diff options
author | Norbert Preining <norbert@preining.info> | 2019-09-02 13:46:59 +0900 |
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committer | Norbert Preining <norbert@preining.info> | 2019-09-02 13:46:59 +0900 |
commit | e0c6872cf40896c7be36b11dcc744620f10adf1d (patch) | |
tree | 60335e10d2f4354b0674ec22d7b53f0f8abee672 /support/ochem/mncyclib.pm |
Initial commit
Diffstat (limited to 'support/ochem/mncyclib.pm')
-rw-r--r-- | support/ochem/mncyclib.pm | 172 |
1 files changed, 172 insertions, 0 deletions
diff --git a/support/ochem/mncyclib.pm b/support/ochem/mncyclib.pm new file mode 100644 index 0000000000..1238aef67b --- /dev/null +++ b/support/ochem/mncyclib.pm @@ -0,0 +1,172 @@ +# +# mncyclib.pm +# library module for monocyclic compounds +# +print "module mncyclib version 1.1 2000-01-17\n"; + +# Zyklobutan +# parameter: "cb", , , startpos, bliste, radius +sub cb_default_ +{ + my ($iAnz, $p1, $iAngle, $iStart, $BT, $bAromat, $rRadius) = @_; + $$iAnz = 4; + $$iStart = $$p1 = $$iAngle = 0; + $$rRadius = $rLenN; + $$bAromat = $false; + @$BT = (9, 9, 0, 0); +} + +sub cb_ +{ + my ($XYstart, $rRadius, $rRadius_bak, $iAnz, $p1, $iAngle, $iStart, + $M, $rLena, $rThetaa, $XYa, $BLa, $t, $b, $r) = @_; + + $$rRadius_bak = $$rRadius = abs($$rRadius); + $$XYa[0] = loc->new(0,0); + $$XYa[1] = getpos($$XYa[0], -130, $$rRadius); + $$XYa[2] = getpos($$XYa[1], 140, $$rRadius); + $$XYa[3] = getpos($$XYa[2], -30, $$rRadius*1.5); + @$rThetaa = (-130, 140, -30, getangle($$XYa[3], $$XYa[0])); + @$rLena = ($$rRadius, $$rRadius, $$rRadius*1.5, + getlength($$XYa[3], $$XYa[0])); + + grep(($_->rotate($iAngle) && 0), @$XYa); + my $XYshift = loc->new($$XYa[$iStart]); + grep(($_->translate(- $XYshift->{"x"}, + - $XYshift->{"y"}) && 0), @$XYa); + grep(($_->translate($XYstart) && 0), @$XYa); + $M->eq(0,0); + $M->translate($XYstart); + @$BLa = (0, 1, 2, 3); # start atom + @$r = (60, -100, 150, -60); + @$t = (120, 170, 90, 30); + @$b = (30, -90, -150, -90); + grep((($_ += $iAngle) && 0), @$r, @$t, @$b, @$rThetaa); +} + + + +# Zyklopentan envelope-Konformation +# parameter: "cp", conformertyp, , startpos, bliste, radius +sub cp_default_ +{ + my ($iAnz, $conf, $iAngle, $iStart, $BT, $bAromat, $rRadius) = @_; + $$iAnz = 5; + $$iStart = $$conf = $$iAngle = 0; + $$rRadius = $rLenN; + $$bAromat = $false; + @$BT = (9, 9, 0, 0, 0); +} + +sub cp_ +{ + my ($XYstart, $rRadius, $rRadius_bak, $iAnz, $conf, $iAngle, $iStart, + $M, $rLena, $rThetaa, $XYa, $BLa, $t, $b, $r) = @_; + + $$rRadius_bak = $$rRadius = abs($$rRadius); + $$XYa[0] = loc->new(0,0); + if ($conf == 0) + { + $$XYa[1] = getpos($$XYa[0], -120, $$rRadius*1.5); + $$XYa[2] = getpos($$XYa[1], 170, $$rRadius); + $$XYa[3] = getpos($$XYa[2], 20, $$rRadius); + $$XYa[4] = getpos($$XYa[3], -10, $$rRadius); + @$rThetaa = (-120, 170, 20, -10, getangle($$XYa[4], $$XYa[0])); + @$rLena = ($$rRadius*1.5, $$rRadius, $$rRadius, $$rRadius, + getlength($$XYa[4], $$XYa[0])); + @$r = (80, -60, -170, 110, -50); + @$t = (150, 30, 150, 150, 30); + @$b = (30, -90, -90, -90, -90); + } + elsif ($conf == 