git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11701 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/MANYBODY/pair_adp.cpp

@@ -547,7 +547,7 @@ void PairADP::read_file(char *filename)
   char line[MAXLINE];
 
   if (me == 0) {
-    fp = open_potential(filename);
+    fp = force->open_potential(filename);
     if (fp == NULL) {
       char str[128];
       sprintf(str,"Cannot open ADP potential file %s",filename);

src/MANYBODY/pair_airebo.cpp

@@ -3327,7 +3327,7 @@ void PairAIREBO::read_file(char *filename)
   // read file on proc 0
 
   if (me == 0) {
-    FILE *fp = open_potential(filename);
+    FILE *fp = force->open_potential(filename);
     if (fp == NULL) {
       char str[128];
       sprintf(str,"Cannot open AIREBO potential file %s",filename);

src/MANYBODY/pair_bop.cpp

@@ -8204,7 +8204,7 @@ void PairBOP::read_file(char *filename)
   rcore=0.1;
 
   if (me == 0) {
-    FILE *fp = open_potential(filename);
+    FILE *fp = force->open_potential(filename);
     if (fp == NULL) {
       char str[128];
       sprintf(str,"Cannot open BOP potential file %s",filename);
@@ -8264,7 +8264,7 @@ void PairBOP::read_file(char *filename)
   if (me == 0) {
     words = new char*[bop_types];
     for(i=0;i<bop_types;i++) words[i]=NULL;
-    FILE *fp = open_potential(filename);
+    FILE *fp = force->open_potential(filename);
     if (fp == NULL) {
       char str[128];
       sprintf(str,"Cannot open BOP potential file %s",filename);
@@ -8428,7 +8428,7 @@ void PairBOP::read_table(char *filename)
   MPI_Comm_rank(world,&me);
 
   if (me == 0) {
-    FILE *fp = open_potential(filename);
+    FILE *fp = force->open_potential(filename);
     if (fp == NULL) {
       char str[128];
       sprintf(str,"Cannot open BOP potential file %s",filename);
@@ -8477,7 +8477,7 @@ void PairBOP::read_table(char *filename)
   allocate();
 
   if (me == 0) {
-    FILE *fp = open_potential(filename);
+    FILE *fp = force->open_potential(filename);
     if (fp == NULL) {
       char str[128];
       sprintf(str,"Cannot open BOP potential file %s",filename);

src/MANYBODY/pair_comb.cpp

@@ -592,7 +592,7 @@ void PairComb::read_file(char *file)
 
   FILE *fp;
   if (comm->me == 0) {
-    fp = open_potential(file);
+    fp = force->open_potential(file);
     if (fp == NULL) {
       char str[128];
       sprintf(str,"Cannot open COMB potential file %s",file);

src/MANYBODY/pair_comb3.cpp

@@ -318,9 +318,9 @@ void PairComb3::read_lib()
   MPI_Comm_rank(world,&comm->me);
 
   // open libraray file on proc 0
-  
+
   if(comm->me == 0) {
-    FILE *fp =  open_potential("lib.comb3");
+    FILE *fp = force->open_potential("lib.comb3");
     if (fp == NULL) {
       char str[128];
       sprintf(str,"Cannot open COMB3 C library file \n");

src/MANYBODY/pair_eam.cpp

@@ -439,7 +439,7 @@ void PairEAM::read_file(char *filename)
   char line[MAXLINE];
 
   if (me == 0) {
-    fptr = open_potential(filename);
+    fptr = force->open_potential(filename);
     if (fptr == NULL) {
       char str[128];
       sprintf(str,"Cannot open EAM potential file %s",filename);

src/MANYBODY/pair_eam_alloy.cpp

@@ -21,6 +21,7 @@
 #include "pair_eam_alloy.h"
 #include "atom.h"
 #include "comm.h"
+#include "force.h"
 #include "memory.h"
 #include "error.h"
 
@@ -122,7 +123,7 @@ void PairEAMAlloy::read_file(char *filename)
   char line[MAXLINE];
 
   if (me == 0) {
-    fptr = open_potential(filename);
+    fptr = force->open_potential(filename);
     if (fptr == NULL) {
       char str[128];
       sprintf(str,"Cannot open EAM potential file %s",filename);

src/MANYBODY/pair_eam_fs.cpp

@@ -21,6 +21,7 @@
 #include "pair_eam_fs.h"
 #include "atom.h"
 #include "comm.h"
+#include "force.h"
 #include "memory.h"
 #include "error.h"
 
