Update clang-tidy to clang version 8

[alexxy/gromacs.git] / src / gromacs / gmxana / gmx_order.cpp

diff --git a/src/gromacs/gmxana/gmx_order.cpp b/src/gromacs/gmxana/gmx_order.cpp
index 87dda9fbc195807a7064ffe999e4a02753e7099a..0073ec72d218fa3a4d94c44f369332014d246e67 100644 (file)
--- a/src/gromacs/gmxana/gmx_order.cpp
+++ b/src/gromacs/gmxana/gmx_order.cpp
@@ -89,7 +89,7 @@ static void find_nearest_neighbours(int ePBC,
     real     cost, cost2, *sgmol, *skmol, rmean, rmean2, r2, box2, *r_nn[4];
     t_pbc    pbc;
     int      sl_index;
-    int     *sl_count;
+    real    *sl_count;
     real     onethird = 1.0/3.0;
     /*  dmat = init_mat(maxidx, FALSE); */
     box2 = box[XX][XX] * box[XX][XX];
@@ -194,7 +194,7 @@ static void find_nearest_neighbours(int ePBC,
                 sgmol[i] += cost2;
 
                 /* determine distribution */
-                ibin = static_cast<int>(nsgbin * cost2);
+                ibin = static_cast<int>(static_cast<real>(nsgbin) * cost2);
                 if (ibin < nsgbin)
                 {
                     sgbin[ibin]++;
@@ -222,14 +222,14 @@ static void find_nearest_neighbours(int ePBC,
         *skmean += skmol[i];
 
         /* Compute sliced stuff */
-        sl_index           = static_cast<int>(std::round((1+x[i][slice_dim]/box[slice_dim][slice_dim])*nslice)) % nslice;
+        sl_index           = static_cast<int>(std::round((1+x[i][slice_dim]/box[slice_dim][slice_dim])*static_cast<real>(nslice))) % nslice;
         sgslice[sl_index] += sgmol[i];
         skslice[sl_index] += skmol[i];
         sl_count[sl_index]++;
     } /* loop over entries in index file */
 
-    *sgmean /= maxidx;
-    *skmean /= maxidx;
+    *sgmean /= static_cast<real>(maxidx);
+    *skmean /= static_cast<real>(maxidx);
 
     for (i = 0; (i < nslice); i++)
     {
@@ -338,9 +338,9 @@ static void calc_tetra_order_parm(const char *fnNDX, const char *fnTPS,
     for (i = 0; (i < nslice); i++)
     {
         fprintf(fpsg, "%10g  %10g\n", (i+0.5)*box[slice_dim][slice_dim]/nslice,
-                sg_slice_tot[i]/nframes);
+                sg_slice_tot[i]/static_cast<real>(nframes));
         fprintf(fpsk, "%10g  %10g\n", (i+0.5)*box[slice_dim][slice_dim]/nslice,
-                sk_slice_tot[i]/nframes);
+                sk_slice_tot[i]/static_cast<real>(nframes));
     }
     xvgrclose(fpsg);
     xvgrclose(fpsk);
@@ -397,8 +397,8 @@ static void calc_order(const char *fn, const int *index, int *a, rvec **order,
         nr_tails,                                /* nr tails, to check if index file is correct    */
         size = 0,                                /* nr. of atoms in group. same as nr_tails        */
         i, j, m, k, teller = 0,
-        slice,                                   /* current slice number                           */
-        nr_frames = 0;
+        slice;                                   /* current slice number                           */
+    real         nr_frames = 0;
     int         *slCount;                        /* nr. of atoms in one slice                      */
     real         sdbangle               = 0;     /* sum of these angles                            */
     gmx_bool     use_unitvector         = FALSE; /* use a specified unit vector instead of axis to specify unit normal*/
@@ -473,7 +473,7 @@ static void calc_order(const char *fn, const int *index, int *a, rvec **order,
 
     if (bSliced)
     {
-        *slWidth = box[axis][axis]/nslices;
+        *slWidth = box[axis][axis]/static_cast<real>(nslices);
         fprintf(stderr, "Box divided in %d slices. Initial width of slice: %f\n",
                 nslices, *slWidth);
     }
@@ -494,7 +494,7 @@ static void calc_order(const char *fn, const int *index, int *a, rvec **order,
     {
         if (bSliced)
         {
-            *slWidth = box[axis][axis]/nslices;
+            *slWidth = box[axis][axis]/static_cast<real>(nslices);
         }
         teller++;
 
@@ -639,10 +639,10 @@ static void calc_order(const char *fn, const int *index, int *a, rvec **order,
                     z1    = x1[a[index[i-1]+j]][axis];
                     z2    = x1[a[index[i+1]+j]][axis];
                     z_ave = 0.5 * (z1 + z2);
-                    slice = static_cast<int>((nslices*z_ave)/box[axis][axis]);
+                    slice = static_cast<int>((static_cast<real>(nslices)*z_ave)/box[axis][axis]);
                     while (slice < 0)
                     {
-                        slice += nslices;
+                        slice += static_cast<real>(nslices);
                     }
                     slice =  slice % nslices;
 
@@ -685,7 +685,7 @@ static void calc_order(const char *fn, const int *index, int *a, rvec **order,
 
             for (m = 0; m < DIM; m++)
             {
-                (*order)[i][m] += (frameorder[m]/size);
+                (*order)[i][m] += (frameorder[m]/static_cast<real>(size));
             }
 
             if (!permolecule)
@@ -694,7 +694,7 @@ static void calc_order(const char *fn, const int *index, int *a, rvec **order,
                 {
                     if (slCount[k]) /* if no elements, nothing has to be added */
                     {
-                        (*slOrder)[k][i] += slFrameorder[k]/slCount[k];
+                        (*slOrder)[k][i] += slFrameorder[k]/static_cast<real>(slCount[k]);
                         slFrameorder[k]   = 0; slCount[k] = 0;
                     }
                 }
@@ -734,7 +734,7 @@ static void calc_order(const char *fn, const int *index, int *a, rvec **order,
     if (bUnsat)
     {
         fprintf(stderr, "Average angle between double bond and normal: %f\n",
-                180*sdbangle/(nr_frames * size*M_PI));
+                180*sdbangle/(nr_frames * static_cast<real>(size)*M_PI));
     }
 
     sfree(x0); /* free memory used by coordinate arrays */
@@ -811,7 +811,7 @@ static void order_plot(rvec order[], real *slOrder[], const char *afile, const c
             {
                 S += slOrder[slice][atom];
             }
-            fprintf(slOrd, "%12g     %12g\n", slice*slWidth, S/atom);
+            fprintf(slOrd, "%12g     %12g\n", static_cast<real>(slice)*slWidth, S/static_cast<real>(atom));
         }
 
     }