--- trunk/src/applications/dump2Xyz/Dump2XYZ.cpp 2005/03/01 14:45:45 381 +++ trunk/src/applications/dump2Xyz/Dump2XYZ.cpp 2005/03/09 17:30:29 413 @@ -101,51 +101,13 @@ int main(int argc, char* argv[]){ //creat visitor list CompositeVisitor* compositeVisitor = new CompositeVisitor(); - - //creat ignore visitor - if(args_info.ignore_given ||args_info.water_flag){ - IgnoreVisitor* ignoreVisitor = new IgnoreVisitor(info); - - for(int i = 0; i < args_info.ignore_given; i++) - ignoreVisitor->addIgnoreType(args_info.ignore_arg[i]); - - //ignore water - if(args_info.water_flag){ - ignoreVisitor->addIgnoreType("SSD"); - ignoreVisitor->addIgnoreType("SSD1"); - ignoreVisitor->addIgnoreType("SSD_E"); - ignoreVisitor->addIgnoreType("SSD_RF"); - ignoreVisitor->addIgnoreType("TIP3P_RB_0"); - ignoreVisitor->addIgnoreType("TIP4P_RB_0"); - ignoreVisitor->addIgnoreType("TIP5P_RB_0"); - ignoreVisitor->addIgnoreType("SPCE_RB_0"); - ignoreVisitor->addIgnoreType("DPD_RB_0"); - } - - compositeVisitor->addVisitor(ignoreVisitor, 1000); - } - //creat RigidBody Visitor if(args_info.rigidbody_flag){ RBCOMVisitor* rbCOMVisitor = new RBCOMVisitor(info); compositeVisitor->addVisitor(rbCOMVisitor, 900); } - //create selection visitor - //if (args_info.selection_given){ - // SelectionVisitor* selectionVisitor = new SelectionVisitor(info, args_info.selection_arg); - // compositeVisitor->addVisitor(selectionVisitor, 850); - //} - - SelectionEvaluator* evaluator = NULL; - if (args_info.selection_given) { - evaluator = new SelectionEvaluator(info); - assert(evaluator); - evaluator->loadScriptString( args_info.selection_arg); - - } - //creat SSD atom visitor SSDAtomVisitor* ssdVisitor = new SSDAtomVisitor(info); compositeVisitor->addVisitor(ssdVisitor, 800); @@ -199,7 +161,12 @@ int main(int argc, char* argv[]){ } //creat xyzVisitor - XYZVisitor* xyzVisitor = new XYZVisitor(info); + XYZVisitor* xyzVisitor; + if (args_info.selection_given) { + xyzVisitor = new XYZVisitor(info, args_info.selection_arg); + } else { + xyzVisitor = new XYZVisitor(info); + } compositeVisitor->addVisitor(xyzVisitor, 200); std::cout << compositeVisitor->toString(); @@ -222,11 +189,7 @@ int main(int argc, char* argv[]){ Molecule* mol; StuntDouble* integrableObject; RigidBody* rb; - - if (evaluator && !evaluator->isDynamic()) { - info->getSelectionManager()->setSelectionSet(evaluator->evaluate()); - } - + for (int i = 0; i < nframes; i += args_info.frame_arg){ dumpReader->readFrame(i); @@ -250,11 +213,7 @@ int main(int argc, char* argv[]){ //update visitor compositeVisitor->update(); - //if dynamic, we need to re-evaluate the selection - if (evaluator && evaluator->isDynamic()) { - info->getSelectionManager()->setSelectionSet(evaluator->evaluate()); - } - + //visit stuntdouble for (mol = info->beginMolecule(miter); mol != NULL; mol = info->nextMolecule(miter)) { for (integrableObject = mol->beginIntegrableObject(iiter); integrableObject != NULL;