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root/group/trunk/OOPSE/utils/Dump2XYZ.cpp
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Comparing trunk/OOPSE/utils/Dump2XYZ.cpp (file contents):
Revision 1118 by tim, Mon Apr 19 03:52:27 2004 UTC vs.
Revision 1119 by tim, Mon Apr 19 17:44:48 2004 UTC

# Line 25 | Line 25 | int main(int argc, char* argv[]){
25    Molecule* mol;  
26    vector<StuntDouble*> integrableObjects;
27    vector<StuntDouble*>::iterator iter;
28 +  vector<RigidBody*> myRigidBodies;
29 +  vector<RigidBody*>::iterator rbIter;
30    
31    CompositeVisitor* compositeVisitor;
32    SSDAtomVisitor* ssdVisitor;
# Line 98 | Line 100 | int main(int argc, char* argv[]){
100    }
101  
102    //creat RigidBody Visitor
103 <  lipidVisitor = new LipidHeadVisitor(info);
103 >  //lipidVisitor = new LipidHeadVisitor(info);
104  
105    //adding names of lipid head group
106 <  lipidVisitor->addLipidHeadName("PC_RB_0");
107 <  lipidVisitor->addLipidHeadName("PE_RB_0");
106 >  //lipidVisitor->addLipidHeadName("PC_RB_0");
107 >  //lipidVisitor->addLipidHeadName("PE_RB_0");
108  
109 <  compositeVisitor->addVisitor(lipidVisitor, 900);
109 >  //compositeVisitor->addVisitor(lipidVisitor, 900);
110  
111    //creat SSD atom visitor
112 <  ssdVisitor = new SSDAtomVisitor(info);
113 <  compositeVisitor->addVisitor(ssdVisitor, 800);
112 >  //ssdVisitor = new SSDAtomVisitor(info);
113 >  //compositeVisitor->addVisitor(ssdVisitor, 800);
114  
115    //creat default atom visitor
116    defaultAtomVisitor = new DefaultAtomVisitor(info);
117 <  compositeVisitor->addVisitor(ssdVisitor, 700);
117 >  compositeVisitor->addVisitor(defaultAtomVisitor, 700);
118  
119    //create ZconsVisitor
120    if(args_info.replace_given){
# Line 141 | Line 143 | int main(int argc, char* argv[]){
143  
144    //creat xyzVisitor
145    xyzVisitor = new XYZVisitor(info);
146 <  compositeVisitor->addVisitor(wrappingVisitor, 300);
146 >  compositeVisitor->addVisitor(xyzVisitor, 300);
147  
148 +  cout << compositeVisitor->toString();
149  
150    //creat prepareVisitor
151    prepareVisitor = new PrepareVisitor();
# Line 157 | Line 160 | int main(int argc, char* argv[]){
160      dumpReader->readFrame(info, i);
161  
162      mol = info->molecules;
163 +
164 +    //update atoms of rigidbody
165 +    for(int j = 0; j < info->n_mol; j++){
166 +      myRigidBodies = mol[j].getMyRigidBodies();
167 +
168 +      for(rbIter = myRigidBodies.begin(); rbIter != myRigidBodies.end(); ++rbIter)
169 +        (*rbIter)->updateAtoms();
170 +    }    
171 +
172      
173      //prepare visit
174      for(int j = 0; j < info->n_mol; j++){
175 <      integrableObjects = mol[i].getIntegrableObjects();
175 >      integrableObjects = mol[j].getIntegrableObjects();
176  
177        for(iter = integrableObjects.begin(); iter != integrableObjects.end(); ++iter)
178          (*iter)->accept(prepareVisitor);
# Line 171 | Line 183 | int main(int argc, char* argv[]){
183      
184      //visit stuntdouble
185      for(int j = 0; j < info->n_mol; j++){
186 <      integrableObjects = mol[i].getIntegrableObjects();
186 >      integrableObjects = mol[j].getIntegrableObjects();
187  
188        for(iter = integrableObjects.begin(); iter != integrableObjects.end(); ++iter)
189          (*iter)->accept(compositeVisitor);

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