diff options
author | Norbert Preining <norbert@preining.info> | 2019-09-02 13:46:59 +0900 |
---|---|---|
committer | Norbert Preining <norbert@preining.info> | 2019-09-02 13:46:59 +0900 |
commit | e0c6872cf40896c7be36b11dcc744620f10adf1d (patch) | |
tree | 60335e10d2f4354b0674ec22d7b53f0f8abee672 /support/ochem/bicyclib.pm |
Initial commit
Diffstat (limited to 'support/ochem/bicyclib.pm')
-rw-r--r-- | support/ochem/bicyclib.pm | 176 |
1 files changed, 176 insertions, 0 deletions
diff --git a/support/ochem/bicyclib.pm b/support/ochem/bicyclib.pm new file mode 100644 index 0000000000..0c2f54edda --- /dev/null +++ b/support/ochem/bicyclib.pm @@ -0,0 +1,176 @@ +# +# bicyclib.pm +# library module for bicyclic compounds +# +print "module bicyclib version 1.0 1999-04-12\n"; + +# Norbornan +# parameter: "bc221h", , , startpos, bliste, radius +sub bc221h_default_ +{ + my ($iAnz, $p1, $p2, $iStart, $BT, $bAromat, $rRadius) = @_; + $$iAnz = 7; + $$iStart = $$p1 = $$p2 = 0; + $$rRadius = $rLenN; + $$bAromat = $false; + @$BT = (9, 9, 9, 0, 0, 0, 9, 0); +} + +sub bc221h_ +{ + my ($XYstart, $rRadius, $rRadius_bak, $iAnz, $p1, $p2, $iStart, + $M, $rLena, $rThetaa, $XYa, $BLa, $t, $b, $r) = @_; + + $$rRadius_bak = $$rRadius = abs($$rRadius); + my ($dx, $dy) = (cos(30*$pi/180)*$$rRadius, sin(30*$pi/180)*$$rRadius); + my ($sx, $sy) = (0.6*$$rRadius, 0.7*$$rRadius); + my $l1 = sqrt($sx*$sx+$sy*$sy); + @$XYa = (loc->new(0,0), loc->new($dx,$dy), loc->new(2*$dx,0), + loc->new($sx+2*$dx,$sy), loc->new($sx+$dx,$sy+$dy), loc->new($sx,$sy), + loc->new($dx*1.5,$sy*3)); + my $XYshift = loc->new($$XYa[$iStart]); + grep(($_->translate(- $XYshift->{"x"}, + - $XYshift->{"y"}) && 0), @$XYa); + grep(($_->translate($XYstart) && 0), @$XYa); + $M->eq(0,0); + $M->translate($XYstart); + @$rThetaa = (30, -30, getangle($$XYa[2], $$XYa[3]), 150, -150, + getangle($$XYa[5], $$XYa[0]), + getangle($$XYa[1], $$XYa[6]), getangle($$XYa[4], $$XYa[6])); + @$rLena = ($$rRadius, $$rRadius, $l1, $$rRadius, $$rRadius, $l1, + getlength($$XYa[1], $$XYa[6]), getlength($$XYa[4], $$XYa[6])); + @$BLa = (0, 1, 2, 3, 4, 5, 1, 4); # start atom + @$r = (-140, -120, -80, 10, 30, 150, 90); + @$t = (150, 30, 30, 30, 150, 150, 150); + @$b = (-90, 150, -90, -90, 30, -90, 30); +} + + +# Norpinan-Geruest +# parameter: "bc311h", , , startpos, bliste, radius +sub bc311h_default_ +{ + my ($iAnz, $p1, $p2, $iStart, $BT, $bAromat, $rRadius) = @_; + $$iAnz = 7; + $$iStart = $$p1 = $$p2 = 0; + $$rRadius = $rLenN; + $$bAromat = $false; + @$BT = (0, 0, 0, 9, 9, 9, 9, 0); +} + +sub bc311h_ +{ + my ($XYstart, $rRadius, $rRadius_bak, $iAnz, $p1, $p2, $iStart, + $M, $rLena, $rThetaa, $XYa, $BLa, $t, $b, $r) = @_; + + $$rRadius_bak = $$rRadius = abs($$rRadius); + my ($dx, $dy) = (cos(30*$pi/180)*$$rRadius, sin(30*$pi/180)*$$rRadius); + my ($sx, $sy) = ($$rRadius, sin(30*$pi/180)*(2*$$rRadius)); + my $l1 = sqrt($sx*$sx+$sy*$sy); + @$XYa = (loc->new(0,0), loc->new($dx,-$dy), loc->new(2*$dx,0), + loc->new($sx+2*$dx,-$sy), loc->new($sx+$dx,$dy-$sy), loc->new($sx,-$sy), + 0); + $$XYa[6] = getpos($$XYa[5], -120,$$rRadius); + @$rThetaa = (-30, +30, getangle($$XYa[2], $$XYa[3]), + 150, -150, getangle($$XYa[5], $$XYa[0]), + -120, getangle($$XYa[1], $$XYa[6])); + @$rLena = ($$rRadius, $$rRadius, $l1, $$rRadius, $$rRadius, $l1, + $$rRadius, getlength($$XYa[1], $$XYa[6])); + my $XYshift = loc->new($$XYa[$iStart]); + grep(($_->translate(- $XYshift->{"x"}, + - $XYshift->{"y"}) && 