fprintf(fp,
"%s[%6d]={type=%3hu, typeB=%3hu, ptype=%8s, m=%12.5e, "
"q=%12.5e, mB=%12.5e, qB=%12.5e, resind=%5d, atomnumber=%3d}\n",
- title, i, atom[i].type, atom[i].typeB, ptype_str[atom[i].ptype], atom[i].m,
- atom[i].q, atom[i].mB, atom[i].qB, atom[i].resind, atom[i].atomnumber);
+ title,
+ i,
+ atom[i].type,
+ atom[i].typeB,
+ ptype_str[atom[i].ptype],
+ atom[i].m,
+ atom[i].q,
+ atom[i].mB,
+ atom[i].qB,
+ atom[i].resind,
+ atom[i].atomnumber);
}
}
}
for (i = 0; i < n; i++)
{
pr_indent(fp, indent);
- fprintf(fp, "%s[%d]={name=\"%s\",nameB=\"%s\"}\n", title, bShowNumbers ? i : -1,
- *(nm[i]), *(nmB[i]));
+ fprintf(fp, "%s[%d]={name=\"%s\",nameB=\"%s\"}\n", title, bShowNumbers ? i : -1, *(nm[i]), *(nmB[i]));
}
}
}
for (i = 0; i < n; i++)
{
pr_indent(fp, indent);
- fprintf(fp, "%s[%d]={name=\"%s\", nr=%d, ic='%c'}\n", title, bShowNumbers ? i : -1,
- *(resinfo[i].name), resinfo[i].nr, (resinfo[i].ic == '\0') ? ' ' : resinfo[i].ic);
+ fprintf(fp,
+ "%s[%d]={name=\"%s\", nr=%d, ic='%c'}\n",
+ title,
+ bShowNumbers ? i : -1,
+ *(resinfo[i].name),
+ resinfo[i].nr,
+ (resinfo[i].ic == '\0') ? ' ' : resinfo[i].ic);
}
}
}
for (i = 0; i < atomtypes->nr; i++)
{
pr_indent(fp, indent);
- fprintf(fp, "atomtype[%3d]={atomnumber=%4d}\n", bShowNumbers ? i : -1,
- atomtypes->atomnumber[i]);
+ fprintf(fp, "atomtype[%3d]={atomnumber=%4d}\n", bShowNumbers ? i : -1, atomtypes->atomnumber[i]);
}
}
}
bool haveMass = true;
for (int i = 0; i < atoms->nr; i++)
{
- if (!aps.setAtomProperty(epropMass, *atoms->resinfo[atoms->atom[i].resind].name,
- *atoms->atomname[i], &atoms->atom[i].m))
+ if (!aps.setAtomProperty(epropMass,
+ *atoms->resinfo[atoms->atom[i].resind].name,
+ *atoms->atomname[i],
+ &atoms->atom[i].m))
{
haveMass = false;
if (numWarn < maxWarn)
{
- fprintf(stderr, "Can not find mass in database for atom %s in residue %d %s\n",
- *atoms->atomname[i], atoms->resinfo[atoms->atom[i].resind].nr,
+ fprintf(stderr,
+ "Can not find mass in database for atom %s in residue %d %s\n",
+ *atoms->atomname[i],
+ atoms->resinfo[atoms->atom[i].resind].nr,
*atoms->resinfo[atoms->atom[i].resind].name);
numWarn++;
}