From f6b95fb4e6cbdf6de16b4a80a9af90862256cd8d 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.
At variance with older commit fba71ad4ea8a7477a02f8d8b1bee682ce2eebb21
I here only perform the check at the first step
---
src/vatom/COM.cpp | 16 +++++++++++++++-
1 file changed, 15 insertions(+), 1 deletion(-)
diff --git a/src/vatom/COM.cpp b/src/vatom/COM.cpp
index da0259c90..c12773d2c 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;
@@ -69,6 +70,7 @@ class COM:
public ActionWithVirtualAtom
{
bool nopbc;
+ bool first;
public:
explicit COM(const ActionOptions&ao);
void calculate();
@@ -85,7 +87,8 @@ void COM::registerKeywords(Keywords& keys) {
COM::COM(const ActionOptions&ao):
Action(ao),
ActionWithVirtualAtom(ao),
- nopbc(false)
+ nopbc(false),
+ first(true)
{
vector<AtomNumber> atoms;
parseAtomList("ATOMS",atoms);
@@ -110,6 +113,17 @@ void COM::calculate() {
Vector pos;
if(!nopbc) makeWhole();
double mass(0.0);
+ if( first ) {
+ for(unsigned i=0; i<getNumberOfAtoms(); i++) {
+ if(isnan(getMass(i))) {
+ 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"
+ );
+ }
+ }
+ first=false;
+ }
vector<Tensor> deriv(getNumberOfAtoms());
for(unsigned i=0; i<getNumberOfAtoms(); i++) mass+=getMass(i);
if( plumed.getAtoms().chargesWereSet() ) {
--
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