0), @$XYa); + grep(($_->translate($XYstart) && 0), @$XYa); + $M->eq(0,0); + $M->translate($XYstart); + @$BLa = (0, 1, 2, 3, 4, 5, 5, 1); # start atom + @$r = (142, -60, 82, -37, 90, -60, -120); + @$t = (90, -30, 90, 30, 90, 10, 180); + @$b = (-150, -150, -20, -90, -120, -90, -60); +} + +# Bizyklo[2.2.2]oktan +# parameter: "bc222o", , , startpos, bliste, radius +sub bc222o_default_ +{ + my ($iAnz, $p1, $p2, $iStart, $BT, $bAromat, $rRadius) = @_; + $$iAnz = 8; + $$iStart = $$p1 = $$p2 = 0; + $$rRadius = $rLenN; + $$bAromat = $false; + @$BT = (0, 0, 9, 9, 9, 0, 9, 9, 0); +} + +sub bc222o_ +{ + my ($XYstart, $rRadius, $rRadius_bak, $iAnz, $p1, $p2, $iStart, + $M, $rLena, $rThetaa, $XYa, $BLa, $t, $b, $r) = @_; + + $$rRadius_bak = $$rRadius = abs($$rRadius); + my ($dx, $dy) = (cos(30*$pi/180)*$$rRadius, sin(30*$pi/180)*$$rRadius); + my ($sx, $sy) = (0.6*$$rRadius, 0.7*$$rRadius); + my $l1 = sqrt($sx*$sx+$sy*$sy); + @$XYa = (loc->new(0,0), loc->new($dx,$dy), loc->new(2*$dx,0), + loc->new(2*$dx-$sx,-$sy), loc->new($dx-$sx,$dy-$sy), loc->new(-$sx,-$sy), + 0,0); + $$XYa[6] = getpos($$XYa[4], 90, $$rRadius); + $$XYa[7] = getpos($$XYa[1], 90, $$rRadius); + my $XYshift = loc->new($$XYa[$iStart]); + grep(($_->translate(- $XYshift->{"x"}, + - $XYshift->{"y"}) && 0), @$XYa); + grep(($_->translate($XYstart) && 0), @$XYa); + $M->eq(0,0); + $M->translate($XYstart); + @$rThetaa = (30, -30, getangle($$XYa[2], $$XYa[3]), 150, -150, + getangle($$XYa[5], $$XYa[0]), + 90, getangle($$XYa[6], $$XYa[7]), 90); + @$rLena = ($$rRadius, $$rRadius, $l1, $$rRadius, $$rRadius, $l1, + $$rRadius, $l1, $$rRadius); + @$BLa = (0, 1, 2, 3, 4, 5, 4, 6, 1); # start atom + @$r = (135, 45, 30, -80, -120, -138, 140, 70); + @$t = (150, 30, 30, 30, 150, 150, 150, 150); + @$b = (-90, 150, -90, -90, -90, -90, 20, 30); +} + + +# Tropin-Geruest +# parameter: "bc321o", , , startpos, bliste, radius +sub bc321o_default_ +{ + my ($iAnz, $p1, $p2, $iStart, $BT, $bAromat, $rRadius) = @_; + $$iAnz = 8; + $$iStart = $$p1 = $$p2 = 0; + $$rRadius = $rLenN; + $$bAromat = $false; + @$BT = (0, 0, 0, 9, 9, 9, 9, 0, 0); +} + +sub bc321o_ +{ + my ($XYstart, $rRadius, $rRadius_bak, $iAnz, $p1, $p2, $iStart, + $M, $rLena, $rThetaa, $XYa, $BLa, $t, $b, $r) = @_; + + $$rRadius_bak = $$rRadius = abs($$rRadius); + my ($dx, $dy) = (cos(30*$pi/180)*$$rRadius, sin(30*$pi/180)*$$rRadius); + my ($sx, $sy) = ($$rRadius, sin(30*$pi/180)*(2*$$rRadius)); + my $l1 = sqrt($sx*$sx+$sy*$sy); + @$XYa = (loc->new(0,0), loc->new($dx,-$dy), loc->new(2*$dx,0), + loc->new($sx+2*$dx,-$sy), loc->new($sx+$dx,$dy-$sy), + loc->new($sx,-$sy), 0, 0); + $$XYa[6] = getpos($$XYa[5],-100,$$rRadius); + $$XYa[7] = getpos($$XYa[1],-100,$$rRadius); + @$rThetaa = (-30, +30, getangle($$XYa[2], $$XYa[3]), + 150, -150, getangle($$XYa[5], $$XYa[0]), + -100, getangle($$XYa[6], $$XYa[7]), -100); + @$rLena = ($$rRadius, $$rRadius, $l1, $$rRadius, $$rRadius, $l1, + $$rRadius, getlength($$XYa[6], $$XYa[7]), $$rRadius); + my $XYshift = loc->new($$XYa[$iStart]); + grep(($_->translate(- $XYshift->{"x"}, + - $XYshift->{"y"}) && 0), @$XYa); + grep(($_->translate($XYstart) && 0), @$XYa); + $M->eq(0,0); + $M->translate($XYstart); + @$BLa = (0, 1, 2, 3, 4, 5, 5, 6, 1); # start atom + @$r = (143, 100, 82, -37, 90, -60, -100, -120); + @$t = (90, -30, 90, 30, 90, -150, -30, -20); + @$b = (-150, -150, -20, -90, -60, -45, -150, -160); +} |