/* Parameter checking only */
if (check_only) {
arena->is_initialized = 1; /* Only static fields are ready */
+ arena->mol->needsMDRebuild = 0;
return NULL;
}
ary.each_with_index { |x, i|
fp.printf(fmts, x, (i % num == num - 1 ? "\n" : ""))
}
- fp.print "\n"
+ fp.print "\n" if ary.count % num != 0
end
par = self.parameter
return nil
end
fragments.push(gr.length)
- if last_solute == nil && self.atoms[gr[0]].seq_name == "SOLV"
+ if last_solute == nil && self.atoms[gr[0]].seg_name == "SOLV"
# Calculate the residue number of the last solute atom (gr[0] - 1)
n = gr[0] - 1
if n < 0
fp.printf "%-80.80s\n", self.name
fp.printf "%6d\n", self.natoms
format_print(fp, 6, "12.7f", self.atoms.map { |ap| [ap.x, ap.y, ap.z] }.flatten )
+ if periodic
+ fp.printf "%12.7f%12.7f%12.7f%12.7f%12.7f%12.7f\n", box[0].length, box[1].length, box[2].length, 90, 90, 90
+ end
}
return true