From 98ae4b1b90d45986b96ce302847731d881c18c17 Mon Sep 17 00:00:00 2001
From: Max Bonomi <massimiliano.bonomi@gmail.com>
Date: Thu, 14 Jul 2011 08:16:54 -0700
Subject: [PATCH] replaced ParseVector with Parse for NL options
---
src/ColvarCoordination.cpp | 16 ++++++++--------
1 file changed, 8 insertions(+), 8 deletions(-)
diff --git a/src/ColvarCoordination.cpp b/src/ColvarCoordination.cpp
index 64ab51a4d..808f77137 100644
--- a/src/ColvarCoordination.cpp
+++ b/src/ColvarCoordination.cpp
@@ -71,14 +71,14 @@ serial(false)
// neighbor list stuff
bool doneigh=false;
- vector<double> nl_cut;
- vector<int> nl_st;
+ double nl_cut=0.0;
+ int nl_st=0;
parseFlag("NLIST",doneigh);
if(doneigh){
- parseVector("NL_CUTOFF",nl_cut);
- assert(nl_cut.size()==1);
- parseVector("NL_STRIDE",nl_st);
- assert(nl_st.size()==1);
+ parse("NL_CUTOFF",nl_cut);
+ assert(nl_cut>0.);
+ parse("NL_STRIDE",nl_st);
+ assert(nl_st>0);
}
checkRead();
@@ -86,7 +86,7 @@ serial(false)
addValueWithDerivatives("");
getValue("")->setPeriodicity(false);
- if(doneigh) nl= new NeighborList(ga_lista,gb_lista,dopair,pbc,getPbc(),nl_cut[0],nl_st[0]);
+ if(doneigh) nl= new NeighborList(ga_lista,gb_lista,dopair,pbc,getPbc(),nl_cut,nl_st);
else nl= new NeighborList(ga_lista,gb_lista,dopair,pbc,getPbc());
requestAtoms(nl->getFullAtomList());
@@ -107,7 +107,7 @@ serial(false)
if(dopair) log.printf(" with PAIR option\n");
if(doneigh){
log.printf(" using neighbor lists with\n");
- log.printf(" update every %d steps and cutoff %lf\n",nl_st[0],nl_cut[0]);
+ log.printf(" update every %d steps and cutoff %lf\n",nl_st,nl_cut);
}
}
--
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