git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9795 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/fix_deposit.cpp

@@ -55,6 +55,7 @@ FixDeposit::FixDeposit(LAMMPS *lmp, int narg, char **arg) :
 
   iregion = -1;
   idregion = NULL;
+  idnext = 0;
   globalflag = localflag = 0;
   lo = hi = deltasq = 0.0;
   nearsq = 0.0;
@@ -131,6 +132,17 @@ FixDeposit::FixDeposit(LAMMPS *lmp, int narg, char **arg) :
   ty *= yscale;
   tz *= zscale;
 
+  // maxtag_all = current max tag for all atoms
+
+  if (idnext) {
+    int *tag = atom->tag;
+    int nlocal = atom->nlocal;
+
+    int maxtag = 0;
+    for (int i = 0; i < nlocal; i++) maxtag = MAX(maxtag,tag[i]);
+    MPI_Allreduce(&maxtag,&maxtag_all,1,MPI_INT,MPI_MAX,world);
+  }
+
   // random number generator, same for all procs
 
   random = new RanPark(lmp,seed);
@@ -347,14 +359,19 @@ void FixDeposit::pre_exchange()
     error->warning(FLERR,"Particle deposition was unsuccessful",0);
 
   // reset global natoms
-  // set tag # of new particle beyond all previous atoms
+  // if idnext, set new atom ID to incremented maxtag_all
+  // else set new atom ID to value beyond all current atoms
   // if global map exists, reset it now instead of waiting for comm
-  // since deleting atoms messes up ghosts
+  // since adding an atom messes up ghosts
 
   if (success) {
     atom->natoms += 1;
     if (atom->tag_enable) {
-      atom->tag_extend();
+      if (idnext) {
+        maxtag_all++;
+        if (atom->nlocal && atom->tag[atom->nlocal-1] == 0) 
+          atom->tag[atom->nlocal-1] = maxtag_all;
+      } else atom->tag_extend();
       if (atom->map_style) {
         atom->nghost = 0;
         atom->map_init();
@@ -390,6 +407,12 @@ void FixDeposit::options(int narg, char **arg)
       idregion = new char[n];
       strcpy(idregion,arg[iarg+1]);
       iarg += 2;
+    } else if (strcmp(arg[iarg],"id") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal fix deposit command");
+      if (strcmp(arg[iarg+1],"max") == 0) idnext = 0;
+      else if (strcmp(arg[iarg+1],"next") == 0) idnext = 1;
+      else error->all(FLERR,"Illegal fix deposit command");
+      iarg += 2;
     } else if (strcmp(arg[iarg],"global") == 0) {
       if (iarg+3 > narg) error->all(FLERR,"Illegal fix deposit command");
       globalflag = 1;

src/fix_deposit.h

@@ -44,6 +44,7 @@ class FixDeposit : public Fix {
   double xlo,xhi,ylo,yhi,zlo,zhi;
   double tx,ty,tz;
   int nfirst,ninserted;
+  int idnext,maxtag_all;
   class RanPark *random;
 
   void options(int, char **);

src/pair_table.cpp

@@ -196,7 +196,7 @@ void PairTable::allocate()
 
 void PairTable::settings(int narg, char **arg)
 {
-  if (narg != 2) error->all(FLERR,"Illegal pair_style command");
+  if (narg < 2) error->all(FLERR,"Illegal pair_style command");
 
   // new settings
 
@@ -209,6 +209,20 @@ void PairTable::settings(int narg, char **arg)
   tablength = force->inumeric(arg[1]);
   if (tablength < 2) error->all(FLERR,"Illegal number of pair table entries");
 
+  // optional keywords
+  // assert the tabulation is compatible with a specific long-range solver
+
+  int iarg = 2;
+  while (iarg < narg) {
+    if (strcmp(arg[iarg],"ewald") == 0) ewaldflag = 1;
+    else if (strcmp(arg[iarg],"pppm") == 0) pppmflag = 1;
+    else if (strcmp(arg[iarg],"msm") == 0) msmflag = 1;
+    else if (strcmp(arg[iarg],"dispersion") == 0) dispersionflag = 1;
+    else if (strcmp(arg[iarg],"tip4p") == 0) tip4pflag = 1;
+    else error->all(FLERR,"Illegal pair_style command");
+    iarg++;
+  }
+
   // delete old tables, since cannot just change settings
 
   for (int m = 0; m < ntables; m++) free_table(&tables[m]);