ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14809 f3b2605a-c512-4ea7-a41b-209d697bcdaa

Browse Source
This commit is contained in:
sjplimp
2016-04-07 21:12:44 +00:00
parent 008896a77d
commit 13c5549009
6 changed files with 110 additions and 11 deletions
Download Patch File Download Diff File Expand all files Collapse all files

27
src/pair_table.cpp
View File

@ -395,13 +395,16 @@ void PairTable::read_table(Table *tb, char *file, char *keyword)
union_int_float_t rsq_lookup;
int rerror = 0;
int cerror = 0;
fgets(line,MAXLINE,fp);
for (int i = 0; i < tb->ninput; i++) {
fgets(line,MAXLINE,fp);
sscanf(line,"%d %lg %lg %lg",&itmp,&rfile,&tb->efile[i],&tb->ffile[i]);
rnew = rfile;
if (NULL == fgets(line,MAXLINE,fp))
error->one(FLERR,"Premature end of file in pair table");
if (4 != sscanf(line,"%d %lg %lg %lg",
&itmp,&rfile,&tb->efile[i],&tb->ffile[i])) ++cerror;
rnew = rfile;
if (tb->rflag == RLINEAR)
rnew = tb->rlo + (tb->rhi - tb->rlo)*i/(tb->ninput-1);
else if (tb->rflag == RSQ) {
@ -419,6 +422,7 @@ void PairTable::read_table(Table *tb, char *file, char *keyword)
}
if (tb->rflag && fabs(rnew-rfile)/rfile > EPSILONR) rerror++;
tb->rfile[i] = rnew;
}
@ -452,8 +456,8 @@ void PairTable::read_table(Table *tb, char *file, char *keyword)
if (ferror) {
char str[128];
sprintf(str,"%d force values in table are inconsistent with -dE/dr; "
"should only be mistakenly flagged at inflection points",ferror);
sprintf(str,"%d of %d force values in table are inconsistent with -dE/dr.\n"
" Should only be flagged at inflection points",ferror,tb->ninput);
error->warning(FLERR,str);
}
@ -461,8 +465,17 @@ void PairTable::read_table(Table *tb, char *file, char *keyword)
if (rerror) {
char str[128];
sprintf(str,"%d distance values in table differ signifcantly "
"from re-computed values",rerror);
sprintf(str,"%d of %d distance values in table with relative error\n"
" over %g to re-computed values",rerror,tb->ninput,EPSILONR);
error->warning(FLERR,str);
}
// warn if data was read incompletely, e.g. columns were missing
if (cerror) {
char str[128];
sprintf(str,"%d of %d lines in table were incomplete\n"
" or could not be parsed completely",cerror,tb->ninput);
error->warning(FLERR,str);
}
}