Reinstated quasiharmonic entropy calculation in gmx anaeig.

Fixes #2666.

Change-Id: I42b537127c6fcefa90345a444ff6410e527cd0e6

diff --git a/src/gromacs/gmxana/gmx_anaeig.cpp b/src/gromacs/gmxana/gmx_anaeig.cpp
index b9e1e7d1d0c645e0aa6e7516e1557fe3c3ae0f24..c662c4369e47215b148d3878faae4729d0e1b873 100644 (file)
--- a/src/gromacs/gmxana/gmx_anaeig.cpp
+++ b/src/gromacs/gmxana/gmx_anaeig.cpp
@@ -1149,6 +1149,9 @@ int gmx_anaeig(int argc, char *argv[])
         printf("The Entropy due to the Schlitter formula is %g J/mol K\n",
                calcSchlitterEntropy(gmx::arrayRefFromArray(eigval1, neig1),
                                     temp, FALSE));
+        printf("The Entropy due to the Quasiharmonic analysis is %g J/mol K\n",
+               calcQuasiHarmonicEntropy(gmx::arrayRefFromArray(eigval1, neig1),
+                                        temp, FALSE, 1.0));
     }
 
     if (bVec2)