Update pair tersoff mod c

src/MANYBODY/pair_tersoff_mod_c.cpp

@@ -26,6 +26,8 @@
 #include "memory.h"
 #include "error.h"
 #include "utils.h"
+#include "tokenizer.h"
+#include "potential_file_reader.h"
 
 using namespace LAMMPS_NS;
 
@@ -36,93 +38,40 @@ using namespace LAMMPS_NS;
 
 void PairTersoffMODC::read_file(char *file)
 {
-  int params_per_line = 21;
-  char **words = new char*[params_per_line+1];
-
   memory->sfree(params);
-  params = NULL;
+  params = nullptr;
   nparams = maxparam = 0;
 
   // open file on proc 0
 
-  FILE *fp;
   if (comm->me == 0) {
-    fp = force->open_potential(file);
+    PotentialFileReader reader(lmp, file, "Tersoff");
-    if (fp == NULL) {
+    char * line;
-      char str[128];
-      snprintf(str,128,"Cannot open Tersoff potential file %s",file);
-      error->one(FLERR,str);
-    }
-  }
 
-  // read each line out of file, skipping blank lines or leading '#'
+    while(line = reader.next_line(NPARAMS_PER_LINE)) {
-  // store line of params if all 3 element tags are in element list
+      try {
+        ValueTokenizer values(line, " \t\n\r\f");
 
-  int n,nwords,ielement,jelement,kelement;
+        std::string iname = values.next_string();
-  char line[MAXLINE],*ptr;
+        std::string jname = values.next_string();
-  int eof = 0;
+        std::string kname = values.next_string();
-
-  while (1) {
-    if (comm->me == 0) {
-      ptr = fgets(line,MAXLINE,fp);
-      if (ptr == NULL) {
-            eof = 1;
-            fclose(fp);
-      } else n = strlen(line) + 1;
-    }
-    MPI_Bcast(&eof,1,MPI_INT,0,world);
-    if (eof) break;
-    MPI_Bcast(&n,1,MPI_INT,0,world);
-    MPI_Bcast(line,n,MPI_CHAR,0,world);
-
-    // strip comment, skip line if blank
-
-    if ((ptr = strchr(line,'#'))) *ptr = '\0';
-    nwords = utils::count_words(line);
-    if (nwords == 0) continue;
-
-    // concatenate additional lines until have params_per_line words
-
-    while (nwords < params_per_line) {
-      n = strlen(line);
-      if (comm->me == 0) {
-        ptr = fgets(&line[n],MAXLINE-n,fp);
-        if (ptr == NULL) {
-              eof = 1;
-              fclose(fp);
-        } else n = strlen(line) + 1;
-      }
-      MPI_Bcast(&eof,1,MPI_INT,0,world);
-      if (eof) break;
-      MPI_Bcast(&n,1,MPI_INT,0,world);
-      MPI_Bcast(line,n,MPI_CHAR,0,world);
-      if ((ptr = strchr(line,'#'))) *ptr = '\0';
-      nwords = utils::count_words(line);
-    }
-
-    if (nwords != params_per_line)
-      error->all(FLERR,"Incorrect format in Tersoff potential file");
-
-    // words = ptrs to all words in line
-
-    nwords = 0;
-    words[nwords++] = strtok(line," \t\n\r\f");
-    while ((words[nwords++] = strtok(NULL," \t\n\r\f"))) continue;
 
         // ielement,jelement,kelement = 1st args
         // if all 3 args are in element list, then parse this line
-    // else skip to next line
+        // else skip to next entry in file
+        int ielement, jelement, kelement;
 
         for (ielement = 0; ielement < nelements; ielement++)
-      if (strcmp(words[0],elements[ielement]) == 0) break;
+          if (iname == elements[ielement]) break;
         if (ielement == nelements) continue;
         for (jelement = 0; jelement < nelements; jelement++)
-      if (strcmp(words[1],elements[jelement]) == 0) break;
+          if (jname == elements[jelement]) break;
         if (jelement == nelements) continue;
         for (kelement = 0; kelement < nelements; kelement++)
-      if (strcmp(words[2],elements[kelement]) == 0) break;
+          if (kname == elements[kelement]) break;
         if (kelement == nelements) continue;
 