@@ -122,7 +123,7 @@ void PairEAMFS::read_file(char *filename)
   char line[MAXLINE];
 
   if (me == 0) {
-    fptr = open_potential(filename);
+    fptr = force->open_potential(filename);
     if (fptr == NULL) {
       char str[128];
       sprintf(str,"Cannot open EAM potential file %s",filename);

src/MANYBODY/pair_eim.cpp

@@ -457,7 +457,7 @@ void PairEIM::read_file(char *filename)
   FILE *fptr;
 
   if (me == 0) {
-    fptr = open_potential(filename);
+    fptr = force->open_potential(filename);
     if (fptr == NULL) {
       char str[128];
       sprintf(str,"Cannot open EIM potential file %s",filename);

src/MANYBODY/pair_lcbop.cpp

@@ -975,7 +975,7 @@ void PairLCBOP::read_file(char *filename)
   // read file on proc 0
 
   if (me == 0) {
-    FILE *fp = open_potential(filename);
+    FILE *fp = force->open_potential(filename);
     if (fp == NULL) {
       char str[128];
       sprintf(str,"Cannot open LCBOP potential file %s",filename);

src/MANYBODY/pair_nb3b_harmonic.cpp

@@ -327,7 +327,7 @@ void PairNb3bHarmonic::read_file(char *file)
 
   FILE *fp = NULL;
   if (comm->me == 0) {
-    fp = open_potential(file);
+    fp = force->open_potential(file);
     if (fp == NULL) {
       char str[128];
       sprintf(str,"Cannot open nb3b/harmonic potential file %s",file);

src/MANYBODY/pair_sw.cpp

@@ -337,7 +337,7 @@ void PairSW::read_file(char *file)
 
   FILE *fp;
   if (comm->me == 0) {
-    fp = open_potential(file);
+    fp = force->open_potential(file);
     if (fp == NULL) {
       char str[128];
       sprintf(str,"Cannot open Stillinger-Weber potential file %s",file);

src/MANYBODY/pair_tersoff.cpp

@@ -377,7 +377,7 @@ void PairTersoff::read_file(char *file)
 
   FILE *fp;
   if (comm->me == 0) {
-    fp = open_potential(file);
+    fp = force->open_potential(file);
     if (fp == NULL) {
       char str[128];
       sprintf(str,"Cannot open Tersoff potential file %s",file);

src/MANYBODY/pair_tersoff_mod.cpp

@@ -57,7 +57,7 @@ void PairTersoffMOD::read_file(char *file)
 
   FILE *fp;
   if (comm->me == 0) {
-    fp = open_potential(file);
+    fp = force->open_potential(file);
     if (fp == NULL) {
       char str[128];
       sprintf(str,"Cannot open Tersoff potential file %s",file);

src/MANYBODY/pair_tersoff_zbl.cpp

@@ -74,7 +74,7 @@ void PairTersoffZBL::read_file(char *file)
 
   FILE *fp;
   if (comm->me == 0) {
-    fp = open_potential(file);
+    fp = force->open_potential(file);
     if (fp == NULL) {
       char str[128];
       sprintf(str,"Cannot open Tersoff potential file %s",file);

src/MEAM/pair_meam.cpp

@@ -460,7 +460,7 @@ void PairMEAM::read_files(char *globalfile, char *userfile)
 
   FILE *fp;
   if (comm->me == 0) {
-    fp = open_potential(globalfile);
+    fp = force->open_potential(globalfile);
     if (fp == NULL) {
       char str[128];
       sprintf(str,"Cannot open MEAM potential file %s",globalfile);
@@ -641,7 +641,7 @@ void PairMEAM::read_files(char *globalfile, char *userfile)
   // open user param file on proc 0
 
   if (comm->me == 0) {
-    fp = open_potential(userfile);
+    fp = force->open_potential(userfile);
     if (fp == NULL) {
       char str[128];
       sprintf(str,"Cannot open MEAM potential file %s",userfile);

src/MOLECULE/angle_table.cpp

@@ -366,7 +366,7 @@ void AngleTable::read_table(Table *tb, char *file, char *keyword)
 
   // open file
 
-  FILE *fp = fopen(file,"r");
+  FILE *fp = force->open_potential(file);
   if (fp == NULL) {
     char str[128];
     sprintf(str,"Cannot open file %s",file);

src/MOLECULE/bond_table.cpp

@@ -292,7 +292,7 @@ void BondTable::read_table(Table *tb, char *file, char *keyword)
 
   // open file
 
-  FILE *fp = fopen(file,"r");
+  FILE *fp = force->open_potential(file);
   if (fp == NULL) {
     char str[128];
     sprintf(str,"Cannot open file %s",file);

src/USER-MISC/dihedral_table.cpp

@@ -1011,7 +1011,7 @@ void DihedralTable::read_table(Table *tb, char *file, char *keyword)
 
