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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4562 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2010-08-21 21:17:09 +00:00
parent 4e772d1a16
commit 690d8c0561
3 changed files with 38 additions and 38 deletions
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24
src/MANYBODY/pair_eam.cpp
View File

@ -431,12 +431,12 @@ void PairEAM::read_file(char *filename)
Funcfl *file = &funcfl[nfuncfl-1];
int me = comm->me;
FILE *fp;
FILE *fptr;
char line[MAXLINE];
if (me == 0) {
fp = fopen(filename,"r");
if (fp == NULL) {
fptr = fopen(filename,"r");
if (fptr == NULL) {
char str[128];
sprintf(str,"Cannot open EAM potential file %s",filename);
error->one(str);
@ -445,10 +445,10 @@ void PairEAM::read_file(char *filename)
int tmp;
if (me == 0) {
fgets(line,MAXLINE,fp);
fgets(line,MAXLINE,fp);
fgets(line,MAXLINE,fptr);
fgets(line,MAXLINE,fptr);
sscanf(line,"%d %lg",&tmp,&file->mass);
fgets(line,MAXLINE,fp);
fgets(line,MAXLINE,fptr);
sscanf(line,"%d %lg %d %lg %lg",
&file->nrho,&file->drho,&file->nr,&file->dr,&file->cut);
}
@ -467,16 +467,16 @@ void PairEAM::read_file(char *filename)
file->zr = (double *) memory->smalloc((file->nr+1)*sizeof(double),
"pair:zr");
if (me == 0) grab(fp,file->nrho,&file->frho[1]);
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(fp,file->nr,&file->zr[1]);
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(fp,file->nr,&file->rhor[1]);
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(fp);
if (me == 0) fclose(fptr);
}
/* ----------------------------------------------------------------------
@ -755,14 +755,14 @@ void PairEAM::interpolate(int n, double delta, double *f, double **spline)
only called by proc 0
------------------------------------------------------------------------- */
void PairEAM::grab(FILE *fp, int n, double *list)
void PairEAM::grab(FILE *fptr, int n, double *list)
{
char *ptr;
char line[MAXLINE];
int i = 0;
while (i < n) {
fgets(line,MAXLINE,fp);
fgets(line,MAXLINE,fptr);
ptr = strtok(line," \t\n\r\f");
list[i++] = atof(ptr);
while (ptr = strtok(NULL," \t\n\r\f")) list[i++] = atof(ptr);

26
src/MANYBODY/pair_eam_alloy.cpp
View File

@ -117,12 +117,12 @@ void PairEAMAlloy::read_file(char *filename)
// open potential file
int me = comm->me;
FILE *fp;
FILE *fptr;
char line[MAXLINE];
if (me == 0) {
fp = fopen(filename,"r");
if (fp == NULL) {
fptr = fopen(filename,"r");
if (fptr == NULL) {
char str[128];
sprintf(str,"Cannot open EAM potential file %s",filename);
error->one(str);
@ -134,10 +134,10 @@ void PairEAMAlloy::read_file(char *filename)
int n;
if (me == 0) {
fgets(line,MAXLINE,fp);
fgets(line,MAXLINE,fp);
fgets(line,MAXLINE,fp);
fgets(line,MAXLINE,fp);
fgets(line,MAXLINE,fptr);
fgets(line,MAXLINE,fptr);
fgets(line,MAXLINE,fptr);
fgets(line,MAXLINE,fptr);
n = strlen(line) + 1;
}
MPI_Bcast(&n,1,MPI_INT,0,world);
@ -162,7 +162,7 @@ void PairEAMAlloy::read_file(char *filename)
delete [] words;
if (me == 0) {
fgets(line,MAXLINE,fp);
fgets(line,MAXLINE,fptr);
sscanf(line,"%d %lg %d %lg %lg",
&file->nrho,&file->drho,&file->nr,&file->dr,&file->cut);
}
@ -183,26 +183,26 @@ void PairEAMAlloy::read_file(char *filename)
int i,j,tmp;
for (i = 0; i < file->nelements; i++) {
if (me == 0) {
fgets(line,MAXLINE,fp);
fgets(line,MAXLINE,fptr);
sscanf(line,"%d %lg",&tmp,&file->mass[i]);
}
MPI_Bcast(&file->mass[i],1,MPI_DOUBLE,0,world);
if (me == 0) grab(fp,file->nrho,&file->frho[i][1]);
if (me == 0) grab(fptr,file->nrho,&file->frho[i][1]);
MPI_Bcast(&file->frho[i][1],file->nrho,MPI_DOUBLE,0,world);
if (me == 0) grab(fp,file->nr,&file->rhor[i][1]);
if (me == 0) grab(fptr,file->nr,&file->rhor[i][1]);
MPI_Bcast(&file->rhor[i][1],file->nr,MPI_DOUBLE,0,world);
}
for (i = 0; i < file->nelements; i++)
for (j = 0; j <= i; j++) {
if (me == 0) grab(fp,file->nr,&file->z2r[i][j][1]);
if (me == 0) grab(fptr,file->nr,&file->z2r[i][j][1]);
MPI_Bcast(&file->z2r[i][j][1],file->nr,MPI_DOUBLE,0,world);
}
// close the potential file
if (me == 0) fclose(fp);
if (me == 0) fclose(fptr);
}
/* ----------------------------------------------------------------------