+
         // load up parameter settings and error check their values
 
         if (nparams == maxparam) {
@@ -134,29 +83,30 @@ void PairTersoffMODC::read_file(char *file)
         params[nparams].ielement = ielement;
         params[nparams].jelement = jelement;
         params[nparams].kelement = kelement;
-    params[nparams].powerm = atof(words[3]);
+        params[nparams].powerm     = values.next_double();
-    params[nparams].lam3 = atof(words[4]);
+        params[nparams].lam3       = values.next_double();
-    params[nparams].h = atof(words[5]);
+        params[nparams].h          = values.next_double();
-    params[nparams].powern = atof(words[6]);
+        params[nparams].powern     = values.next_double();
-    params[nparams].beta = atof(words[7]);
+        params[nparams].beta       = values.next_double();
-    params[nparams].lam2 = atof(words[8]);
+        params[nparams].lam2       = values.next_double();
-    params[nparams].bigb = atof(words[9]);
+        params[nparams].bigb       = values.next_double();
-    params[nparams].bigr = atof(words[10]);
+        params[nparams].bigr       = values.next_double();
-    params[nparams].bigd = atof(words[11]);
+        params[nparams].bigd       = values.next_double();
-    params[nparams].lam1 = atof(words[12]);
+        params[nparams].lam1       = values.next_double();
-    params[nparams].biga = atof(words[13]);
+        params[nparams].biga       = values.next_double();
-    params[nparams].powern_del = atof(words[14]);
+        params[nparams].powern_del = values.next_double();
-    params[nparams].c1 = atof(words[15]);
+        params[nparams].c1         = values.next_double();
-    params[nparams].c2 = atof(words[16]);
+        params[nparams].c2         = values.next_double();
-    params[nparams].c3 = atof(words[17]);
+        params[nparams].c3         = values.next_double();
-    params[nparams].c4 = atof(words[18]);
+        params[nparams].c4         = values.next_double();
-    params[nparams].c5 = atof(words[19]);
+        params[nparams].c5         = values.next_double();
-    params[nparams].c0 = atof(words[20]);
+        params[nparams].c0         = values.next_double();
+        params[nparams].powermint = int(params[nparams].powerm);
+      } catch (TokenizerException & e) {
+        error->one(FLERR, e.what());
+      }
 
       // currently only allow m exponent of 1 or 3
-
-    params[nparams].powermint = int(params[nparams].powerm);
-
       if (
         params[nparams].powern < 0.0 ||
         params[nparams].beta < 0.0 ||
@@ -175,8 +125,16 @@ void PairTersoffMODC::read_file(char *file)
 
       nparams++;
     }
+  }
 
-  delete [] words;
+  MPI_Bcast(&nparams, 1, MPI_INT, 0, world);
+  MPI_Bcast(&maxparam, 1, MPI_INT, 0, world);
+
+  if(comm->me != 0) {
+    params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), "pair:params");
+  }
+
+  MPI_Bcast(params, maxparam*sizeof(Param), MPI_BYTE, 0, world);
 }
 
 /* ---------------------------------------------------------------------- */

src/MANYBODY/pair_tersoff_mod_c.h

@@ -29,6 +29,8 @@ class PairTersoffMODC : public PairTersoffMOD {
   PairTersoffMODC(class LAMMPS *lmp) : PairTersoffMOD(lmp) {};
   ~PairTersoffMODC() {}
 
+  static const int NPARAMS_PER_LINE = 21;
+
  protected:
   void read_file(char *);
   void repulsive(Param *, double, double &, int, double &);

unittest/formats/test_potential_file_reader.cpp

@@ -8,6 +8,7 @@
 #include "MANYBODY/pair_comb3.h"
 #include "MANYBODY/pair_tersoff.h"
 #include "MANYBODY/pair_tersoff_mod.h"
+#include "MANYBODY/pair_tersoff_mod_c.h"
 
 #include <mpi.h>
 
@@ -18,6 +19,7 @@ const int LAMMPS_NS::PairComb::NPARAMS_PER_LINE;
 const int LAMMPS_NS::PairComb3::NPARAMS_PER_LINE;
 const int LAMMPS_NS::PairTersoff::NPARAMS_PER_LINE;
 const int LAMMPS_NS::PairTersoffMOD::NPARAMS_PER_LINE;
+const int LAMMPS_NS::PairTersoffMODC::NPARAMS_PER_LINE;
 
 class PotenialFileReaderTest : public ::testing::Test {
 protected:
@@ -84,6 +86,15 @@ TEST_F(PotenialFileReaderTest, TersoffMod) {
     ASSERT_EQ(utils::count_words(line), PairTersoffMOD::NPARAMS_PER_LINE);
 }
 
+TEST_F(PotenialFileReaderTest, TersoffModC) {
+    ::testing::internal::CaptureStdout();
+    PotentialFileReader reader(lmp, "Si.tersoff.modc", "Tersoff");
+    ::testing::internal::GetCapturedStdout();
+
+    auto line = reader.next_line(PairTersoffMODC::NPARAMS_PER_LINE);
+    ASSERT_EQ(utils::count_words(line), PairTersoffMODC::NPARAMS_PER_LINE);
+}
+
 int main(int argc, char **argv)
 {
     MPI_Init(&argc, &argv);