move file opening step to reax/c function. simplify code.

src/USER-REAXC/pair_reaxc.cpp

@@ -121,6 +121,7 @@ PairReaxC::PairReaxC(LAMMPS *lmp) : Pair(lmp)
   system->pair_ptr = this;
   system->error_ptr = error;
   control->error_ptr = error;
+  control->lmp_ptr = lmp;
 
   system->omp_active = 0;
 
@@ -314,16 +315,7 @@ void PairReaxC::coeff( int nargs, char **args )
 
   // read ffield file
 
-  char *file = args[2];
-  FILE *fp;
-  fp = utils::open_potential(file,lmp,nullptr);
-  if (fp != nullptr)
-    Read_Force_Field(fp, &(system->reax_param), control);
-  else {
-      char str[128];
-      snprintf(str,128,"Cannot open ReaxFF potential file %s",file);
-      error->all(FLERR,str);
-  }
+  Read_Force_Field(args[2], &(system->reax_param), control);
 
   // read args that map atom types to elements in potential file
   // map[i] = which element the Ith atom type is, -1 if "NULL"

src/USER-REAXC/reaxc_control.cpp

@@ -31,6 +31,9 @@
 #include "reaxc_tool_box.h"
 
 #include "error.h"
+#include "utils.h"
+
+using LAMMPS_NS::utils::getsyserror;
 
 char Read_Control_File( char *control_file, control_params* control,
                         output_controls *out_control )
@@ -42,7 +45,9 @@ char Read_Control_File( char *control_file, control_params* control,
 
   /* open control file */
   if ((fp = fopen( control_file, "r" ) ) == nullptr) {
-    control->error_ptr->all(FLERR, "The control file cannot be opened");
+    control->error_ptr->all(FLERR,fmt::format("The control file {} cannot be "
+                                              "opened: {}",control_file,
+                                              getsyserror()));
   }
 
   /* assign default values */

src/USER-REAXC/reaxc_ffield.cpp

@@ -25,16 +25,22 @@
   ----------------------------------------------------------------------*/
 
 #include "reaxc_ffield.h"
+
 #include <mpi.h>
 #include <cctype>
 #include <cmath>
 #include <cstdlib>
+#include <cstdio>
 #include <cstring>
 #include "reaxc_defs.h"
 #include "error.h"
 #include "reaxc_tool_box.h"
+#include "utils.h"
 
-char Read_Force_Field( FILE *fp, reax_interaction *reax,
+using LAMMPS_NS::utils::open_potential;
+using LAMMPS_NS::utils::getsyserror;
+
+void Read_Force_Field(const char *filename, reax_interaction *reax,
                        control_params *control )
 {
   char    *s;
@@ -46,6 +52,11 @@ char Read_Force_Field( FILE *fp, reax_interaction *reax,
   double     val;
   int me = control->me;
 
+  FILE *fp = open_potential(filename,control->lmp_ptr,nullptr);
+  if (!fp)
+    control->error_ptr->all(FLERR,fmt::format("Cannot open ReaxFF potential "
+                                              "file {}: {}",filename,
+                                              getsyserror()));
   s = (char*) malloc(sizeof(char)*MAX_LINE);
   tmp = (char**) malloc(sizeof(char*)*MAX_TOKENS);
   for (i=0; i < MAX_TOKENS; i++)
@@ -66,7 +77,7 @@ char Read_Force_Field( FILE *fp, reax_interaction *reax,
     fclose(fp);
     free(s);
     free(tmp);
-    return 1;
+    return;
   }
 
   reax->gp.n_global = n;
@@ -734,6 +745,4 @@ char Read_Force_Field( FILE *fp, reax_interaction *reax,
   // close file
 
   fclose(fp);
-
-  return SUCCESS;
 }

src/USER-REAXC/reaxc_ffield.h

@@ -28,8 +28,7 @@
 #define __FFIELD_H_
 
 #include "reaxc_types.h"
-#include <cstdio>
 
-char Read_Force_Field( FILE*, reax_interaction*, control_params* );
+void Read_Force_Field(const char *, reax_interaction *, control_params *);
 
 #endif

src/USER-REAXC/reaxc_types.h

@@ -32,7 +32,12 @@
 #include <cstdio>
 #include "accelerator_kokkos.h"
 
-namespace LAMMPS_NS { class Error;}
+// forward declarations
+namespace LAMMPS_NS {
+  class Error;
+  class LAMMPS;
+  class Pair;
+}
 
 #if defined LMP_USER_OMP
 #define OMP_TIMING 0
@@ -406,8 +411,8 @@ struct _reax_system
   boundary_cutoff  bndry_cuts;
   reax_atom       *my_atoms;
 
-  class LAMMPS_NS::Error *error_ptr;
-  class LAMMPS_NS::Pair *pair_ptr;
+  LAMMPS_NS::Error *error_ptr;
+  LAMMPS_NS::Pair  *pair_ptr;
   int my_bonds;
   int mincap,minhbonds;
   double safezone, saferzone;
@@ -486,9 +491,9 @@ typedef struct
 
   int lgflag;
   int enobondsflag;
-  class LAMMPS_NS::Error *error_ptr;
+  LAMMPS_NS::Error  *error_ptr;
+  LAMMPS_NS::LAMMPS *lmp_ptr;
   int me;
-
 } control_params;