From 6603749d6dff2075408e995d9ac51dde4f96c82e Mon Sep 17 00:00:00 2001
From: Gareth Tribello <gareth.tribello@gmail.com>
Date: Thu, 29 Aug 2019 21:03:54 +0100
Subject: [PATCH] Addresses issue #441. The problem with convert to fes and
periodic variables
---
src/gridtools/GridVessel.cpp | 10 ++++++----
1 file changed, 6 insertions(+), 4 deletions(-)
diff --git a/src/gridtools/GridVessel.cpp b/src/gridtools/GridVessel.cpp
index 67bfc582b..6d639faea 100644
--- a/src/gridtools/GridVessel.cpp
+++ b/src/gridtools/GridVessel.cpp
@@ -95,10 +95,12 @@ void GridVessel::setBounds( const std::vector<std::string>& smin, const std::vec
Tools::convert( str_min[i], min[i] );
Tools::convert( str_max[i], max[i] );
if( spacing.size()==dimension && binsin.size()==dimension ) {
- double range = max[i] - min[i]; unsigned spc = std::floor( range / spacing[i]);
- // This check ensures that nbins is set correctly if spacing is set the same as the number of bins
- if( fabs( binsin[i]*spacing[i]-range )>epsilon ) spc += 1;
- if( spc>binsin[i] ) nbin[i]=spc; else nbin[i]=binsin[i];
+ if( spacing[i]==0 ) nbin[i] = binsin[i];
+ else {
+ double range = max[i] - min[i]; nbin[i] = std::ceil( range / spacing[i]);
+ // This check ensures that nbins is set correctly if spacing is set the same as the number of bins
+ if( nbin[i]!=binsin[i] ) plumed_merror("mismatch between input spacing and input number of bins");
+ }
} else if( binsin.size()==dimension ) nbin[i]=binsin[i];
else if( spacing.size()==dimension ) nbin[i] = std::floor(( max[i] - min[i] ) / spacing[i]) + 1;
else plumed_error();
--
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