Merge release-4-5-patches into release-4-6

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

diff --git a/src/mdlib/shellfc.c b/src/mdlib/shellfc.c
index 638f2b2bddb7aa1ba0bc076918eb365fb8ec5db4..5b6fa615b44815a0ebb718503bbf243814aec087 100644 (file)
--- a/src/mdlib/shellfc.c
+++ b/src/mdlib/shellfc.c
@@ -200,7 +200,7 @@ gmx_shellfc_t init_shell_flexcon(FILE *fplog,
   int         i,j,nmol,type,mb,mt,a_offset,cg,mol,ftype,nra;
   real        qS,alpha;
   int         aS,aN=0; /* Shell and nucleus */
-  int         bondtypes[] = { F_BONDS, F_HARMONIC, F_CUBICBONDS, F_POLARIZATION, F_WATER_POL };
+  int         bondtypes[] = { F_BONDS, F_HARMONIC, F_CUBICBONDS, F_POLARIZATION, F_ANHARM_POL, F_WATER_POL };
 #define NBT asize(bondtypes)
   t_iatom     *ia;
   gmx_mtop_atomloop_block_t aloopb;
@@ -304,6 +304,7 @@ gmx_shellfc_t init_shell_flexcon(FILE *fplog,
          case F_HARMONIC:
          case F_CUBICBONDS:
          case F_POLARIZATION:
+         case F_ANHARM_POL:
            if (atom[ia[1]].ptype == eptShell) {
              aS = ia[1];
              aN = ia[2];
@@ -361,6 +362,7 @@ gmx_shellfc_t init_shell_flexcon(FILE *fplog,
              shell[nsi].k    += ffparams->iparams[type].cubic.kb;
              break;
            case F_POLARIZATION:
+           case F_ANHARM_POL:
              if (!gmx_within_tol(qS, atom[aS].qB, GMX_REAL_EPS*10))
                gmx_fatal(FARGS,"polarize can not be used with qA(%e) != qB(%e) for atom %d of molecule block %d", qS, atom[aS].qB, aS+1, mb+1);
              shell[nsi].k    += sqr(qS)*ONE_4PI_EPS0/