diff --git a/src/dimred/SmacoffMDS.cpp b/src/dimred/SmacoffMDS.cpp index f3685da23dcd1deef77714959c41bd776033ab27..ce09656a3eefab6ad7b5402dc6f3529c3d3116e8 100644 --- a/src/dimred/SmacoffMDS.cpp +++ b/src/dimred/SmacoffMDS.cpp @@ -65,7 +65,6 @@ DimensionalityReductionBase(ao) } void SmacofMDS::calculateProjections( const Matrix<double>& targets, Matrix<double>& projections ){ -abort(); // Take the square root of all the distances and the weights Matrix<double> weights( targets.nrows(), targets.ncols() ); Matrix<double> distances( targets.nrows(), targets.ncols() ); diff --git a/src/tools/PDB.cpp b/src/tools/PDB.cpp index 4942ee3db8afd1650aa6f9ec4f06efa24cddafa7..471a1a3476777949c3a1ea4364e1d11d90c9b72f 100644 --- a/src/tools/PDB.cpp +++ b/src/tools/PDB.cpp @@ -49,7 +49,7 @@ void PDB::setAtomPositions( const std::vector<Vector>& pos ){ void PDB::setArgumentValue( const std::string& argname, const double& val ){ bool replaced=false; std::string num; Tools::convert( val, num ); for(unsigned i=0;i<remark.size();++i){ - if( remark[i].find(argname+"=")!=std::string::npos){ + if( remark[i].find(argname+"=")!=std::string::npos && remark[i].find("sigma_")==std::string::npos ){ remark[i]=argname + "=" + num; replaced=true; } }