diff --git a/src/mapping/PathTools.cpp b/src/mapping/PathTools.cpp index 2ac652bab2b2af9b6eb596615c82e8445370ab87..2a751a62ecbbf6d80f7527f7b52071c4f634db25 100644 --- a/src/mapping/PathTools.cpp +++ b/src/mapping/PathTools.cpp @@ -253,7 +253,7 @@ int PathTools::main(FILE* in, FILE*out,Communicator& pc) { // Calculate the distance between the start and the end MultiValue myvpack( 1, sframe->getNumberOfReferenceArguments() + 3*sframe->getNumberOfReferencePositions() + 9); ReferenceValuePack mypack( sframe->getNumberOfReferenceArguments(), sframe->getNumberOfReferencePositions(), myvpack ); - double pathlen = sframe->calc( eframe->getReferencePositions(), fpbc, args_ptr, eframe->getReferenceArguments(), mypack, false ); + sframe->calc( eframe->getReferencePositions(), fpbc, args_ptr, eframe->getReferenceArguments(), mypack, false ); // And the spacing between frames double delr = 1.0 / static_cast<double>( nbetween ); // Calculate the vector connecting the start to the end @@ -290,16 +290,6 @@ int PathTools::main(FILE* in, FILE*out,Communicator& pc) { mypdb.print( 10, NULL, ofile, ofmt ); nframes++; } -// double mean=0; printf("DISTANCE BETWEEN ORIGINAL FRAMES %f \n",pathlen); -// for(unsigned i=1;i<final_path.size();++i){ -// double len = final_path[i]->calc( final_path[i-1]->getReferencePositions(), fpbc, args, final_path[i-1]->getReferenceArguments(), mypack, false ); -// printf("FINAL DISTANCE BETWEEN FRAME %u AND %u IS %f \n",i-1,i,len ); -// mean+=len; -// } -// printf("SUGGESTED LAMBDA PARAMETER IS THUS %f \n",2.3/mean/static_cast<double>( final_path.size()-1 ) ); - -// Delete the args as we don't need them anymore -// for(unsigned i=0; i<args.size(); ++i) delete args[i]; ofile.close(); return 0; }