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src/ML-IAP/mliap_descriptor_snap.cpp

@@ -345,7 +345,7 @@ void MLIAPDescriptorSNAP::read_paramfile(char *paramfilename)
   chemflag = 0;
   bnormflag = 0;
   wselfallflag = 0;
-  switchinnerflag = 1;
+  switchinnerflag = 0;
 
   for (int i = 0; i < nelements; i++) delete[] elements[i];
   delete[] elements;

src/ML-SNAP/compute_sna_atom.cpp

@@ -54,7 +54,7 @@ ComputeSNAAtom::ComputeSNAAtom(LAMMPS *lmp, int narg, char **arg) :
   chemflag = 0;
   bnormflag = 0;
   wselfallflag = 0;
-  switchinnerflag = 1;
+  switchinnerflag = 0;
   nelements = 1;
 
   // offset by 1 to match up with types

src/ML-SNAP/compute_snad_atom.cpp

@@ -54,7 +54,7 @@ ComputeSNADAtom::ComputeSNADAtom(LAMMPS *lmp, int narg, char **arg) :
   chemflag = 0;
   bnormflag = 0;
   wselfallflag = 0;
-  switchinnerflag = 1;
+  switchinnerflag = 0;
   nelements = 1;
 
   // process required arguments

src/ML-SNAP/compute_snap.cpp

@@ -61,7 +61,7 @@ ComputeSnap::ComputeSnap(LAMMPS *lmp, int narg, char **arg) :
   chemflag = 0;
   bnormflag = 0;
   wselfallflag = 0;
-  switchinnerflag = 1;
+  switchinnerflag = 0;
   nelements = 1;
 
   // process required arguments

src/ML-SNAP/compute_snav_atom.cpp

@@ -53,7 +53,7 @@ ComputeSNAVAtom::ComputeSNAVAtom(LAMMPS *lmp, int narg, char **arg) :
   chemflag = 0;
   bnormflag = 0;
   wselfallflag = 0;
-  switchinnerflag = 1;
+  switchinnerflag = 0;
   nelements = 1;
 
   // process required arguments

src/ML-SNAP/pair_snap.cpp

@@ -674,7 +674,8 @@ void PairSNAP::read_files(char *coefffilename, char *paramfilename)
     if (eof) break;
     MPI_Bcast(line,MAXLINE,MPI_CHAR,0,world);
 
-    // strip comment, skip line if blank
+    // words = ptrs to all words in line
+    // strip single and double quotes from words
 
     std::vector<std::string> words;
     try {
@@ -684,12 +685,46 @@ void PairSNAP::read_files(char *coefffilename, char *paramfilename)
     }
 
     if (words.size() == 0) continue;
+
     if (words.size() < 2)
       error->all(FLERR,"Incorrect format in SNAP parameter file");
 
     auto keywd = words[0];
     auto keyval = words[1];
 
+    // check for keywords with one value per element
+
+    if (keywd == "rinner" || keywd == "drinner") {
+
+      if (nwords != nelements+1)
+        error->all(FLERR,"Incorrect SNAP parameter file");
+
+      if (comm->me == 0)
+	utils::logmesg(lmp,"SNAP keyword {} {} ... \n", keywd, keyval);
+
+      if (keywd == "rinner") {
+        for (int ielem = 0; ielem < nelements; ielem++) {
+          rinnerelem[ielem] = utils::numeric(FLERR,keyval,false,lmp);
+          keyval = strtok(nullptr,"' \t\n\r\f");
+        }
+        rinnerflag = 1;
+      } else if (keywd == "drinner") {
+	printf("drinner nelements = %d %s\n",nelements,keyval.c_str());
+        for (int ielem = 0; ielem < nelements; ielem++) {
+          drinnerelem[ielem] = utils::numeric(FLERR,keyval,false,lmp);
+          keyval = strtok(nullptr,"' \t\n\r\f");
+	  printf("drinner ielem = %d drinnerelem[ielem] = %g\n",ielem,drinnerelem[ielem]);
+        }
+        drinnerflag = 1;
+      }
+
+    } else {
+
+      // all other keywords take one value
+      
+      if (nwords != 2)
+        error->all(FLERR,"Incorrect SNAP parameter file");
+      
       if (comm->me == 0)
 	utils::logmesg(lmp,"SNAP keyword {} {}\n",keywd,keyval);
       
@@ -721,21 +756,10 @@ void PairSNAP::read_files(char *coefffilename, char *paramfilename)
 	chunksize = utils::inumeric(FLERR,keyval,false,lmp);
       else if (keywd == "parallelthresh")
 	parallel_thresh = utils::inumeric(FLERR,keyval,false,lmp);
-    else if (keywd == "rinner") {
-      for (int ielem = 0; ielem < nelements; ielem++) {
-	rinnerelem[ielem] = utils::numeric(FLERR,keyval,false,lmp);
-	keyval = strtok(nullptr,"' \t\n\r\f");
-      }
-      rinnerflag = 1;
-    } else if (keywd == "drinner") {
-      for (int ielem = 0; ielem < nelements; ielem++) {
-	drinnerelem[ielem] = utils::numeric(FLERR,keyval,false,lmp);
-	keyval = strtok(nullptr,"' \t\n\r\f");
-      }
-      drinnerflag = 1;
-    } else
+      else
 	error->all(FLERR,"Unknown parameter '{}' in SNAP parameter file", keywd);
     }
+  }
 
   if (rcutfacflag == 0 || twojmaxflag == 0)
     error->all(FLERR,"Incorrect SNAP parameter file");