added check for mass-weighting with g_anaeig -entropy, fixes #785

Change-Id: I7a1623ba7a7c7987078901876fb4717d8c0a7261

diff --git a/src/tools/gmx_anaeig.c b/src/tools/gmx_anaeig.c
index 81627fc1cc2ca5db4eb189aa2995427ecdbe36bc..a32b5095eac24add2904a379a710e129f81be1d9 100644 (file)
--- a/src/tools/gmx_anaeig.c
+++ b/src/tools/gmx_anaeig.c
@@ -963,6 +963,9 @@ int gmx_anaeig(int argc,char *argv[])
   }
     
   if (bEntropy) {
+    if (bDMA1) {
+      gmx_fatal(FARGS,"Can not calculate entropies from mass-weighted eigenvalues, redo the analysis without mass-weighting");
+    }
     calc_entropy_qh(stdout,neig1,eigval1,temp,nskip);
     calc_entropy_schlitter(stdout,neig1,nskip,eigval1,temp);
   }