1) + { + $$XYa[1] = getpos($$XYa[0], -160, $$rRadius); + $$XYa[2] = getpos($$XYa[1], 170, $$rRadius); + $$XYa[3] = getpos($$XYa[2], 100, $$rRadius); + $$XYa[4] = getpos($$XYa[0], 170, $$rRadius); + @$rThetaa = (-160, 170, 100, getangle($$XYa[3], $$XYa[4]), -10); + @$rLena = ($$rRadius, $$rRadius, $$rRadius, + getlength($$XYa[3], $$XYa[4]), $$rRadius); + @$r = (0, -60, -150, 120, 60); + @$t = (90, 90, 150, 90, 90); + @$b = (-30, -60, -90, -150, -150); + } + elsif ($conf == 2) + { + $$XYa[1] = getpos($$XYa[0], -160, $$rRadius); + $$XYa[2] = getpos($$XYa[1], 140, $$rRadius*1.5); + $$XYa[4] = getpos($$XYa[0], 170, $$rRadius); + $$XYa[3] = getpos($$XYa[4], -160, $$rRadius); + @$rThetaa = (-160, 140, getangle($$XYa[2], $$XYa[3]), 20, -10); + @$rLena = ($$rRadius, $$rRadius*1.5, + getlength($$XYa[2], $$XYa[3]), $$rRadius, $$rRadius); + @$r = (0, -90, 120, -120, 90); + @$t = (90, 0, 60, 150, 90); + @$b = (-30, -90, 180, -90, -60); + } + elsif ($conf == 3) + { + $$XYa[1] = getpos($$XYa[0], -160, $$rRadius); + $$XYa[2] = getpos($$XYa[1], 140, $$rRadius); + $$XYa[3] = getpos($$XYa[2], 20, $$rRadius); + $$XYa[4] = getpos($$XYa[0], 100, $$rRadius*1.5); + @$rThetaa = (-160, 140, 20, getangle($$XYa[3], $$XYa[4]), -80); + @$rLena = ($$rRadius, $$rRadius, $$rRadius, + getlength($$XYa[3], $$XYa[4]), $$rRadius*1.5); + @$r = (-30, -90, 180, -60, 80); + @$t = (30, -10, 90, 120, 150); + @$b = (-90, -90, -150, -90, 30); + } + + grep(($_->rotate($iAngle) && 0), @$XYa); + my $XYshift = loc->new($$XYa[$iStart]); + grep(($_->translate(- $XYshift->{"x"}, + - $XYshift->{"y"}) && 0), @$XYa); + grep(($_->translate($XYstart) && 0), @$XYa); + $M->eq(0,0); + $M->translate($XYstart); + @$BLa = (0, 1, 2, 3, 4); # start atom + grep((($_ += $iAngle) && 0), @$r, @$t, @$b, @$rThetaa); +} + + + +# Furanosering +# parameter: "furanose", , , startpos, bliste, radius +sub furanose_default_ +{ + my ($iAnz, $conf, $iAngle, $iStart, $BT, $bAromat, $rRadius) = @_; + $$iAnz = 5; + $$iStart = $$conf = $$iAngle = 0; + $$rRadius = $rLenN; + $$bAromat = $false; + @$BT = (0, 9, 9, 9, 0); +} + +sub furanose_ +{ + my ($XYstart, $rRadius, $rRadius_bak, $iAnz, $conf, $iAngle, $iStart, + $M, $rLena, $rThetaa, $XYa, $BLa, $t, $b, $r) = @_; + + $$rRadius_bak = $$rRadius = abs($$rRadius); + $$XYa[0] = loc->new(0,0); + $$XYa[1] = getpos($$XYa[0], -30, $$rRadius*2/sqrt(3)); + $$XYa[2] = getpos($$XYa[1], -120, $$rRadius); + $$XYa[3] = getpos($$XYa[2], 180, $$rRadius); + $$XYa[4] = getpos($$XYa[3], 120, $$rRadius); + @$rThetaa = (-30, -120, 180, 120,30); + @$rLena = ($$rRadius*2/sqrt(3), $$rRadius, $$rRadius, $$rRadius, $$rRadius*2/sqrt(3)); + @$r = (90, 30, -60, -120, 150); + @$t = (150, 60, 0, -60, -150); + @$b = (30, -30, -120, 180, 120); + + grep(($_->rotate($iAngle) && 0), @$XYa); + my $XYshift = loc->new($$XYa[$iStart]); + grep(($_->translate(- $XYshift->{"x"}, + - $XYshift->{"y"}) && 0), @$XYa); + grep(($_->translate($XYstart) && 0), @$XYa); + $M->eq(0,0); + $M->translate($XYstart); + @$BLa = (0, 1, 2, 3, 4); # start atom + grep((($_ += $iAngle) && 0), @$r, @$t, @$b, @$rThetaa); +} |