Merge release-4-6 into release-5-0

[alexxy/gromacs.git] / src / gromacs / gmxpreprocess / grompp.c

diff --git a/src/gromacs/gmxpreprocess/grompp.c b/src/gromacs/gmxpreprocess/grompp.c
index 4c1e6d888b1d87f78ec401907d5bd23fb0829074..04ee47de4053d37c9ffca49f81165448a4312224 100644 (file)
--- a/src/gromacs/gmxpreprocess/grompp.c
+++ b/src/gromacs/gmxpreprocess/grompp.c
@@ -86,6 +86,7 @@
 #include "calc_verletbuf.h"
 #include "tomorse.h"
 #include "gromacs/imd/imd.h"
+#include "gromacs/utility/cstringutil.h"
 
 
 static int rm_interactions(int ifunc, int nrmols, t_molinfo mols[])
@@ -369,6 +370,41 @@ static void check_vel(gmx_mtop_t *mtop, rvec v[])
     }
 }
 
+static void check_shells_inputrec(gmx_mtop_t *mtop,
+                                  t_inputrec *ir,
+                                  warninp_t   wi)
+{
+    gmx_mtop_atomloop_all_t aloop;
+    t_atom                 *atom;
+    int                     a, nshells = 0;
+    char                    warn_buf[STRLEN];
+
+    aloop = gmx_mtop_atomloop_all_init(mtop);
+    while (gmx_mtop_atomloop_all_next(aloop, &a, &atom))
+    {
+        if (atom->ptype == eptShell ||
+            atom->ptype == eptBond)
+        {
+            nshells++;
+        }
+    }
+    if (IR_TWINRANGE(*ir) && (nshells > 0))
+    {
+        snprintf(warn_buf, STRLEN,
+                 "The combination of using shells and a twin-range cut-off is not supported");
+        warning_error(wi, warn_buf);
+    }
+    if ((nshells > 0) && (ir->nstcalcenergy != 1))
+    {
+        set_warning_line(wi, "unknown", -1);
+        snprintf(warn_buf, STRLEN,
+                 "There are %d shells, changing nstcalcenergy from %d to 1",
+                 nshells, ir->nstcalcenergy);
+        ir->nstcalcenergy = 1;
+        warning(wi, warn_buf);
+    }
+}
+
 static gmx_bool nint_ftype(gmx_mtop_t *mtop, t_molinfo *mi, int ftype)
 {
     int nint, mb;
@@ -1784,6 +1820,9 @@ int gmx_grompp(int argc, char *argv[])
         check_vel(sys, state.v);
     }
 
+    /* check for shells and inpurecs */
+    check_shells_inputrec(sys, ir, wi);
+
     /* check masses */
     check_mol(sys, wi);