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Commit 03bafd0a authored by carlocamilloni's avatar carlocamilloni
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PathTool: fix warning

parent 236a4d40
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...@@ -253,7 +253,7 @@ int PathTools::main(FILE* in, FILE*out,Communicator& pc) { ...@@ -253,7 +253,7 @@ int PathTools::main(FILE* in, FILE*out,Communicator& pc) {
// Calculate the distance between the start and the end // Calculate the distance between the start and the end
MultiValue myvpack( 1, sframe->getNumberOfReferenceArguments() + 3*sframe->getNumberOfReferencePositions() + 9); MultiValue myvpack( 1, sframe->getNumberOfReferenceArguments() + 3*sframe->getNumberOfReferencePositions() + 9);
ReferenceValuePack mypack( sframe->getNumberOfReferenceArguments(), sframe->getNumberOfReferencePositions(), myvpack ); 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 // And the spacing between frames
double delr = 1.0 / static_cast<double>( nbetween ); double delr = 1.0 / static_cast<double>( nbetween );
// Calculate the vector connecting the start to the end // Calculate the vector connecting the start to the end
...@@ -290,16 +290,6 @@ int PathTools::main(FILE* in, FILE*out,Communicator& pc) { ...@@ -290,16 +290,6 @@ int PathTools::main(FILE* in, FILE*out,Communicator& pc) {
mypdb.print( 10, NULL, ofile, ofmt ); nframes++; 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; ofile.close(); return 0;
} }
......
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