   // open file
 
-  FILE *fp = fopen(file,"r");
+  FILE *fp = force->open_potential(file);
   if (fp == NULL) {
     string err_msg = string("Cannot open file ") + string(file);
     error->one(FLERR,err_msg.c_str());

src/USER-MISC/pair_cdeam.cpp

@@ -461,7 +461,7 @@ void PairCDEAM::read_h_coeff(char *filename)
                 FILE *fp;
                 char line[MAXLINE];
                 char nextline[MAXLINE];
-                fp = open_potential(filename);
+                fp = force->open_potential(filename);
                 if (fp == NULL) {
                         char str[128];
                         sprintf(str,"Cannot open EAM potential file %s", filename);

src/USER-MISC/pair_edip.cpp

@@ -877,7 +877,7 @@ void PairEDIP::read_file(char *file)
 
   FILE *fp;
   if (comm->me == 0) {
-    fp = open_potential(file);
+    fp = force->open_potential(file);
     if (fp == NULL) {
       char str[128];
       sprintf(str,"Cannot open EDIP potential file %s",file);

src/USER-MISC/pair_list.cpp

@@ -218,7 +218,7 @@ void PairList::settings(int narg, char **arg)
     if (strcmp(arg[2],"check") == 0) check_flag = 1;
   }
 
-  FILE *fp = open_potential(arg[0]);
+  FILE *fp = force->open_potential(arg[0]);
   char line[1024];
   if (fp == NULL)
     error->all(FLERR,"Cannot open pair list file");

src/USER-MISC/pair_meam_spline.cpp

@@ -434,7 +434,7 @@ void PairMEAMSpline::coeff(int narg, char **arg)
 void PairMEAMSpline::read_file(const char* filename)
 {
         if(comm->me == 0) {
-                FILE *fp = open_potential(filename);
+                FILE *fp = force->open_potential(filename);
                 if(fp == NULL) {
                         char str[1024];
                         sprintf(str,"Cannot open spline MEAM potential file %s", filename);

src/USER-MISC/pair_meam_sw_spline.cpp

@@ -463,7 +463,7 @@ void PairMEAMSWSpline::coeff(int narg, char **arg)
 void PairMEAMSWSpline::read_file(const char* filename)
 {
         if(comm->me == 0) {
-                FILE *fp = open_potential(filename);
+                FILE *fp = force->open_potential(filename);
                 if(fp == NULL) {
                         char str[1024];
                         sprintf(str,"Cannot open spline MEAM potential file %s", filename);

src/USER-MISC/pair_tersoff_table.cpp

@@ -851,7 +851,7 @@ void PairTersoffTable::read_file(char *file)
 
   FILE *fp;
   if (comm->me == 0) {
-    fp = open_potential(file);
+    fp = force->open_potential(file);
     if (fp == NULL) {
       char str[128];
       sprintf(str,"Cannot open Tersoff potential file %s",file);

src/USER-OMP/pair_eam_alloy_omp.cpp

@@ -21,6 +21,7 @@
 #include "pair_eam_alloy_omp.h"
 #include "atom.h"
 #include "comm.h"
+#include "force.h"
 #include "memory.h"
 #include "error.h"
 
@@ -121,7 +122,7 @@ void PairEAMAlloyOMP::read_file(char *filename)
   char line[MAXLINE];
 
   if (me == 0) {
-    fptr = open_potential(filename);
+    fptr = force->open_potential(filename);
     if (fptr == NULL) {
       char str[128];
       sprintf(str,"Cannot open EAM potential file %s",filename);

src/USER-OMP/pair_eam_fs_omp.cpp

@@ -21,6 +21,7 @@
 #include "pair_eam_fs_omp.h"
 #include "atom.h"
 #include "comm.h"
+#include "force.h"
 #include "memory.h"
 #include "error.h"
 
@@ -121,7 +122,7 @@ void PairEAMFSOMP::read_file(char *filename)
   char line[MAXLINE];
 
   if (me == 0) {
-    fptr = open_potential(filename);
+    fptr = force->open_potential(filename);
     if (fptr == NULL) {
       char str[128];
       sprintf(str,"Cannot open EAM potential file %s",filename);

src/force.cpp

@@ -780,6 +780,77 @@ bigint Force::bnumeric(const char *file, int line, char *str)
   return ATOLL(str);
 }
 
