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#include "OtherVisitor.hpp" |
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#include "DirectionalAtom.hpp" |
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#include "RigidBody.hpp" |
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#include "Molecule.hpp" |
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#include "SimInfo.hpp" |
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//----------------------------------------------------------------------------// |
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void IgnoreVisitor::visit(Atom* atom){ |
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if(isIgnoreType(atom->getType())) |
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internalVisit(atom); |
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} |
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|
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void IgnoreVisitor::visit(DirectionalAtom* datom){ |
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if(isIgnoreType(datom->getType())) |
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internalVisit(datom); |
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} |
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|
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void IgnoreVisitor::visit(RigidBody* rb){ |
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if(isIgnoreType(rb->getType())) |
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internalVisit(rb); |
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} |
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|
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bool IgnoreVisitor::isIgnoreType(const string& name){ |
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return itList.find(name) != itList.end() ? true : false; |
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} |
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|
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void IgnoreVisitor::internalVisit(StuntDouble* sd){ |
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GenericData* data; |
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data = sd->getProperty("IGNORE"); |
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|
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//if this stuntdoulbe is already marked as ignore just skip it |
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if (data == NULL){ |
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data = new GenericData; |
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data->setID("IGNORE"); |
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sd->addProperty(data); |
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} |
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|
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} |
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|
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const string IgnoreVisitor::toString(){ |
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char buffer[65535]; |
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string result; |
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set<string>::iterator i; |
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|
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sprintf(buffer ,"------------------------------------------------------------------\n"); |
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result += buffer; |
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|
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sprintf(buffer ,"Visitor name: %s", visitorName.c_str()); |
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result += buffer; |
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|
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//print the ignore type list |
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sprintf(buffer , "Ignore type list contains below types:\n"); |
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result += buffer; |
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|
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for(i = itList.begin(); i != itList.end(); ++i){ |
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sprintf(buffer ,"%s,\t", i->c_str()); |
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result += buffer; |
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|
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} |
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sprintf(buffer ,"\n"); |
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result += buffer; |
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|
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sprintf(buffer ,"------------------------------------------------------------------\n"); |
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result += buffer; |
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|
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return buffer; |
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} |
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|
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//----------------------------------------------------------------------------// |
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|
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void WrappingVisitor::visit(Atom* atom){ |
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internalVisit(atom); |
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} |
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void WrappingVisitor::visit(DirectionalAtom* datom){ |
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internalVisit(datom); |
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} |
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|
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void WrappingVisitor::visit(RigidBody* rb){ |
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internalVisit(rb); |
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} |
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|
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void WrappingVisitor::internalVisit(StuntDouble* sd){ |
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GenericData* data; |
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AtomData* atomData; |
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AtomInfo* atomInfo; |
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double pos[3]; |
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vector<AtomInfo*>::iterator i; |
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|
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data = sd->getProperty("ATOMDATA"); |
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if(data != NULL) |
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atomData = dynamic_cast<AtomData*>(data); |
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if(atomData == NULL) |
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return; |
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else |
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return; |
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|
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for(atomInfo = atomData->beginAtomInfo(i); atomInfo != NULL; atomData->nextAtomInfo(i)) |
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info->wrapVector(atomInfo->pos); |
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|
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} |
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|
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//----------------------------------------------------------------------------// |
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|
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ReplicateVisitor::ReplicateVisitor(SimInfo* info, IntVec3 replicateOpt) : BaseVisitor(){ |
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this->info = info; |
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visitorName = "ReplicateVisitor"; |
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this->replicateOpt = replicateOpt; |
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//generate the replicate directions |
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for(int i = 0; i < replicateOpt[0]; i ++) |
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for(int j = 0; i < replicateOpt[1]; j ++) |
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for(int k = 0; i < replicateOpt[2]; k ++) |
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//skip original frame |
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if(i == 0 && j ==0 && k ==0) |
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continue; |
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else |
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dir.push_back(IntVec3(i, j, k)); |
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|
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} |
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void ReplicateVisitor::visit(Atom* atom){ |
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internalVisit(atom); |
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} |
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void ReplicateVisitor::visit(DirectionalAtom* datom){ |
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internalVisit(datom); |
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} |
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|
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void ReplicateVisitor::visit(RigidBody* rb){ |
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internalVisit(rb); |
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} |
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|
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void ReplicateVisitor::internalVisit(StuntDouble* sd){ |
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GenericData* data; |
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AtomData* atomData; |
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AtomInfo* atomInfo; |
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double box[3][3]; |
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vector<AtomInfo*> atomInfoList; |
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IntVec3 dir; |
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|
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//if there is not atom data, just skip it |
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data = sd->getProperty("ATOMDATA"); |
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if(data != NULL) |
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atomData = dynamic_cast<AtomData*>(data); |
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if(atomData == NULL) |
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return; |
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else |
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return; |
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|
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|
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info->getBoxM(box); |
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|
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atomInfoList = atomData->getData(); |
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|
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replicate(atomInfoList, atomData, box); |
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|
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} |
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|
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void ReplicateVisitor::replicate(vector<AtomInfo*>& infoList, AtomData* data, double boxM[3][3]){ |
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AtomInfo * newAtomInfo; |
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vector<IntVec3>::iterator dirIter; |
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vector<AtomInfo*>::iterator i; |
