From 657b42a8c0eb048743ba8a3da06f33dddbb5814c Mon Sep 17 00:00:00 2001
From: Giovanni Bussi <giovanni.bussi@gmail.com>
Date: Wed, 16 Jan 2013 17:51:43 +0100
Subject: [PATCH] Some better check for input errors
---
src/colvar/PathMSDBase.cpp | 8 ++++++++
1 file changed, 8 insertions(+)
diff --git a/src/colvar/PathMSDBase.cpp b/src/colvar/PathMSDBase.cpp
index 945f40b11..6a3f23198 100644
--- a/src/colvar/PathMSDBase.cpp
+++ b/src/colvar/PathMSDBase.cpp
@@ -56,6 +56,8 @@ nframes(0)
// open the file
FILE* fp=fopen(reference.c_str(),"r");
+ unsigned nat=0;
+ std::vector<AtomNumber> aaa;
if (fp!=NULL)
{
log<<"Opening reference file "<<reference.c_str()<<"\n";
@@ -66,6 +68,11 @@ nframes(0)
do_read=mypdb.readFromFilepointer(fp,plumed.getAtoms().usingNaturalUnits(),0.1/atoms.getUnits().getLength());
if(do_read){
nframes++;
+ if(mypdb.getAtomNumbers().size()==0) error("number of atoms in a frame should be more than zero");
+ if(nat==0) nat=mypdb.getAtomNumbers().size();
+ if(nat!=mypdb.getAtomNumbers().size()) error("frames should have the same number of atoms");
+ if(aaa.empty()) aaa=mypdb.getAtomNumbers();
+ if(aaa!=mypdb.getAtomNumbers()) error("frames should contain same atoms in same order");
log<<"Found PDB: "<<nframes<<" containing "<<mypdb.getAtomNumbers().size()<<" atoms\n";
pdbv.push_back(mypdb);
// requestAtoms(mypdb.getAtomNumbers()); // is done in non base classes
@@ -78,6 +85,7 @@ nframes(0)
}
fclose (fp);
log<<"Found TOTAL "<<nframes<< " PDB in the file "<<reference.c_str()<<" \n";
+ if(nframes==0) error("at least one frame expected");
}
if(neigh_stride>0. || neigh_size>0){
if(neigh_size>nframes){
--
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