Update pair eam

src/MANYBODY/pair_eam.cpp

@@ -29,6 +29,8 @@
 #include "error.h"
 #include "update.h"
 #include "utils.h"
+#include "tokenizer.h"
+#include "potential_file_reader.h"
 
 using namespace LAMMPS_NS;
 
@@ -462,30 +464,42 @@ void PairEAM::read_file(char *filename)
 {
   Funcfl *file = &funcfl[nfuncfl-1];
 
-  int me = comm->me;
+  if(comm->me == 0) {
-  FILE *fptr;
+    PotentialFileReader reader(lmp, filename, "EAM");
-  char line[MAXLINE];
 
-  if (me == 0) {
+    try {
-    fptr = force->open_potential(filename);
+      char * line = nullptr;
-    if (fptr == NULL) {
+
-      char str[128];
+      reader.skip_line();
-      snprintf(str,128,"Cannot open EAM potential file %s",filename);
+
-      error->one(FLERR,str);
+      line = reader.next_line(2);
+      ValueTokenizer values(line);
+      values.next_int(); // ignore
+      file->mass = values.next_double();
+
+      line = reader.next_line(5);
+      values = ValueTokenizer(line);
+      file->nrho = values.next_int();
+      file->drho = values.next_double();
+      file->nr   = values.next_int();
+      file->dr   = values.next_double();
+      file->cut  = values.next_double();
+
+      if ((file->nrho <= 0) || (file->nr <= 0) || (file->dr <= 0.0))
+        error->one(FLERR,"Invalid EAM potential file");
+      
+      memory->create(file->frho, (file->nrho+1), "pair:frho");
+      memory->create(file->rhor, (file->nr+1), "pair:rhor");
+      memory->create(file->zr, (file->nr+1), "pair:zr");
+
+      reader.next_dvector(file->nrho, &file->frho[1]);
+      reader.next_dvector(file->nr, &file->zr[1]);
+      reader.next_dvector(file->nr, &file->rhor[1]);
+    } catch (TokenizerException & e) {
+      error->one(FLERR, e.what());
     }
   }
 
-  int tmp,nwords;
-  if (me == 0) {
-    utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error);
-    utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error);
-    sscanf(line,"%d %lg",&tmp,&file->mass);
-    utils::sfgets(FLERR,line,MAXLINE,fptr,filename,error);
-    nwords = sscanf(line,"%d %lg %d %lg %lg",
-           &file->nrho,&file->drho,&file->nr,&file->dr,&file->cut);
-  }
-
-  MPI_Bcast(&nwords,1,MPI_INT,0,world);
   MPI_Bcast(&file->mass, 1, MPI_DOUBLE, 0, world);
   MPI_Bcast(&file->nrho, 1, MPI_INT, 0, world);
   MPI_Bcast(&file->drho, 1, MPI_DOUBLE, 0, world);
@@ -493,23 +507,15 @@ void PairEAM::read_file(char *filename)
   MPI_Bcast(&file->dr, 1, MPI_DOUBLE, 0, world);
   MPI_Bcast(&file->cut, 1, MPI_DOUBLE, 0, world);
 
-  if ((nwords != 5) || (file->nrho <= 0) || (file->nr <= 0) || (file->dr <= 0.0))
+  if(comm->me != 0) {
-    error->all(FLERR,"Invalid EAM potential file");
-
     memory->create(file->frho, (file->nrho+1), "pair:frho");
     memory->create(file->rhor, (file->nr+1), "pair:rhor");
     memory->create(file->zr, (file->nr+1), "pair:zr");
+  }
 
-  if (me == 0) grab(fptr,file->nrho,&file->frho[1]);
   MPI_Bcast(&file->frho[1], file->nrho, MPI_DOUBLE, 0, world);
-
-  if (me == 0) grab(fptr,file->nr,&file->zr[1]);
   MPI_Bcast(&file->zr[1], file->nr, MPI_DOUBLE, 0, world);
-
-  if (me == 0) grab(fptr,file->nr,&file->rhor[1]);
   MPI_Bcast(&file->rhor[1], file->nr, MPI_DOUBLE, 0, world);
-
-  if (me == 0) fclose(fptr);
 }
 
 /* ----------------------------------------------------------------------

src/potential_file_reader.cpp

@@ -21,6 +21,7 @@
 #include "comm.h"
 #include "potential_file_reader.h"
 #include "utils.h"
+#include "tokenizer.h"
 
 #include <cstring>
 
@@ -28,7 +29,7 @@ using namespace LAMMPS_NS;
 
 PotentialFileReader::PotentialFileReader(LAMMPS *lmp,
                                          const std::string &filename,
-                                         const std::string &potential_name) : Pointers(lmp) {
+                                         const std::string &potential_name) : Pointers(lmp), filename(filename) {
   if (comm->me != 0) {
     error->one(FLERR, "PotentialFileReader should only be called by proc 0!");
   }
@@ -46,6 +47,16 @@ PotentialFileReader::~PotentialFileReader() {
   fclose(fp);
 }
 
+void PotentialFileReader::skip_line() {
+  char *ptr = fgets(line, MAXLINE, fp);
+  if (ptr == nullptr) {
+    // EOF
+    char str[128];
+    snprintf(str, 128, "Missing line in %s potential file!", potential_name.c_str());
+    error->one(FLERR, str);
+  }
+}
+
 char *PotentialFileReader::next_line(int nparams) {
   // concatenate lines until have nparams words
   int n = 0;
@@ -95,3 +106,24 @@ char *PotentialFileReader::next_line(int nparams) {
 
   return line;
 }
+
+void PotentialFileReader::next_dvector(int n, double * list) {
+  int i = 0;
+  while (i < n) {
+    char *ptr = fgets(line, MAXLINE, fp);
+
+    if (ptr == nullptr) {
+      // EOF
+      if (i < n) {
+        char str[128];
+        snprintf(str, 128, "Incorrect format in %s potential file! %d/%d values", potential_name.c_str(), i, n);
+        error->one(FLERR, str);
+      }
+    }
+
+    ValueTokenizer values(line);
+    while(values.has_next()) {
+      list[i++] = values.next_double();
+    }
+  }
+}

src/potential_file_reader.h

@@ -26,6 +26,7 @@ namespace LAMMPS_NS
 {
   class PotentialFileReader : protected Pointers {
     std::string potential_name;
+    std::string filename;
     static const int MAXLINE = 1024;
     char line[MAXLINE];
     FILE *fp;
@@ -34,7 +35,9 @@ namespace LAMMPS_NS
     PotentialFileReader(class LAMMPS *lmp, const std::string &filename, const std::string &potential_name);
     ~PotentialFileReader();
 
+    void skip_line();
     char * next_line(int nparams);
+    void next_dvector(int n, double * list);
   };
 
 } // namespace LAMMPS_NS