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|
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for(dirIter = dir.begin(); dirIter != dir.end(); ++dirIter){ |
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for(i = infoList.begin(); i != infoList.end(); i++){ |
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newAtomInfo = new AtomInfo; |
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*newAtomInfo = *(*i); |
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|
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for(int j = 0; j < 3; j++) |
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newAtomInfo->pos[j] += (*dirIter)[0] * boxM[j][0] + (*dirIter)[1]* boxM[j][1] + (*dirIter)[2] * boxM[j][2]; |
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|
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data->addAtomInfo(newAtomInfo); |
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} |
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}// end for(dirIter) |
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} |
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|
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const string ReplicateVisitor::toString(){ |
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char buffer[65535]; |
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string result; |
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set<string>::iterator i; |
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|
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sprintf(buffer ,"------------------------------------------------------------------\n"); |
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result += buffer; |
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|
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sprintf(buffer ,"Visitor name: %s", visitorName.c_str()); |
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result += buffer; |
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|
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//print the replicate direction |
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sprintf(buffer , "repeatX = %d:\n", replicateOpt[0]); |
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result += buffer; |
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|
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sprintf(buffer , "repeatY = %d:\n", replicateOpt[1]); |
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result += buffer; |
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|
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sprintf(buffer , "repeatZ = %d:\n", replicateOpt[2]); |
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result += buffer; |
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|
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|
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sprintf(buffer,"------------------------------------------------------------------\n"); |
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result += buffer; |
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|
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return result; |
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} |
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|
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//----------------------------------------------------------------------------// |
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|
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XYZVisitor::XYZVisitor(SimInfo* info, bool printDipole) : BaseVisitor(){ |
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this->info = info; |
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visitorName = "XYZVisitor"; |
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this->printDipole = printDipole; |
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} |
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|
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void XYZVisitor::visit(Atom* atom){ |
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if(!isIgnore(atom)) |
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internalVisit(atom); |
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} |
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|
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void XYZVisitor::visit(DirectionalAtom* datom){ |
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if(!isIgnore(datom)) |
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internalVisit(datom); |
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} |
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|
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void XYZVisitor::visit(RigidBody* rb){ |
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if(!isIgnore(rb)) |
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internalVisit(rb); |
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|
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} |
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|
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void XYZVisitor::internalVisit(StuntDouble* sd){ |
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GenericData* data; |
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AtomData* atomData; |
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AtomInfo* atomInfo; |
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vector<AtomInfo*>::iterator i; |
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char buffer[1024]; |
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|
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//if there is not atom data, just skip it |
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data = sd->getProperty("ATOMDATA"); |
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if(data != NULL){ |
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atomData = dynamic_cast<AtomData*>(data); |
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if(atomData == NULL) |
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return; |
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} |
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else |
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return; |
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|
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for(atomInfo = atomData->beginAtomInfo(i); atomInfo; atomInfo = atomData->nextAtomInfo(i)){ |
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|
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if(printDipole) |
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sprintf(buffer, "%s%15.8f%15.8f%15.8f%15.8f%15.8f%15.8f", |
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atomInfo->AtomType.c_str(), |
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atomInfo->pos[0], |
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atomInfo->pos[1], |
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atomInfo->pos[2], |
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atomInfo->dipole[0], |
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atomInfo->dipole[1], |
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atomInfo->dipole[2]); |
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else |
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sprintf(buffer, "%s%15.8f%15.8f%15.8f", |
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atomInfo->AtomType.c_str(), |
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atomInfo->pos[0], |
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atomInfo->pos[1], |
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atomInfo->pos[2]); |
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} |
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|
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frame.push_back(buffer); |
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|
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} |
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|
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bool XYZVisitor::isIgnore(StuntDouble* sd){ |
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GenericData* data; |
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|
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data = sd->getProperty("IGNORE"); |
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return data ==NULL ? false : true; |
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} |
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|
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void XYZVisitor::writeFrame(ostream& outStream){ |
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vector<string>::iterator i; |
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double box[3][3]; |
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char buffer[1024]; |
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|
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if(frame.size() == 0) |
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cerr << "Current Frame does not contain any atoms" << endl; |
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|
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//total number of atoms |
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outStream << frame.size() << endl; |
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|
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//write comment line |
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info->getBoxM(box); |
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sprintf(buffer,"%15.8f;%15.8f%15.8f%15.8f;%15.8f%15.8f%15.8f;%15.8f%15.8f%15.8f", |
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info->getTime(), |
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box[0][0], box[0][1], box[0][2], |
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box[1][0], box[1][1], box[1][2], |
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box[2][0], box[2][1], box[2][2]); |
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|
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outStream << buffer << endl; |
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|
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for(i = frame.begin(); i != frame.end(); ++i) |
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outStream << *i << endl; |
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} |
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|
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//----------------------------------------------------------------------------// |
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|
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void PrepareVisitor::internalVisit(StuntDouble * sd){ |
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GenericData* data; |
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AtomData* atomData; |
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|
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//if visited property is existed, remove it |
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data = sd->getProperty("VISITED"); |
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if(data != NULL){ |
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sd->removeProperty("VISITED"); |
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} |
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|
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//remove atomdata |
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data = sd->getProperty("ATOMDATA"); |
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if(data != NULL){ |
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atomData = dynamic_cast<AtomData*>(data); |
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if(atomData != NULL) |
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sd->removeProperty("ATOMDATA"); |
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} |
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|
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} |
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|
