diff --git a/src/ColvarCoordination.cpp b/src/ColvarCoordination.cpp index 64ab51a4d9dea93d79d57069d818736f7e712335..808f771377e159b52beae172f379f74dfa4a5d49 100644 --- a/src/ColvarCoordination.cpp +++ b/src/ColvarCoordination.cpp @@ -71,14 +71,14 @@ serial(false) // neighbor list stuff bool doneigh=false; - vector<double> nl_cut; - vector<int> nl_st; + double nl_cut=0.0; + int nl_st=0; parseFlag("NLIST",doneigh); if(doneigh){ - parseVector("NL_CUTOFF",nl_cut); - assert(nl_cut.size()==1); - parseVector("NL_STRIDE",nl_st); - assert(nl_st.size()==1); + parse("NL_CUTOFF",nl_cut); + assert(nl_cut>0.); + parse("NL_STRIDE",nl_st); + assert(nl_st>0); } checkRead(); @@ -86,7 +86,7 @@ serial(false) addValueWithDerivatives(""); getValue("")->setPeriodicity(false); - if(doneigh) nl= new NeighborList(ga_lista,gb_lista,dopair,pbc,getPbc(),nl_cut[0],nl_st[0]); + if(doneigh) nl= new NeighborList(ga_lista,gb_lista,dopair,pbc,getPbc(),nl_cut,nl_st); else nl= new NeighborList(ga_lista,gb_lista,dopair,pbc,getPbc()); requestAtoms(nl->getFullAtomList()); @@ -107,7 +107,7 @@ serial(false) if(dopair) log.printf(" with PAIR option\n"); if(doneigh){ log.printf(" using neighbor lists with\n"); - log.printf(" update every %d steps and cutoff %lf\n",nl_st[0],nl_cut[0]); + log.printf(" update every %d steps and cutoff %lf\n",nl_st,nl_cut); } }