From 65c503d1c5c3c61421a8270330f277fab19e1d25 Mon Sep 17 00:00:00 2001 From: Giovanni Bussi Date: Thu, 30 Nov 2023 21:43:24 +0100 Subject: [PATCH] Switch from nan to lowest() in CENTER Same trick as used in #993 --- src/vatom/Center.cpp | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) diff --git a/src/vatom/Center.cpp b/src/vatom/Center.cpp index 3ac5faf534..694a1a31ca 100644 --- a/src/vatom/Center.cpp +++ b/src/vatom/Center.cpp @@ -24,6 +24,7 @@ #include "core/PlumedMain.h" #include "core/Atoms.h" #include +#include namespace PLMD { namespace vatom { @@ -152,7 +153,7 @@ void Center::registerKeywords(Keywords& keys) { Center::Center(const ActionOptions&ao): Action(ao), ActionWithVirtualAtom(ao), - charge_(nan("")), + charge_(std::numeric_limits::lowest()), mass_(-1), isChargeSet_(false), isMassSet_(false), @@ -169,7 +170,7 @@ Center::Center(const ActionOptions&ao): parseFlag("NOPBC",nopbc); parseFlag("PHASES",phases); parse("SET_CHARGE",charge_); - if(!std::isnan(charge_)) isChargeSet_=true; + if(charge_!=std::numeric_limits::lowest()) isChargeSet_=true; parse("SET_MASS",mass_); if(mass_>0.) isMassSet_=true; if(mass_==0.) error("SETMASS must be greater than 0");