update formatting to closer match LAMMPS' programming style

src/USER-PLUMED/fix_plumed.cpp

@@ -55,6 +55,8 @@
 
 #include "plumed/wrapper/Plumed.h"
 
+/* -------------------------------------------------------------------- */
+
 using namespace LAMMPS_NS;
 using namespace FixConst;
 
@@ -62,28 +64,37 @@ using namespace FixConst;
 
 FixPlumed::FixPlumed(LAMMPS *lmp, int narg, char **arg) :
   Fix(lmp, narg, arg),
-  p(NULL),
+  p(NULL), nlocal(0), gatindex(NULL), masses(NULL), charges(NULL),
-  nlocal(0),
+  id_pe(NULL), id_press(NULL)
-  gatindex(NULL),
-  masses(NULL),
-  charges(NULL),
-  id_pe(NULL),
-  id_press(NULL)
 {
-// Not sure this is really necessary:
-  if (!atom->tag_enable) error->all(FLERR,"fix plumed requires atom tags");
-// Initialize plumed:
-  p=new PLMD::Plumed;
-// Check API version
-  int api_version; p->cmd("getApiVersion",&api_version);
-  if( api_version>6 ) error->all(FLERR,"invalid api version for PLUMED");
 
-// If the -partition option is activated then enable inter-partition communication
+  if (!atom->tag_enable)
+    error->all(FLERR,"Fix plumed requires atom tags");
+
+  if (igroup != 0 && comm->me == 0)
+    error->warning(FLERR,"Fix group for fix plumed is not 'all'. "
+                   "Group will be ignored.");
+
+
+  p=new PLMD::Plumed;
+
+  // Check API version
+
+  int api_version;
+  p->cmd("getApiVersion",&api_version);
+  if (api_version > 6)
+    error->all(FLERR,"Incompatible API version for PLUMED in fix plumed");
+
+  // If the -partition option is activated then enable
+  // inter-partition communication
+
   if (universe->existflag == 1) {
     int me;
     MPI_Comm inter_comm;
     MPI_Comm_rank(world,&me);
+
     // Change MPI_COMM_WORLD to universe->uworld which seems more appropriate
+
     MPI_Comm_split(universe->uworld,me,0,&inter_comm);
     p->cmd("GREX setMPIIntracomm",&world);
     if (me == 0) {
@@ -94,9 +105,12 @@ FixPlumed::FixPlumed(LAMMPS *lmp, int narg, char **arg) :
     }
     p->cmd("GREX init",NULL);
   }
+
   // The general communicator is independent of the existence of partitions,
   // if there are partitions, world is defined within each partition,
-  //   whereas if partitions are not defined then world is equal to MPI_COMM_WORLD.
+  // whereas if partitions are not defined then world is equal to
+  // MPI_COMM_WORLD.
+
   p->cmd("setMPIComm",&world);
 
   // Set up units
@@ -144,8 +158,9 @@ FixPlumed::FixPlumed(LAMMPS *lmp, int narg, char **arg) :
   // Read fix parameters:
   int next=0;
   for (int i=3;i<narg;++i) {
-    if(!strcmp(arg[i],"outfile")) next=1;
+    if (!strcmp(arg[i],"outfile")) {
-    else if(next==1){
+      next=1;
+    } else if (next==1) {
       if (universe->existflag == 1) {
         // Each replica writes an independent log file
         //  with suffix equal to the replica id
@@ -160,13 +175,13 @@ FixPlumed::FixPlumed(LAMMPS *lmp, int narg, char **arg) :
         p->cmd("setLogFile",arg[i]);
         next=0;
       }
-    }
+    } else if (!strcmp(arg[i],"plumedfile")) {
-    else if(!strcmp(arg[i],"plumedfile"))next=2;
+      next=2;
-    else if(next==2){
+    } else if (next==2) {
       p->cmd("setPlumedDat",arg[i]);
       next=0;
-    }
+    } else error->all(FLERR,"Syntax error - use 'fix <fix-ID> plumed "
-    else error->all(FLERR,"syntax error in fix plumed - use 'fix name plumed plumedfile plumed.dat outfile plumed.out' ");
+                      "plumedfile plumed.dat outfile plumed.out' ");
   }
   if (next==1) error->all(FLERR,"missing argument for outfile option");
   if (next==2) error->all(FLERR,"missing argument for plumedfile option");
@@ -184,9 +199,11 @@ FixPlumed::FixPlumed(LAMMPS *lmp, int narg, char **arg) :
   scalar_flag = 1;
 
   // This is the real initialization:
+
   p->cmd("init");
 
   // Define compute to calculate potential energy
+
   id_pe = new char[7];
   id_pe = (char *) "plmd_pe";
   char **newarg = new char*[3];