From 66d8581041ab697898b82bfb7a68800cca3425e2 Mon Sep 17 00:00:00 2001
From: Davide Branduardi <davide.branduardi@gmail.com>
Date: Sun, 11 Aug 2013 11:13:20 +0200
Subject: [PATCH] added a check over the sigma when diffusion
---
src/bias/MetaD.cpp | 6 ++++++
1 file changed, 6 insertions(+)
diff --git a/src/bias/MetaD.cpp b/src/bias/MetaD.cpp
index 58cd3e325..ff802ee0c 100644
--- a/src/bias/MetaD.cpp
+++ b/src/bias/MetaD.cpp
@@ -318,6 +318,12 @@ isFirstStep(true)
if(sigma0_.size()!=1){
error("If you choose ADAPTIVE you need only one sigma according to your choice of type (GEOM/DIFF)");
}
+ // if adaptive then the number must be an integer
+ if(adaptive_==FlexibleBin::diffusion){
+ if(int(sigma0_[0])-sigma0_[0]>1.e-9 || int(sigma0_[0])-sigma0_[0] <-1.e-9 || int(sigma0_[0])<1 ){
+ plumed_merror("In case of adaptive hills with diffusion, the sigma must be an integer which is the number of timesteps\n");
+ }
+ }
flexbin=new FlexibleBin(adaptive_,this,sigma0_[0]);
}
parse("HEIGHT",height0_);
--
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