Merge release-5-0 into master

[alexxy/gromacs.git] / src / gromacs / mdlib / pme.c

diff --git a/src/gromacs/mdlib/pme.c b/src/gromacs/mdlib/pme.c
index 66d40b066fc56ab88f621c5de2ecaa6a40b39e3d..8a149288c9daf15a56186a63b086fc962fc360eb 100644 (file)
--- a/src/gromacs/mdlib/pme.c
+++ b/src/gromacs/mdlib/pme.c
@@ -1100,13 +1100,12 @@ static int copy_pmegrid_to_fftgrid(gmx_pme_t pme, real *pmegrid, real *fftgrid,
     {
 #ifdef DEBUG_PME
         FILE *fp, *fp2;
-        char  fn[STRLEN], format[STRLEN];
+        char  fn[STRLEN];
         real  val;
         sprintf(fn, "pmegrid%d.pdb", pme->nodeid);
         fp = gmx_ffopen(fn, "w");
         sprintf(fn, "pmegrid%d.txt", pme->nodeid);
         fp2 = gmx_ffopen(fn, "w");
-        sprintf(format, "%s%s\n", pdbformat, "%6.2f%6.2f");
 #endif
 
         for (ix = 0; ix < local_fft_ndata[XX]; ix++)
@@ -1122,8 +1121,8 @@ static int copy_pmegrid_to_fftgrid(gmx_pme_t pme, real *pmegrid, real *fftgrid,
                     val = 100*pmegrid[pmeidx];
                     if (pmegrid[pmeidx] != 0)
                     {
-                        fprintf(fp, format, "ATOM", pmeidx, "CA", "GLY", ' ', pmeidx, ' ',
-                                5.0*ix, 5.0*iy, 5.0*iz, 1.0, val);
+                        gmx_fprintf_pdb_atomline(fp, epdbATOM, pmeidx, "CA", ' ', "GLY", ' ', pmeidx, ' ',
+                                                 5.0*ix, 5.0*iy, 5.0*iz, 1.0, val, "");
                     }
                     if (pmegrid[pmeidx] != 0)
                     {
@@ -3889,7 +3888,7 @@ reduce_threadgrid_overlap(gmx_pme_t pme,
     /* Now loop over all the thread data blocks that contribute
      * to the grid region we (our thread) are operating on.
      */
-    /* Note that ffy_nx/y is equal to the number of grid points
+    /* Note that fft_nx/y is equal to the number of grid points
      * between the first point of our node grid and the one of the next node.
      */
     for (sx = 0; sx >= -pmegrids->nthread_comm[XX]; sx--)
@@ -3905,14 +3904,8 @@ reduce_threadgrid_overlap(gmx_pme_t pme,
         }
         pmegrid_g = &pmegrids->grid_th[fx*pmegrids->nc[YY]*pmegrids->nc[ZZ]];
         ox       += pmegrid_g->offset[XX];
-        if (!bCommX)
-        {
-            tx1 = min(ox + pmegrid_g->n[XX], ne[XX]);
-        }
-        else
-        {
-            tx1 = min(ox + pmegrid_g->n[XX], pme->pme_order);
-        }
+        /* Determine the end of our part of the source grid */
+        tx1 = min(ox + pmegrid_g->n[XX], ne[XX]);
 
         for (sy = 0; sy >= -pmegrids->nthread_comm[YY]; sy--)
         {
@@ -3927,14 +3920,8 @@ reduce_threadgrid_overlap(gmx_pme_t pme,
             }
             pmegrid_g = &pmegrids->grid_th[fy*pmegrids->nc[ZZ]];
             oy       += pmegrid_g->offset[YY];
-            if (!bCommY)
-            {
-                ty1 = min(oy + pmegrid_g->n[YY], ne[YY]);
-            }
-            else
-            {
-                ty1 = min(oy + pmegrid_g->n[YY], pme->pme_order);
-            }
+            /* Determine the end of our part of the source grid */
+            ty1 = min(oy + pmegrid_g->n[YY], ne[YY]);
 
             for (sz = 0; sz >= -pmegrids->nthread_comm[ZZ]; sz--)
             {