Loading src/USER-MISC/pair_e3b.cpp +9 −8 Original line number Diff line number Diff line Loading @@ -528,8 +528,9 @@ void PairE3B::presetParam(const int flag,bool &repeatFlag,double &bondL) { } repeatFlag=true; if (!isnan(ea) || !isnan(eb) || !isnan(ec) || !isnan(e2) || bondL!=0.0 || !isnan(k3) || !isnan(k2) || rs!=0.0 || rc3!=0.0 || rc2!=0.0 ) if (!std::isnan(ea) || !std::isnan(eb) || !std::isnan(ec) || !std::isnan(e2) || !std::isnan(k3) || !std::isnan(k2) || bondL!=0.0 || rs!=0.0 || rc3!=0.0 || rc2!=0.0 ) error->all(FLERR,"Preset keyword will overwrite another keyword setting"); double econv,lconv; Loading Loading @@ -658,17 +659,17 @@ void PairE3B::checkInputs(const double &bondL) { error->all(FLERR,"Rc3 keyword missing"); if (bondL==0.0) error->all(FLERR,"bondL keyword missing"); if (isnan(ea)) if (std::isnan(ea)) error->all(FLERR,"Ea keyword missing"); if (isnan(eb)) if (std::isnan(eb)) error->all(FLERR,"Eb keyword missing"); if (isnan(ec)) if (std::isnan(ec)) error->all(FLERR,"Ec keyword missing"); if (isnan(k3)) if (std::isnan(k3)) error->all(FLERR,"K3 keyword missing"); if (isnan(e2)) if (std::isnan(e2)) error->all(FLERR,"E2 keyword missing"); if (isnan(k2)) if (std::isnan(k2)) error->all(FLERR,"K2 keyword missing"); //now test that values are within acceptable ranges Loading Loading
src/USER-MISC/pair_e3b.cpp +9 −8 Original line number Diff line number Diff line Loading @@ -528,8 +528,9 @@ void PairE3B::presetParam(const int flag,bool &repeatFlag,double &bondL) { } repeatFlag=true; if (!isnan(ea) || !isnan(eb) || !isnan(ec) || !isnan(e2) || bondL!=0.0 || !isnan(k3) || !isnan(k2) || rs!=0.0 || rc3!=0.0 || rc2!=0.0 ) if (!std::isnan(ea) || !std::isnan(eb) || !std::isnan(ec) || !std::isnan(e2) || !std::isnan(k3) || !std::isnan(k2) || bondL!=0.0 || rs!=0.0 || rc3!=0.0 || rc2!=0.0 ) error->all(FLERR,"Preset keyword will overwrite another keyword setting"); double econv,lconv; Loading Loading @@ -658,17 +659,17 @@ void PairE3B::checkInputs(const double &bondL) { error->all(FLERR,"Rc3 keyword missing"); if (bondL==0.0) error->all(FLERR,"bondL keyword missing"); if (isnan(ea)) if (std::isnan(ea)) error->all(FLERR,"Ea keyword missing"); if (isnan(eb)) if (std::isnan(eb)) error->all(FLERR,"Eb keyword missing"); if (isnan(ec)) if (std::isnan(ec)) error->all(FLERR,"Ec keyword missing"); if (isnan(k3)) if (std::isnan(k3)) error->all(FLERR,"K3 keyword missing"); if (isnan(e2)) if (std::isnan(e2)) error->all(FLERR,"E2 keyword missing"); if (isnan(k2)) if (std::isnan(k2)) error->all(FLERR,"K2 keyword missing"); //now test that values are within acceptable ranges Loading
