From f6c2368af8266ff9f2062b33b4b002660cc04f38 Mon Sep 17 00:00:00 2001
From: Davide Branduardi <davide.branduardi@gmail.com>
Date: Sun, 11 Aug 2013 08:23:58 +0200
Subject: [PATCH] check if the file exists on molinfo
---
src/core/SetupMolInfo.cpp | 5 ++++-
1 file changed, 4 insertions(+), 1 deletion(-)
diff --git a/src/core/SetupMolInfo.cpp b/src/core/SetupMolInfo.cpp
index f6b13781f..9136a095f 100644
--- a/src/core/SetupMolInfo.cpp
+++ b/src/core/SetupMolInfo.cpp
@@ -72,7 +72,10 @@ pdb(*new(PDB))
}
if( read_backbone.size()==0 ){
std::string reference; parse("STRUCTURE",reference);
- pdb.read(reference,plumed.getAtoms().usingNaturalUnits(),0.1/plumed.getAtoms().getUnits().getLength());
+
+
+ if( ! pdb.read(reference,plumed.getAtoms().usingNaturalUnits(),0.1/plumed.getAtoms().getUnits().getLength()),
+ error("missing input file " + reference ));
std::vector<std::string> chains; pdb.getChainNames( chains );
log.printf(" pdb file named %s contains %d chains \n",reference.c_str(), chains.size() );
for(unsigned i=0;i<chains.size();++i){
--
GitLab