Merge release-2019 into master

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

diff --git a/src/gromacs/mdlib/shake.cpp b/src/gromacs/mdlib/shake.cpp
index 79b82c8c18e2211a400ccadb03e8100043e4a135..7d8a05465e1b5f1d7921bc60a30f122276608e1a 100644 (file)
--- a/src/gromacs/mdlib/shake.cpp
+++ b/src/gromacs/mdlib/shake.cpp
@@ -108,6 +108,17 @@ shakedata *shake_init()
     return d;
 }
 
+void done_shake(shakedata *d)
+{
+    sfree(d->rij);
+    sfree(d->half_of_reduced_mass);
+    sfree(d->distance_squared_tolerance);
+    sfree(d->constraint_distance_squared);
+    sfree(d->sblock);
+    sfree(d->scaled_lagrange_multiplier);
+    sfree(d);
+}
+
 typedef struct {
     int iatom[3];
     int blocknr;
@@ -184,6 +195,7 @@ make_shake_sblock_serial(shakedata *shaked,
     ncons = idef->il[F_CONSTR].nr/3;
 
     init_blocka(&sblocks);
+    sfree(sblocks.index); // To solve memory leak
     gen_sblocks(nullptr, 0, md.homenr, idef, &sblocks, FALSE);
 
     /*
@@ -276,9 +288,10 @@ make_shake_sblock_serial(shakedata *shaked,
     resizeLagrangianData(shaked, ncons);
 }
 
+// TODO: Check if this code is useful. It might never be called.
 void
-make_shake_sblock_dd(shakedata *shaked,
-                     const t_ilist *ilcon, const t_block *cgs,
+make_shake_sblock_dd(shakedata          *shaked,
+                     const t_ilist      *ilcon,
                      const gmx_domdec_t *dd)
 {
     int      ncons, c, cg;
@@ -296,10 +309,10 @@ make_shake_sblock_dd(shakedata *shaked,
     cg              = 0;
     for (c = 0; c < ncons; c++)
     {
-        if (c == 0 || iatom[1] >= cgs->index[cg+1])
+        if (c == 0 || iatom[1] >= cg + 1)
         {
             shaked->sblock[shaked->nblocks++] = 3*c;
-            while (iatom[1] >= cgs->index[cg+1])
+            while (iatom[1] >= cg + 1)
             {
                 cg++;
             }