From 217fdbc36076e051829a8a3cffa580f32e1955e3 Mon Sep 17 00:00:00 2001
From: athomps <athomps@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Mon, 6 Jul 2015 17:08:35 +0000
Subject: [PATCH] Added DATE reporting for parameter file
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13534 f3b2605a-c512-4ea7-a41b-209d697bcdaa
---
src/USER-REAXC/pair_reax_c.cpp | 11 ++++-
src/USER-REAXC/reaxc_ffield.cpp | 10 +----
src/USER-REAXC/reaxc_ffield.h | 2 +-
src/USER-REAXC/reaxc_tool_box.cpp | 72 -------------------------------
src/USER-REAXC/reaxc_tool_box.h | 1 -
5 files changed, 12 insertions(+), 84 deletions(-)
diff --git a/src/USER-REAXC/pair_reax_c.cpp b/src/USER-REAXC/pair_reax_c.cpp
index 277d31ccf1..5f49d3b02b 100644
--- a/src/USER-REAXC/pair_reax_c.cpp
+++ b/src/USER-REAXC/pair_reax_c.cpp
@@ -279,7 +279,16 @@ void PairReaxC::coeff( int nargs, char **args )
// read ffield file
- Read_Force_Field(args[2], &(system->reax_param), control);
+ char *file = args[2];
+ FILE *fp;
+ fp = force->open_potential(file);
+ if (fp != NULL)
+ Read_Force_Field(fp, &(system->reax_param), control);
+ else if (comm->me == 0) {
+ char str[128];
+ sprintf(str,"Cannot open ReaxFF potential file %s",file);
+ error->one(FLERR,str);
+ }
// read args that map atom types to elements in potential file
// map[i] = which element the Ith atom type is, -1 if NULL
diff --git a/src/USER-REAXC/reaxc_ffield.cpp b/src/USER-REAXC/reaxc_ffield.cpp
index 197a2252a1..0292e76320 100644
--- a/src/USER-REAXC/reaxc_ffield.cpp
+++ b/src/USER-REAXC/reaxc_ffield.cpp
@@ -29,10 +29,9 @@
#include "reaxc_ffield.h"
#include "reaxc_tool_box.h"
-char Read_Force_Field( char *ffield_file, reax_interaction *reax,
+char Read_Force_Field( FILE *fp, reax_interaction *reax,
control_params *control )
{
- FILE *fp;
char *s;
char **tmp;
char ****tor_flag;
@@ -44,18 +43,11 @@ char Read_Force_Field( char *ffield_file, reax_interaction *reax,
comm = MPI_COMM_WORLD;
- /* open force field file */
- if ( (fp = lmp_open_potential( ffield_file ) ) == NULL ) {
- fprintf( stderr, "error opening the force field file! terminating...\n" );
- MPI_Abort( comm, FILE_NOT_FOUND );
- }
-
s = (char*) malloc(sizeof(char)*MAX_LINE);
tmp = (char**) malloc(sizeof(char*)*MAX_TOKENS);
for (i=0; i < MAX_TOKENS; i++)
tmp[i] = (char*) malloc(sizeof(char)*MAX_TOKEN_LEN);
-
/* reading first header comment */
fgets( s, MAX_LINE, fp );
diff --git a/src/USER-REAXC/reaxc_ffield.h b/src/USER-REAXC/reaxc_ffield.h
index 6ccc94d7d0..7cef730f91 100644
--- a/src/USER-REAXC/reaxc_ffield.h
+++ b/src/USER-REAXC/reaxc_ffield.h
@@ -29,6 +29,6 @@
#include "reaxc_types.h"
-char Read_Force_Field( char*, reax_interaction*, control_params* );
+char Read_Force_Field( FILE*, reax_interaction*, control_params* );
#endif
diff --git a/src/USER-REAXC/reaxc_tool_box.cpp b/src/USER-REAXC/reaxc_tool_box.cpp
index 92043174e9..84a654fecf 100644
--- a/src/USER-REAXC/reaxc_tool_box.cpp
+++ b/src/USER-REAXC/reaxc_tool_box.cpp
@@ -239,75 +239,3 @@ void sfree( void *ptr, const char *name )
ptr = NULL;
}
-/* ----------------------------------------------------------------------
- strip off leading part of path, return just the filename
-------------------------------------------------------------------------- */
-
-static const char *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;
-}
-
-/* ----------------------------------------------------------------------
- open a potential file as specified by name; failing that,
- search in dir specified by env variable LAMMPS_POTENTIALS
-------------------------------------------------------------------------- */
-
-FILE *lmp_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;
-}
-
-
diff --git a/src/USER-REAXC/reaxc_tool_box.h b/src/USER-REAXC/reaxc_tool_box.h
index 1c65d362d1..e45b07d000 100644
--- a/src/USER-REAXC/reaxc_tool_box.h
+++ b/src/USER-REAXC/reaxc_tool_box.h
@@ -64,5 +64,4 @@ int Tokenize( char*, char*** );
void *smalloc( long, const char*, MPI_Comm );
void *scalloc( int, int, const char*, MPI_Comm );
void sfree( void*, const char* );
-FILE *lmp_open_potential(const char *);
#endif
--
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