more changes

src/compute_centroid_stress_atom.cpp

@@ -149,7 +149,7 @@ void ComputeCentroidStressAtom::init()
 
   if (fixflag) {
     for (int ifix = 0; ifix < modify->nfix; ifix++)
-      if (modify->fix[ifix]->virial_flag &&
+      if (modify->fix[ifix]->virial_peratom_flag &&
           modify->fix[ifix]->centroidstressflag == CENTROID_NOTAVAIL)
         error->all(FLERR, "Fix style does not support compute centroid/stress/atom");
   }
@@ -273,9 +273,11 @@ void ComputeCentroidStressAtom::compute_peratom()
   // fix styles are CENTROID_SAME or CENTROID_NOTAVAIL
 
   if (fixflag) {
-    for (int ifix = 0; ifix < modify->nfix; ifix++)
+    Fix **fix = modify->fix;
-      if (modify->fix[ifix]->virial_flag) {
+    int nfix = modify->nfix;
-        double **vatom = modify->fix[ifix]->vatom;
+    for (int ifix = 0; ifix < nfix; ifix++)
+      if (fix[ifix]->virial_peratom_flag && fix[ifix]->thermo_virial) {
+        double **vatom = fix[ifix]->vatom;
         if (vatom)
           for (i = 0; i < nlocal; i++) {
             for (j = 0; j < 6; j++)

src/compute_stress_atom.cpp

@@ -222,7 +222,7 @@ void ComputeStressAtom::compute_peratom()
     Fix **fix = modify->fix;
     int nfix = modify->nfix;
     for (int ifix = 0; ifix < nfix; ifix++)
-      if (fix[i]->virial_peratom_flag && fix[ifix]->virial_flag) {
+      if (fix[i]->virial_peratom_flag && fix[ifix]->thermo_virial) {
         double **vatom = modify->fix[ifix]->vatom;
         if (vatom)
           for (i = 0; i < nlocal; i++)

src/fix.cpp

@@ -67,7 +67,6 @@ Fix::Fix(LAMMPS *lmp, int /*narg*/, char **arg) :
   virial_global_flag = virial_peratom_flag = 0;
   ecouple_flag = 0;
   rigid_flag = 0;
-  peatom_flag = 0;
   no_change_box = 0;
   time_integrate = 0;
   time_depend = 0;
@@ -152,7 +151,8 @@ void Fix::modify_params(int narg, char **arg)
       if (iarg+2 > narg) error->all(FLERR,"Illegal fix_modify command");
       if (strcmp(arg[iarg+1],"no") == 0) thermo_energy = 0;
       else if (strcmp(arg[iarg+1],"yes") == 0) {
-        if (energy_flag == 0) error->all(FLERR,"Illegal fix_modify command");
+        if (energy_global_flag == 0 && energy_peratom_flag == 0)
+	  error->all(FLERR,"Illegal fix_modify command");
         thermo_energy = 1;
       } else error->all(FLERR,"Illegal fix_modify command");
       iarg += 2;
@@ -160,7 +160,8 @@ void Fix::modify_params(int narg, char **arg)
       if (iarg+2 > narg) error->all(FLERR,"Illegal fix_modify command");
       if (strcmp(arg[iarg+1],"no") == 0) thermo_virial = 0;
       else if (strcmp(arg[iarg+1],"yes") == 0) {
-        if (virial_flag == 0) error->all(FLERR,"Illegal fix_modify command");
+        if (virial_global_flag == 0 && virial_peratom_flag == 0)
+	  error->all(FLERR,"Illegal fix_modify command");
         thermo_virial = 1;
       } else error->all(FLERR,"Illegal fix_modify command");
       iarg += 2;

src/modify.cpp

@@ -510,7 +510,7 @@ double Modify::energy_couple()
 double Modify::energy_global()
 {
   double energy = 0.0;
-  for (i = 0; i < n_energy_global; i++)
+  for (int i = 0; i < n_energy_global; i++)
     energy += fix[list_energy_global[i]]->compute_scalar();
   return energy;
 }

src/thermo.cpp

@@ -1366,7 +1366,8 @@ int Thermo::evaluate_keyword(const char *word, double *answer)
     compute_enthalpy();
 
   } else if (strcmp(word,"ecouple") == 0) compute_ecouple();
-  } else if (strcmp(word,"econserve") == 0) {
+
+  else if (strcmp(word,"econserve") == 0) {
     if (!pe)
       error->all(FLERR,
                  "Thermo keyword in variable requires thermo to use/init pe");
@@ -1765,7 +1766,7 @@ void Thermo::compute_etotal()
 
 void Thermo::compute_ecouple()
 {
-  dvalue = modify->ecouple();
+  dvalue = modify->energy_couple();
 }
 
 /* ---------------------------------------------------------------------- */