From 57e8311a04c27b4aa40418f693c64fa2322403f9 Mon Sep 17 00:00:00 2001
From: Giovanni Bussi <giovanni.bussi@gmail.com>
Date: Wed, 28 Jun 2017 09:33:00 +0200
Subject: [PATCH] Revert "Fix #251"
This reverts commit fba71ad4ea8a7477a02f8d8b1bee682ce2eebb21.
Looks like it fails on linux. I have to investigate the problem,
meanwhile I revert
---
src/vatom/COM.cpp | 12 +-----------
1 file changed, 1 insertion(+), 11 deletions(-)
diff --git a/src/vatom/COM.cpp b/src/vatom/COM.cpp
index 63fd49e69..9e9ac4890 100644
--- a/src/vatom/COM.cpp
+++ b/src/vatom/COM.cpp
@@ -23,7 +23,6 @@
#include "ActionRegister.h"
#include "core/PlumedMain.h"
#include "core/Atoms.h"
-#include <cmath>
using namespace std;
@@ -112,16 +111,7 @@ void COM::calculate() {
if(!nopbc) makeWhole();
double mass(0.0);
vector<Tensor> deriv(getNumberOfAtoms());
- 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;
- }
+ for(unsigned i=0; i<getNumberOfAtoms(); i++) mass+=getMass(i);
if( plumed.getAtoms().chargesWereSet() ) {
double charge(0.0);
for(unsigned i=0; i<getNumberOfAtoms(); i++) charge+=getCharge(i);
--
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