| line |
true |
false |
branch |
|
135
|
0 |
0 |
if ($opts{'orders'}) |
|
172
|
0 |
0 |
if ($$grid{$neigh_n}) |
|
185
|
0 |
0 |
if $Covalent_Radius{$elem} > $max |
|
199
|
0 |
0 |
if (are_bonded($a1->symbol, $a2->symbol, scalar $a1->distance($a2), $opts)) |
|
212
|
0 |
0 |
if (are_bonded($a1->symbol, $a2->symbol, scalar $a1->distance($a2), $opts)) |
|
296
|
0 |
0 |
if ($opts{'method'} and $opts{'method'} eq 'baber') { } |
|
328
|
0 |
0 |
if ($opts{'scratch'}) |
|
332
|
0 |
0 |
if (wants_more_bonds($atom)) |
|
334
|
0 |
0 |
if $DEBUG |
|
335
|
0 |
0 |
unless ($ret) |
|
349
|
0 |
0 |
if $DEBUG |
|
359
|
0 |
0 |
if $DEBUG |
|
373
|
0 |
0 |
if (not $$opts{'funny'}{$atom} and wants_more_bonds($atom)) { } |
|
379
|
0 |
0 |
if (accepts_more_bonds($nei, $atom)) |
|
381
|
0 |
0 |
if $DEBUG |
|
386
|
0 |
0 |
if (make_happy($atom, $opts, $q)) { } |
|
390
|
0 |
0 |
if $DEBUG |
|
399
|
0 |
0 |
unless ($next) |
|
400
|
0 |
0 |
if $DEBUG |
|
405
|
0 |
0 |
if $DEBUG |
|
413
|
0 |
0 |
if $DEBUG |
|
415
|
0 |
0 |
$use_coords ? : |
|
|
0 |
0 |
unless $$b{'wants'} cmp $$a{'wants'} |
|
439
|
0 |
0 |
if $valence < ($MIN_VALENCES{$atom->symbol} || 1) |
|
441
|
0 |
0 |
if ($valence < ($ALLOWED_INCREASES{$symbol}{$to_symbol} || 0)) { } |
|
494
|
0 |
0 |
if ($tries++ > $max_tries) |
|
495
|
0 |
0 |
if $DEBUG |
|
498
|
0 |
0 |
if $DEBUG |
|
511
|
0 |
0 |
if ($symbols =~ /\b(H|F|Cl|Br|I)\b/) { } |
|
|
0 |
0 |
elsif ($symbols =~ /\bSi\b/) { } |
|
|
0 |
0 |
elsif ($symbols =~ /\bB\b/) { } |
|
|
0 |
0 |
elsif (my $pars = $Bond_Orders{$symbols}) { } |
|
521
|
0 |
0 |
if ($$pars{'it'}) { } |
|
522
|
0 |
0 |
if ($l_obs > $$pars{'wsd'}) { } |
|
|
0 |
0 |
elsif ($$pars{'id'} < $l_obs and $l_obs < $$pars{'wsd'}) { } |
|
|
0 |
0 |
elsif ($$pars{'id'} > $l_obs and $l_obs > $$pars{'wdt'}) { } |
|
540
|
0 |
0 |
if ($l_obs > $$pars{'wsd'}) { } |
|
558
|
0 |
0 |
if $DEBUG |
|
577
|
0 |
0 |
unless @neighbors > 2 and $angle > 150 |
|
580
|
0 |
0 |
if $n |
|
582
|
0 |
0 |
if ($n == 0) { } |
|
|
0 |
0 |
elsif ($a_obs > 150) { } |
|
|
0 |
0 |
elsif (120 > $a_obs and $a_obs >= 115) { } |
|
|
0 |
0 |
elsif (150 > $a_obs and $a_obs >= 120) { } |
|
|
0 |
0 |
elsif (109.5 > $a_obs and $a_obs >= 99) { } |
|
|
0 |
0 |
elsif (115 > $a_obs and $a_obs >= 109.5) { } |
|
|
0 |
0 |
elsif ($a_obs < 99) { } |
|
610
|
0 |
0 |
if ($Valences{$atom->symbol}) { } |
|
617
|
0 |
0 |
if $DEBUG |
|
639
|
0 |
0 |
if ($n_conns > $valence) { } |
|
|
0 |
0 |
elsif ($n_bonds > $valence or $n_multiple_bonds > 1 and $max_conns > 2 and $atom->symbol eq 'C') { } |
|
|
0 |
0 |
elsif ($n_bonds + $max_conns - $n_conns < $valence) { } |
|
641
|
0 |
0 |
if ($next_valence) { } |
|
642
|
0 |
0 |
if $DEBUG |
|
654
|
0 |
0 |
if ($next_valence) |
|
655
|
0 |
0 |
if $DEBUG |
|
662
|
0 |
0 |
if ($bond->order > 1 and !defined($min_conf) || $bond->attr('bond-find/confidence') < $min_conf) |
|
671
|
0 |
0 |
if $DEBUG |
|
677
|
0 |
0 |
if ($bond->order == 1 || $atom->symbol =~ /^[CN]$/ && $bond->order == 2 and !defined($min_conf) || $bond->attr('bond-find/confidence') < $min_conf) |
|
687
|
0 |
0 |
if ($min_bond and $confidence > 95 || $min_conf < $confidence) { } |
|
691
|
0 |
0 |
if $DEBUG |
|
697
|
0 |
0 |
if $DEBUG |
|
709
|
0 |
0 |
if ($Valences{$symbol}) |
|
711
|
0 |
0 |
if $v > $current |