((strcmp(atype[j],"OW") == 0) && (strcmp(atype[k],"HW") == 0)) ||
((strcmp(atype[j],"OW") == 0) && (strcmp(atype[k],"OW") == 0))) {
- fp = ffopen(buf,"w");
+ fp = gmx_ffopen(buf,"w");
imax = 3*pts_nm;
for(i=0; (i<=imax); i++) {
r,vc,fc,vd,fd,vr,fr);
}
- ffclose(fp);
+ gmx_ffclose(fp);
/* Guillot eqn 4 and 5 */
} else if (((strcmp(atype[j],"HWd") == 0) && (strcmp(atype[k],"HW") == 0)) ||
((strcmp(atype[j],"OWd") == 0) && (strcmp(atype[k],"HW") == 0)) ||
((strcmp(atype[j],"OWd") == 0) && (strcmp(atype[k],"OW") == 0))) {
- fp = ffopen(buf,"w");
+ fp = gmx_ffopen(buf,"w");
imax = 3*pts_nm;
for(i=0; (i<=imax); i++) {
r,vc,fc,vd,fd,vr,fr);
}
- ffclose(fp);
+ gmx_ffclose(fp);
/* Guillot2001a eqn 3 */
} else if (((strcmp(atype[j],"HWd") == 0) && (strcmp(atype[k],"HWd") == 0)) ||
((strcmp(atype[j],"OWd") == 0) && (strcmp(atype[k],"HWd") == 0)) ||
((strcmp(atype[j],"OWd") == 0) && (strcmp(atype[k],"OWd") == 0))) {
- fp = ffopen(buf,"w");
+ fp = gmx_ffopen(buf,"w");
imax = 3*pts_nm;
for(i=0; (i<=imax); i++) {
r,vc,fc,vd,fd,vr,fr);
}
- ffclose(fp);
+ gmx_ffclose(fp);
} else
gmx_fatal(FARGS,"Invalid atom type: %s %s", atype[j], atype[k]);
fn = opt2fn("-o",NFILE,fnm);
if ((m != mGuillot2001a))
- fp = ffopen(fn,"w");
+ fp = gmx_ffopen(fn,"w");
switch (m) {
case mGuillot2001a:
do_guillot2001a(fn,eel,pts_nm,rc,rtol,xi,xir);
gmx_fatal(FARGS,"Model %s not supported yet",model[0]);
}
if ((m != mGuillot2001a))
- ffclose(fp);
+ gmx_ffclose(fp);
gmx_thanx(stdout);