From fba71ad4ea8a7477a02f8d8b1bee682ce2eebb21 Mon Sep 17 00:00:00 2001
From: Giovanni Bussi <giovanni.bussi@gmail.com>
Date: Wed, 28 Jun 2017 08:10:41 +0200
Subject: [PATCH] Fix #251
Since isnan() is only available in c++11, I prefer not to backport
this so v2.3
---
src/vatom/COM.cpp | 12 +++++++++++-
1 file changed, 11 insertions(+), 1 deletion(-)
diff --git a/src/vatom/COM.cpp b/src/vatom/COM.cpp
index 9e9ac4890..63fd49e69 100644
--- a/src/vatom/COM.cpp
+++ b/src/vatom/COM.cpp
@@ -23,6 +23,7 @@
#include "ActionRegister.h"
#include "core/PlumedMain.h"
#include "core/Atoms.h"
+#include <cmath>
using namespace std;
@@ -111,7 +112,16 @@ void COM::calculate() {
if(!nopbc) makeWhole();
double mass(0.0);
vector<Tensor> deriv(getNumberOfAtoms());
- for(unsigned i=0; i<getNumberOfAtoms(); i++) mass+=getMass(i);
+ for(unsigned i=0; i<getNumberOfAtoms(); i++) {
+ double m=getMass(i);
+ if(isnan(m)) {
+ error(
+ "You are trying to compute a COM but masses are not known.\n"
+ " If you are using plumed driver, please use the --mc option"
+ );
+ }
+ mass+=m;
+ }
if( plumed.getAtoms().chargesWereSet() ) {
double charge(0.0);
for(unsigned i=0; i<getNumberOfAtoms(); i++) charge+=getCharge(i);
--
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