From 64eded77380442bfb143503d8982b57ea01300a5 Mon Sep 17 00:00:00 2001
From: Giovanni Bussi <giovanni.bussi@gmail.com>
Date: Wed, 13 Nov 2013 10:29:32 +0100
Subject: [PATCH] Fixes #54
Now give a warning in metadynamics if grid is adjusted to fit periodicity
---
src/bias/MetaD.cpp | 6 ++++++
1 file changed, 6 insertions(+)
diff --git a/src/bias/MetaD.cpp b/src/bias/MetaD.cpp
index da9be43db..0fcc257f8 100644
--- a/src/bias/MetaD.cpp
+++ b/src/bias/MetaD.cpp
@@ -472,6 +472,12 @@ isFirstStep(true)
std::string funcl=getLabel() + ".bias";
if(!sparsegrid){BiasGrid_=new Grid(funcl,getArguments(),gmin,gmax,gbin,spline,true);}
else{BiasGrid_=new SparseGrid(funcl,getArguments(),gmin,gmax,gbin,spline,true);}
+ std::vector<std::string> actualmin=BiasGrid_->getMin();
+ std::vector<std::string> actualmax=BiasGrid_->getMax();
+ for(unsigned i=0;i<getNumberOfArguments();i++){
+ if(gmin[i]!=actualmin[i]) log<<" WARNING: GRID_MIN["<<i<<"] has been adjusted to "<<actualmin[i]<<" to fit periodicity\n";
+ if(gmax[i]!=actualmax[i]) log<<" WARNING: GRID_MAX["<<i<<"] has been adjusted to "<<actualmax[i]<<" to fit periodicity\n";
+ }
}
if(wgridstride_>0){
--
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