Fixes issue with vsiten and Verlet buffers

Commit 0336ab2d only fixed part of the vsiten issue in the Verlet
buffer calculation code. Parameters were read from incorrect memory
locations, which could lead to a segmentation fault or incorrect
masses for vsiten particles. It unlikely that this affected results.
Part of #1579.

Change-Id: I76cdb94e34194d2f6d49d98a49486ce1df76d91a

diff --git a/src/kernel/calc_verletbuf.c b/src/kernel/calc_verletbuf.c
index 64a79f753020fe105f857c9d359f385153a00a60..9b1967e44cf1c93e05c316c4165be7a1c4b81464 100644 (file)
--- a/src/kernel/calc_verletbuf.c
+++ b/src/kernel/calc_verletbuf.c
@@ -210,8 +210,8 @@ static void get_vsite_masses(const gmx_moltype_t *moltype,
             for (i = 0; i < il->nr; i += 1+NRAL(ft))
             {
                 const t_iparams *ip;
-                real             cam[5], inv_mass, m_aj;
-                int              a1, j, aj, coeff;
+                real             cam[5], inv_mass, coeff, m_aj;
+                int              a1, j, aj;
 
                 ip = &ffparams->iparams[il->iatoms[i]];
 
@@ -249,10 +249,10 @@ static void get_vsite_masses(const gmx_moltype_t *moltype,
                     case F_VSITEN:
                         /* Exact */
                         inv_mass = 0;
-                        for (j = 0; j < 3*ip->vsiten.n; j += 3)
+                        for (j = 0; j < 3*ffparams->iparams[il->iatoms[i]].vsiten.n; j += 3)
                         {
                             aj    = il->iatoms[i+j+2];
-                            coeff = ip[il->iatoms[i+j]].vsiten.a;
+                            coeff = ffparams->iparams[il->iatoms[i+j]].vsiten.a;
                             if (moltype->atoms.atom[aj].ptype == eptVSite)
                             {
                                 m_aj = vsite_m[aj];