Added fatal error for when people use energy files for computing dipoles. This

is broken due to the fact that the dipole is computed based on broken
molecules.

diff --git a/src/tools/gmx_dipoles.c b/src/tools/gmx_dipoles.c
index f55d52e8c6a5751498f2dfaec690efe8782886c8..1d1e3c48ee5fbdc8529b7ebdfa8598d665aa5ae9 100644 (file)
--- a/src/tools/gmx_dipoles.c
+++ b/src/tools/gmx_dipoles.c
@@ -890,6 +890,10 @@ static void do_dip(t_topology *top,int ePBC,real volume,
 
         muframelsq = gmx_stats_init();
     
+        /* Initialise */
+        for(m=0; (m<DIM); m++) 
+            M_av2[m] = 0;
+            
         if (bMU) 
         {
             /* Copy rvec into double precision local variable */
@@ -900,10 +904,8 @@ static void do_dip(t_topology *top,int ePBC,real volume,
         {
             /* Initialise */
             for(m=0; (m<DIM); m++) 
-            {
                 M_av[m] = 0;
-                M_av2[m] = 0;
-            }
+                
             gmx_rmpbc(gpbc,natom,box,x);
       
             /* Begin loop of all molecules in frame */
@@ -1123,7 +1125,8 @@ static void do_dip(t_topology *top,int ePBC,real volume,
             bCont = read_mu_from_enx(fmu,iVol,iMu,mu_t,&volume,&t,nre,fr); 
         else
             bCont = read_next_x(oenv,status,&t,natom,x,box);
-    } while (bCont);
+        timecheck=check_times(t);
+    } while (bCont && (timecheck == 0) );
   
     gmx_rmpbc_done(gpbc);
 
@@ -1385,6 +1388,8 @@ int gmx_dipoles(int argc,char *argv[])
         printf("WARNING: EpsilonRF = 0.0, this really means EpsilonRF = infinity\n");
 
     bMU   = opt2bSet("-en",NFILE,fnm);
+    if (bMU)
+        gmx_fatal(FARGS,"Due to new ways of treating molecules in GROMACS the total dipole in the energy file may be incorrect, because molecules can be split over periodic boundary conditions before computing the dipole. Please use your trajectory file.");
     bQuad = opt2bSet("-q",NFILE,fnm);
     bGkr  = opt2bSet("-g",NFILE,fnm);
     if (opt2parg_bSet("-ncos",asize(pa),pa)) {