Merge branch release-2016

[alexxy/gromacs.git] / src / gromacs / ewald / pme-solve.cpp

diff --git a/src/gromacs/ewald/pme-solve.cpp b/src/gromacs/ewald/pme-solve.cpp
index f35730d075cefeda83b4e4ed3f3b65d353b41590..e250581ca9e1d01a45e225bd15136ecf104b21ee 100644 (file)
--- a/src/gromacs/ewald/pme-solve.cpp
+++ b/src/gromacs/ewald/pme-solve.cpp
@@ -154,27 +154,31 @@ void pme_init_all_work(struct pme_solve_work_t **work, int nthread, int nkx)
 
 static void free_work(struct pme_solve_work_t *work)
 {
-    sfree(work->mhx);
-    sfree(work->mhy);
-    sfree(work->mhz);
-    sfree(work->m2);
-    sfree_aligned(work->denom);
-    sfree_aligned(work->tmp1);
-    sfree_aligned(work->tmp2);
-    sfree_aligned(work->eterm);
-    sfree(work->m2inv);
+    if (work)
+    {
+        sfree(work->mhx);
+        sfree(work->mhy);
+        sfree(work->mhz);
+        sfree(work->m2);
+        sfree_aligned(work->denom);
+        sfree_aligned(work->tmp1);
+        sfree_aligned(work->tmp2);
+        sfree_aligned(work->eterm);
+        sfree(work->m2inv);
+    }
 }
 
 void pme_free_all_work(struct pme_solve_work_t **work, int nthread)
 {
-    int thread;
-
-    for (thread = 0; thread < nthread; thread++)
+    if (*work)
     {
-        free_work(&(*work)[thread]);
+        for (int thread = 0; thread < nthread; thread++)
+        {
+            free_work(&(*work)[thread]);
+        }
     }
-    sfree(work);
-    *work = NULL;
+    sfree(*work);
+    *work = nullptr;
 }
 
 void get_pme_ener_vir_q(struct pme_solve_work_t *work, int nthread,
@@ -301,8 +305,7 @@ gmx_inline static void calc_exponentials_lj(int start, int end, real *r, real *t
 }
 #endif
 
-int solve_pme_yzx(struct gmx_pme_t *pme, t_complex *grid,
-                  real ewaldcoeff, real vol,
+int solve_pme_yzx(const gmx_pme_t *pme, t_complex *grid, real vol,
                   gmx_bool bEnerVir,
                   int nthread, int thread)
 {
@@ -312,7 +315,8 @@ int solve_pme_yzx(struct gmx_pme_t *pme, t_complex *grid,
     int                      kx, ky, kz, maxkx, maxky;
     int                      nx, ny, nz, iyz0, iyz1, iyz, iy, iz, kxstart, kxend;
     real                     mx, my, mz;
-    real                     factor = M_PI*M_PI/(ewaldcoeff*ewaldcoeff);
+    real                     ewaldcoeff = pme->ewaldcoeff_q;
+    real                     factor     = M_PI*M_PI/(ewaldcoeff*ewaldcoeff);
     real                     ets2, struct2, vfactor, ets2vf;
     real                     d1, d2, energy = 0;
     real                     by, bz;
@@ -552,8 +556,7 @@ int solve_pme_yzx(struct gmx_pme_t *pme, t_complex *grid,
     return local_ndata[YY]*local_ndata[XX];
 }
 
-int solve_pme_lj_yzx(struct gmx_pme_t *pme, t_complex **grid, gmx_bool bLB,
-                     real ewaldcoeff, real vol,
+int solve_pme_lj_yzx(const gmx_pme_t *pme, t_complex **grid, gmx_bool bLB, real vol,
                      gmx_bool bEnerVir, int nthread, int thread)
 {
     /* do recip sum over local cells in grid */
@@ -562,7 +565,8 @@ int solve_pme_lj_yzx(struct gmx_pme_t *pme, t_complex **grid, gmx_bool bLB,
     int                      kx, ky, kz, maxkx, maxky;
     int                      nx, ny, nz, iy, iyz0, iyz1, iyz, iz, kxstart, kxend;
     real                     mx, my, mz;
-    real                     factor = M_PI*M_PI/(ewaldcoeff*ewaldcoeff);
+    real                     ewaldcoeff = pme->ewaldcoeff_lj;
+    real                     factor     = M_PI*M_PI/(ewaldcoeff*ewaldcoeff);
     real                     ets2, ets2vf;
     real                     eterm, vterm, d1, d2, energy = 0;
     real                     by, bz;