+/* ----------------------------------------------------------------------
+   open a potential file as specified by name; failing that,
+   search in dir specified by env variable LAMMPS_POTENTIALS
+------------------------------------------------------------------------- */
+
+FILE *Force::open_potential(const char *name)
+{
+  FILE *fp;
+
+  if (name == NULL) return NULL;
+
+  // attempt to open file directly
+  // if successful, return ptr
+
+  fp = fopen(name,"r");
+  if (fp) return fp;
+
+  // try the environment variable directory
+
+  const char *path = getenv("LAMMPS_POTENTIALS");
+  if (path == NULL) return NULL;
+
+  const char *pot = potname(name);
+  if (pot == NULL) return NULL;
+
+  size_t len1 = strlen(path);
+  size_t len2 = strlen(pot);
+  char *newpath = new char[len1+len2+2];
+
+  strcpy(newpath,path);
+#if defined(_WIN32)
+  newpath[len1] = '\\';
+  newpath[len1+1] = 0;
+#else
+  newpath[len1] = '/';
+  newpath[len1+1] = 0;
+#endif
+  strcat(newpath,pot);
+
+  fp = fopen(newpath,"r");
+  delete[] newpath;
+  return fp;
+}
+
+/* ----------------------------------------------------------------------
+   strip off leading part of path, return just the filename
+------------------------------------------------------------------------- */
+
+const char *Force::potname(const char *path)
+{
+  const char *pot;
+
+  if (path == NULL) return NULL;
+
+#if defined(_WIN32)
+  // skip over the disk drive part of windows pathnames
+  if (isalpha(path[0]) && path[1] == ':') 
+    path += 2;
+#endif
+
+  for (pot = path; *path != '\0'; ++path) {
+#if defined(_WIN32)
+    if ((*path == '\\') || (*path == '/')) pot = path + 1;
+#else
+    if (*path == '/') pot = path + 1;
+#endif
+  }
+
+  return pot;
+}
+
 /* ----------------------------------------------------------------------
    memory usage of force classes
 ------------------------------------------------------------------------- */

src/force.h

@@ -104,6 +104,10 @@ class Force : protected Pointers {
   double numeric(const char *, int, char *);
   int inumeric(const char *, int, char *);
   bigint bnumeric(const char *, int, char *);
+
+  FILE *open_potential(const char *);
+  const char *potname(const char *);
+
   bigint memory_usage();
 
  private:

src/pair.cpp

@@ -1624,77 +1624,6 @@ void Pair::init_bitmap(double inner, double outer, int ntablebits,
   masklo = rsq_lookup.i & ~(nmask);
 }
 
-/* ----------------------------------------------------------------------
-   open a potential file as specified by name
-   failing that, search in dir specified by env variable LAMMPS_POTENTIALS
-------------------------------------------------------------------------- */
-  
-FILE *Pair::open_potential(const char *name)
-{
-  FILE *fp;
-
-  if (name == NULL) return NULL;
-
-  // attempt to open file directly
-  // if successful, return ptr
-
-  fp = fopen(name,"r");
-  if (fp) return fp;
-
-  // try the environment variable directory
-
-  const char *path = getenv("LAMMPS_POTENTIALS");
-  if (path == NULL) return NULL;
-
-  const char *pot = potname(name);
-  if (pot == NULL) return NULL;
-
-  size_t len1 = strlen(path);
-  size_t len2 = strlen(pot);
-  char *newpath = new char[len1+len2+2];
-
-  strcpy(newpath,path);
-#if defined(_WIN32)
-  newpath[len1] = '\\';
-  newpath[len1+1] = 0;
-#else
-  newpath[len1] = '/';
-  newpath[len1+1] = 0;
-#endif
-  strcat(newpath,pot);
-  
-  fp = fopen(newpath,"r");
-  delete[] newpath;
-  return fp;
-}
-
-/* ----------------------------------------------------------------------
-   strip off leading part of path, return just the filename
-------------------------------------------------------------------------- */
-
-const char *Pair::potname(const char *path)
-{
-  const char *pot;
-
-  if (path == NULL) return NULL;
-
-#if defined(_WIN32)
-  // skip over the disk drive part of windows pathnames
-  if (isalpha(path[0]) && path[1] == ':') 
-    path += 2;
-#endif
-
-  for (pot = path; *path != '\0'; ++path) {
-#if defined(_WIN32)
-    if ((*path == '\\') || (*path == '/')) pot = path + 1;
-#else
-    if (*path == '/') pot = path + 1;
-#endif
-  }
-
-  return pot;
-}
-
 /* ---------------------------------------------------------------------- */
 
 double Pair::memory_usage()

src/pair.h

@@ -213,9 +213,6 @@ class Pair : protected Pointers {
                       double, double, double, double, double, double);
   void virial_fdotr_compute();
 
-  FILE *open_potential(const char *);
-  const char *potname(const char *);
-
   inline int sbmask(int j) {
     return j >> SBBITS & 3;
   }

src/pair_table.cpp

@@ -343,7 +343,7 @@ void PairTable::read_table(Table *tb, char *file, char *keyword)
 
   // open file
 
-  FILE *fp = open_potential(file);
+  FILE *fp = force->open_potential(file);
   if (fp == NULL) {
     char str[128];
     sprintf(str,"Cannot open file %s",file);