diff --git a/src/colvar/PathMSDBase.cpp b/src/colvar/PathMSDBase.cpp index bc56ee1a03e7336ec3c4de275e66dc62e8229b73..6a7c6edfd3ac26ac1bb8c1826ed24e8ca9938598 100644 --- a/src/colvar/PathMSDBase.cpp +++ b/src/colvar/PathMSDBase.cpp @@ -66,10 +66,9 @@ nframes(0) RMSD mymsd; do_read=mypdb.readFromFilepointer(fp,plumed.getAtoms().usingNaturalUnits(),0.1/atoms.getUnits().getLength()); if(do_read){ - unsigned nat=0; nframes++; if(mypdb.getAtomNumbers().size()==0) error("number of atoms in a frame should be more than zero"); - if(nat==0) nat=mypdb.getAtomNumbers().size(); + unsigned nat=mypdb.getAtomNumbers().size(); if(nat!=mypdb.getAtomNumbers().size()) error("frames should have the same number of atoms"); if(aaa.empty()) aaa=mypdb.getAtomNumbers(); if(aaa!=mypdb.getAtomNumbers()) error("frames should contain same atoms in same order"); diff --git a/src/crystallization/OrientationSphere.cpp b/src/crystallization/OrientationSphere.cpp index a5229d6a6381b91d12cacc7a6a0c4b70c6686892..393463214bd5bb5a18b895aa55ba00c9cdf3b697 100644 --- a/src/crystallization/OrientationSphere.cpp +++ b/src/crystallization/OrientationSphere.cpp @@ -67,7 +67,7 @@ MultiColvarFunction(ao) } double OrientationSphere::compute( const unsigned& tindex, multicolvar::AtomValuePack& myatoms ) const { - double d2, sw, value=0, denom=0, dot, f_dot, dot_df, dfunc; Vector ddistance; + double d2, sw, value=0, denom=0, dfunc; Vector ddistance; unsigned ncomponents=getBaseMultiColvar(0)->getNumberOfQuantities(); std::vector<double> catom_orient( ncomponents ), this_orient( ncomponents ); std::vector<double> this_der( ncomponents ), catom_der( ncomponents );