Merge branch release-2018

[alexxy/gromacs.git] / src / gromacs / mdlib / tpi.cpp

diff --git a/src/gromacs/mdlib/tpi.cpp b/src/gromacs/mdlib/tpi.cpp
index d02b4989b11e411958a4b4a37a0de011598f7775..bf25ece3882365159419203bef1c6697d0f74c5f 100644 (file)
--- a/src/gromacs/mdlib/tpi.cpp
+++ b/src/gromacs/mdlib/tpi.cpp
@@ -635,10 +635,11 @@ double do_tpi(FILE *fplog, t_commrec *cr,
                     copy_rvec(x_mol[i-a_tp0], state_global->x[i]);
                 }
                 /* Rotate the molecule randomly */
+                real angleX = 2*M_PI*dist(rng);
+                real angleY = 2*M_PI*dist(rng);
+                real angleZ = 2*M_PI*dist(rng);
                 rotate_conf(a_tp1-a_tp0, as_rvec_array(state_global->x.data())+a_tp0, nullptr,
-                            2*M_PI*dist(rng),
-                            2*M_PI*dist(rng),
-                            2*M_PI*dist(rng));
+                            angleX, angleY, angleZ);
                 /* Shift to the insertion location */
                 for (i = a_tp0; i < a_tp1; i++)
                 {