--- trunk/src/applications/dump2Xyz/Dump2XYZ.cpp 2005/01/25 17:45:23 273 +++ trunk/src/applications/dump2Xyz/Dump2XYZ.cpp 2005/03/01 14:45:45 381 @@ -54,6 +54,10 @@ #include "visitors/RigidBodyVisitor.hpp" #include "visitors/OtherVisitor.hpp" #include "visitors/ZconsVisitor.hpp" +#include "selection/SelectionEvaluator.hpp" +#include "selection/SelectionManager.hpp" +#include "visitors/LipidTransVisitor.hpp" + using namespace oopse; int main(int argc, char* argv[]){ @@ -101,7 +105,7 @@ int main(int argc, char* argv[]){ //creat ignore visitor if(args_info.ignore_given ||args_info.water_flag){ - IgnoreVisitor* ignoreVisitor = new IgnoreVisitor(); + IgnoreVisitor* ignoreVisitor = new IgnoreVisitor(info); for(int i = 0; i < args_info.ignore_given; i++) ignoreVisitor->addIgnoreType(args_info.ignore_arg[i]); @@ -128,7 +132,19 @@ int main(int argc, char* argv[]){ compositeVisitor->addVisitor(rbCOMVisitor, 900); } - //compositeVisitor->addVisitor(lipidVisitor, 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); @@ -165,14 +181,23 @@ int main(int argc, char* argv[]){ WrappingVisitor* wrappingVisitor = new WrappingVisitor(info); compositeVisitor->addVisitor(wrappingVisitor, 400); } - + //creat replicate visitor if(args_info.repeatX_given > 0 || args_info.repeatY_given > 0 ||args_info.repeatY_given > 0){ Vector3i replicateOpt(args_info.repeatX_arg, args_info.repeatY_arg, args_info.repeatZ_arg); ReplicateVisitor* replicateVisitor = new ReplicateVisitor(info, replicateOpt); compositeVisitor->addVisitor(replicateVisitor, 300); } - + + + //create rotation visitor + if (args_info.refsele_given&& args_info.originsele_given) { + compositeVisitor->addVisitor(new LipidTransVisitor(info, args_info.originsele_arg, args_info.refsele_arg), 250); + } else if (args_info.refsele_given || args_info.originsele_given) { + std::cerr << "Both of --refsele and --originsele should appear by pair" << std::endl; + exit(1); + } + //creat xyzVisitor XYZVisitor* xyzVisitor = new XYZVisitor(info); compositeVisitor->addVisitor(xyzVisitor, 200); @@ -197,6 +222,10 @@ 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); @@ -220,6 +249,11 @@ 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)) {