From dc102ab09741698e002c93970c789363836fbcbc Mon Sep 17 00:00:00 2001
From: Giovanni Bussi <giovanni.bussi@gmail.com>
Date: Mon, 21 May 2018 17:13:56 +0200
Subject: [PATCH] Added error when using xdr/xtc files without xdrfile library
---
src/generic/DumpAtoms.cpp | 14 +++++---------
1 file changed, 5 insertions(+), 9 deletions(-)
diff --git a/src/generic/DumpAtoms.cpp b/src/generic/DumpAtoms.cpp
index 83da27d1e..866d8b06b 100644
--- a/src/generic/DumpAtoms.cpp
+++ b/src/generic/DumpAtoms.cpp
@@ -153,11 +153,7 @@ DumpAtoms::DumpAtoms(const ActionOptions&ao):
if(file.length()==0) error("name out output file was not specified");
type=Tools::extension(file);
log<<" file name "<<file<<"\n";
- if(type=="gro" || type=="xyz"
-#ifdef __PLUMED_HAS_XDRFILE
- || type=="xtc" || type=="trr"
-#endif
- ) {
+ if(type=="gro" || type=="xyz" || type=="xtc" || type=="trr") {
log<<" file extension indicates a "<<type<<" file\n";
} else {
log<<" file extension not detected, assuming xyz\n";
@@ -166,14 +162,14 @@ DumpAtoms::DumpAtoms(const ActionOptions&ao):
string ntype;
parse("TYPE",ntype);
if(ntype.length()>0) {
- if(ntype!="xyz" && ntype!="gro"
-#ifdef __PLUMED_HAS_XDRFILE
- && ntype!="xtc" && ntype!="trr"
-#endif
+ if(ntype!="xyz" && ntype!="gro" && ntype!="xtc" && ntype!="trr"
) error("TYPE cannot be understood");
log<<" file type enforced to be "<<ntype<<"\n";
type=ntype;
}
+#ifndef __PLUMED_HAS_XDRFILE
+ if(type=="xtc" || type=="trr") error("types xtc and trr require PLUMED to be linked with the xdrfile library. Please install it and recompile PLUMED.");
+#endif
fmt_gro_pos="%8.3f";
fmt_gro_box="%12.7f";
--
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