rename dlm option to dipole/dlm and turn on dipole flag with it as well

doc/src/fix_nh.txt

@@ -56,8 +56,9 @@ keyword = {temp} or {iso} or {aniso} or {tri} or {x} or {y} or {z} or {xy} or {y
   {flip} value = {yes} or {no} = allow or disallow box flips when it becomes highly skewed
   {fixedpoint} values = x y z
     x,y,z = perform barostat dilation/contraction around this point (distance units)
-  {update} value = {dipole} update dipole orientation (only for sphere variants) 
-  {dlm} use Dullweber-Leimkuhler-McLachlan integrator to update the dipole orientation :pre
+  {update} value = {dipole} or {dipole/dlm}
+    dipole = update dipole orientation (only for sphere variants) 
+    dipole/dlm = use alternative Dullweber-Leimkuhler-McLachlan integrator to update the dipole orientation (only for sphere variants) :pre
 
 :ule
 
@@ -335,8 +336,12 @@ during the time integration.  This option should be used for models
 where a dipole moment is assigned to finite-size particles,
 e.g. spheroids via use of the "atom_style hybrid sphere
 dipole"_atom_style.html command.
-
-Instead of the default integrator used when the {update dipole} keyword/value pair is present, adding the {dlm} keyword enables the Dullweber-Leimkuhler-McLachlan integration scheme "(Dullweber)"_#nh-Dullweber for the dipole orientation.  This integrator is symplectic and time-reversible, giving better energy conservation and allows slightly longer timesteps at only a small additional computational cost. The {dlm} keyword may only be used together with {update dipole}.
+The default dipole orientation integrator can be changed the
+Dullweber-Leimkuhler-McLachlan integration scheme "(Dullweber)"_#nh-Dullweber
+when using {update} with the value {dipole/dlm}. This integrator
+is symplectic and time-reversible, giving better energy conservation
+and allows slightly longer timesteps at only a small additional
+computational cost.
 
 :line
 

doc/src/fix_nve_sphere.txt

@@ -16,19 +16,18 @@ fix ID group-ID nve/sphere :pre
 ID, group-ID are documented in "fix"_fix.html command :ulb,l
 nve/sphere = style name of this fix command :l
 zero or more keyword/value pairs may be appended :l
-keyword = {update} :l
-  {update} value = {dipole}
-    dipole = update orientation of dipole moment during integration :pre
-keyword = {dlm} :l
-  {dlm} 
-   use Dullweber-Leimkuhler-McLachlan integrator to update the dipole orientation :pre
+keyword = {update}
+  {update} value = {dipole} or {dipole/dlm}
+    dipole = update orientation of dipole moment during integration
+    dipole/dlm = use alternative Dullweber-Leimkuhler-McLachlan integrator to update the dipole orientation :pre
+
 :ule
 
 [Examples:]
 
 fix 1 all nve/sphere
 fix 1 all nve/sphere update dipole
-fix 1 all nve/sphere update dipole dlm :pre
+fix 1 all nve/sphere update dipole/dlm :pre
 
 [Description:]
 
@@ -46,8 +45,12 @@ during the time integration.  This option should be used for models
 where a dipole moment is assigned to finite-size particles,
 e.g. spheroids via use of the "atom_style hybrid sphere
 dipole"_atom_style.html command.
-
-Instead of the default integrator used when the {update dipole} keyword/value pair is present, adding the {dlm} keyword enables the Dullweber-Leimkuhler-McLachlan integration scheme "(Dullweber)"_#nve-Dullweber for the dipole orientation.  This integrator is symplectic and time-reversible, giving better energy conservation and allows slightly longer timesteps at only a small additional computational cost. The {dlm} keyword may only be used together with {update dipole}.
+The default dipole orientation integrator can be changed the
+Dullweber-Leimkuhler-McLachlan integration scheme "(Dullweber)"_#nh-Dullweber
+when using {update} with the value {dipole/dlm}. This integrator
+is symplectic and time-reversible, giving better energy conservation
+and allows slightly longer timesteps at only a small additional
+computational cost.
 
 :line
 

src/fix_nh.cpp

@@ -331,11 +331,11 @@ FixNH::FixNH(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
     } else if (strcmp(arg[iarg],"update") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command");
       if (strcmp(arg[iarg+1],"dipole") == 0) dipole_flag = 1;
-      else error->all(FLERR,"Illegal fix nvt/npt/nph command");
+      else if (strcmp(arg[iarg],"dipole/dlm") == 0) {
+        dipole_flag = 1;
+        dlm_flag = 1;
+      } else error->all(FLERR,"Illegal fix nvt/npt/nph command");
       iarg += 2;
-    } else if (strcmp(arg[iarg],"dlm") == 0) {
-      dlm_flag = 1;
-      iarg += 1;
     } else if (strcmp(arg[iarg],"fixedpoint") == 0) {
       if (iarg+4 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command");
       fixedpoint[0] = force->numeric(FLERR,arg[iarg+1]);
@@ -439,9 +439,6 @@ FixNH::FixNH(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
       error->all(FLERR,"Using update dipole flag requires atom attribute mu");
   }
   
-  if (dlm_flag && !dipole_flag)
-    error->all(FLERR,"The dlm flag must be used with update dipole");
-
   if ((tstat_flag && t_period <= 0.0) ||
       (p_flag[0] && p_period[0] <= 0.0) ||
       (p_flag[1] && p_period[1] <= 0.0) ||

src/fix_nve_sphere.cpp

@@ -52,11 +52,11 @@ FixNVESphere::FixNVESphere(LAMMPS *lmp, int narg, char **arg) :
     if (strcmp(arg[iarg],"update") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal fix nve/sphere command");
       if (strcmp(arg[iarg+1],"dipole") == 0) extra = DIPOLE;
-      else error->all(FLERR,"Illegal fix nve/sphere command");
+      else if (strcmp(arg[iarg+1],"dipole/dlm") == 0) {
+        extra = DIPOLE;
+        dlm = DLM;
+      } else error->all(FLERR,"Illegal fix nve/sphere command");
       iarg += 2;
-    } else if (strcmp(arg[iarg],"dlm") == 0) {
-      dlm = DLM;
-      iarg += 1;
     } else error->all(FLERR,"Illegal fix nve/sphere command");
   }
 
@@ -66,8 +66,6 @@ FixNVESphere::FixNVESphere(LAMMPS *lmp, int narg, char **arg) :
     error->all(FLERR,"Fix nve/sphere requires atom style sphere");
   if (extra == DIPOLE && !atom->mu_flag)
     error->all(FLERR,"Fix nve/sphere update dipole requires atom attribute mu");
-  if (dlm == DLM && extra != DIPOLE)
-    error->all(FLERR,"Fix nve/sphere dlm must be used with update dipole");
 }
 
 /* ---------------------------------------------------------------------- */
@@ -93,7 +91,7 @@ void FixNVESphere::init()
 
 void FixNVESphere::initial_integrate(int vflag)
 {
-  double dtfm,dtirotate,msq,scale,s2,c,inv_len_mu;
+  double dtfm,dtirotate,msq,scale,s2,inv_len_mu;
   double g[3];
   vector w, w_temp, a;
   matrix Q, Q_temp, R;