveAtomData;
-+
-+
+  //if atom is not SSD atom, just skip it
-+
+  if(!isLinearAtom(datom->getType()))
-+
+    return;
-+
-+
+  data = datom->getProperty("ATOMDATA");
-+
+  if(data != NULL){
-+
-+
+    atomData = dynamic_cast<AtomData*>(data);
-+
+    if(atomData == NULL){
-+
+      cerr << "can not get Atom Data from " << datom->getType() << endl;
-+
+      atomData = new AtomData;
-+
+      haveAtomData = false;
-+
+    }
-+
+    else
-+
+      haveAtomData = true;
-+
+  }
-+
+  else{
-+
+    atomData = new AtomData;
-+
+    haveAtomData = false;
-+
+  }
-+
-+
-+
+  datom->getPos(pos);
-+
+  datom->getQ(q);
-+
+  datom->getA(rotMatrix);
-+
-+
+  // We need A^T to convert from body-fixed to space-fixed:
-+
+  transposeMat3(rotMatrix, rotTrans);
-+
-+
+  matVecMul3(rotTrans, c1, newVec);
-+
+  atomInfo = new AtomInfo;
-+
+  atomInfo->AtomType = "C";
-+
+  atomInfo->pos[0] = pos[0] + newVec[0];
-+
+  atomInfo->pos[1] = pos[1] + newVec[1];
-+
+  atomInfo->pos[2] = pos[2] + newVec[2];
-+
+  atomInfo->dipole[0] = 0.0;
-+
+  atomInfo->dipole[1] = 0.0;
-+
+  atomInfo->dipole[2] = 0.0;
-+
+  atomData->addAtomInfo(atomInfo);
-+
-+
+  matVecMul3(rotTrans, c2, newVec);
-+
+  atomInfo = new AtomInfo;
-+
+  atomInfo->AtomType = "C";
-+
+  atomInfo->pos[0] = pos[0] + newVec[0];
-+
+  atomInfo->pos[1] = pos[1] + newVec[1];
-+
+  atomInfo->pos[2] = pos[2] + newVec[2];
-+
+  atomInfo->dipole[0] = 0.0;
-+
+  atomInfo->dipole[1] = 0.0;
-+
+  atomInfo->dipole[2] = 0.0;
-+
+  atomData->addAtomInfo(atomInfo);
-+
-+
+  matVecMul3(rotTrans, c3, newVec);
-+
+  atomInfo = new AtomInfo;
-+
+  atomInfo->AtomType = "C";
-+
+  atomInfo->pos[0] = pos[0] + newVec[0];
-+
+  atomInfo->pos[1] = pos[1] + newVec[1];
-+
+  atomInfo->pos[2] = pos[2] + newVec[2];
-+
+  atomInfo->dipole[0] = 0.0;
-+
+  atomInfo->dipole[1] = 0.0;
-+
+  atomInfo->dipole[2] = 0.0;
-+
+  atomData->addAtomInfo(atomInfo);
-+
-+
+  matVecMul3(rotTrans, c4, newVec);
-+
+  atomInfo = new AtomInfo;
-+
+  atomInfo->AtomType = "C";
-+
+  atomInfo->pos[0] = pos[0] + newVec[0];
-+
+  atomInfo->pos[1] = pos[1] + newVec[1];
-+
+  atomInfo->pos[2] = pos[2] + newVec[2];
-+
+  atomInfo->dipole[0] = 0.0;
-+
+  atomInfo->dipole[1] = 0.0;
-+
+  atomInfo->dipole[2] = 0.0;
-+
+  atomData->addAtomInfo(atomInfo);
-+
-+
+  //add atom data into atom's property
-+
-+
+  if(!haveAtomData){
-+
+    atomData->setID("ATOMDATA");
-+
+    datom->addProperty(atomData);
-+
+  }
-+
-+
+  setVisited(datom);
-+
-+
+}
-+
-+
+const string LinearAtomVisitor::toString(){
-+
+  char buffer[65535];
-+
+  string result;
-+
-+
+  sprintf(buffer ,"------------------------------------------------------------------\n");
-+
+  result += buffer;
-+
-+
+  sprintf(buffer ,"Visitor name: %s\n", visitorName.c_str());
-+
+  result += buffer;
-+
-+
+  sprintf(buffer , "Visitor Description: Convert linear into 4 different atoms\n");
-+
+  result += buffer;
-+
-+
+  sprintf(buffer ,"------------------------------------------------------------------\n");
-+
+  result += buffer;
-+
-+
+  return result;
-+
+}
-+
+//----------------------------------------------------------------------------//
+void DefaultAtomVisitor::visit(Atom* atom){

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Comparing trunk/src/visitors/AtomVisitor.cpp (file contents): Revision 132 by tim, Thu Oct 21 16:22:01 2004 UTC vs. Revision 211 by chrisfen, Fri Nov 5 21:45:14 2004 UTC

Diff Legend

Comparing trunk/src/visitors/AtomVisitor.cpp (file contents):
Revision 132 by tim, Thu Oct 21 16:22:01 2004 UTC vs.
Revision 211 by chrisfen, Fri Nov 5 21:45:14 2004 UTC