26
src/MANYBODY/pair_eam_fs.cpp
View File

@ -117,12 +117,12 @@ void PairEAMFS::read_file(char *filename)
// open potential file
int me = comm->me;
FILE *fp;
FILE *fptr;
char line[MAXLINE];
if (me == 0) {
fp = fopen(filename,"r");
if (fp == NULL) {
fptr = fopen(filename,"r");
if (fptr == NULL) {
char str[128];
sprintf(str,"Cannot open EAM potential file %s",filename);
error->one(str);
@ -134,10 +134,10 @@ void PairEAMFS::read_file(char *filename)
int n;
if (me == 0) {
fgets(line,MAXLINE,fp);
fgets(line,MAXLINE,fp);
fgets(line,MAXLINE,fp);
fgets(line,MAXLINE,fp);
fgets(line,MAXLINE,fptr);
fgets(line,MAXLINE,fptr);
fgets(line,MAXLINE,fptr);
fgets(line,MAXLINE,fptr);
n = strlen(line) + 1;
}
MPI_Bcast(&n,1,MPI_INT,0,world);
@ -162,7 +162,7 @@ void PairEAMFS::read_file(char *filename)
delete [] words;
if (me == 0) {
fgets(line,MAXLINE,fp);
fgets(line,MAXLINE,fptr);
sscanf(line,"%d %lg %d %lg %lg",
&file->nrho,&file->drho,&file->nr,&file->dr,&file->cut);
}
@ -183,29 +183,29 @@ void PairEAMFS::read_file(char *filename)
int i,j,tmp;
for (i = 0; i < file->nelements; i++) {
if (me == 0) {
fgets(line,MAXLINE,fp);
fgets(line,MAXLINE,fptr);
sscanf(line,"%d %lg",&tmp,&file->mass[i]);
}
MPI_Bcast(&file->mass[i],1,MPI_DOUBLE,0,world);
if (me == 0) grab(fp,file->nrho,&file->frho[i][1]);
if (me == 0) grab(fptr,file->nrho,&file->frho[i][1]);
MPI_Bcast(&file->frho[i][1],file->nrho,MPI_DOUBLE,0,world);
for (j = 0; j < file->nelements; j++) {
if (me == 0) grab(fp,file->nr,&file->rhor[i][j][1]);
if (me == 0) grab(fptr,file->nr,&file->rhor[i][j][1]);
MPI_Bcast(&file->rhor[i][j][1],file->nr,MPI_DOUBLE,0,world);
}
}
for (i = 0; i < file->nelements; i++)
for (j = 0; j <= i; j++) {
if (me == 0) grab(fp,file->nr,&file->z2r[i][j][1]);
if (me == 0) grab(fptr,file->nr,&file->z2r[i][j][1]);
MPI_Bcast(&file->z2r[i][j][1],file->nr,MPI_DOUBLE,0,world);
}
// close the potential file
if (me == 0) fclose(fp);
if (me == 0) fclose(fptr);
}
/* ----------------------------------------------------------------------