diff --git a/src/tools/RMSD.cpp b/src/tools/RMSD.cpp index 4ec6e05cfac5d3a5aa81f0f8cd5044d1a828a982..63878a1bdd4ea715dc0c6b98c10b6fc5edcfdf5d 100644 --- a/src/tools/RMSD.cpp +++ b/src/tools/RMSD.cpp @@ -145,17 +145,6 @@ double RMSD::calculate(const std::vector<Vector> & positions,std::vector<Vector> bool fastversion=true; // this is because fast version only works with align==displace if (align!=displace) fastversion=false; - // this is because of an inconsistent usage of weights in different versions: - unsigned i; - for(i=0;i<align.size();i++){ - if(align[i]!=0.0) break; - } - for(unsigned j=i+1;j<align.size();j++){ - if(align[i]!=align[j] && align[j]!=0.0){ - fastversion=false; - break; - } - } if (fastversion){ // this is the fast routine but in the "safe" mode, which gives less numerical error: ret=optimalAlignment<true>(align,displace,positions,reference,derivatives,squared);