diff --git a/include/tadah/mlip/descriptors_calc.hpp b/include/tadah/mlip/descriptors_calc.hpp index 7cf86c1a321cdc794a57d2d1ef2067b070595509..380401aac9f3d53bd5af9bca7a237c1f99d13245 100644 --- a/include/tadah/mlip/descriptors_calc.hpp +++ b/include/tadah/mlip/descriptors_calc.hpp @@ -27,10 +27,10 @@ DescriptorsCalc<D2,D3,DM,C2,C3,CM>::DescriptorsCalc(Config &c, T1 &t1, T2 &t2, T if (config.get<bool>("BIAS")) bias++; if (config.get<bool>("INIT2B")) { - d2.fidx=bias; + d2.set_fidx(bias); } if (config.get<bool>("INITMB")) { - dm.fidx=bias+d2.size(); + dm.set_fidx(bias+d2.size()); } } } @@ -112,7 +112,7 @@ void DescriptorsCalc<D2,D3,DM,C2,C3,CM>::common_constructor() { if (!config.exist("TYPE2B")) config.add("TYPE2B",d2.label()); dsize+=d2.size(); - d2.fidx=bias; + d2.set_fidx(bias); } else { config.add("SIZE2B",0); @@ -133,7 +133,7 @@ void DescriptorsCalc<D2,D3,DM,C2,C3,CM>::common_constructor() { if (!config.exist("TYPEMB")) config.add("TYPEMB",dm.label()); dsize+=dm.size(); - dm.fidx=bias+d2.size(); + dm.set_fidx(bias+d2.size()); } else { config.add("SIZEMB",0);