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authorNorbert Preining <norbert@preining.info>2019-09-02 13:46:59 +0900
committerNorbert Preining <norbert@preining.info>2019-09-02 13:46:59 +0900
commite0c6872cf40896c7be36b11dcc744620f10adf1d (patch)
tree60335e10d2f4354b0674ec22d7b53f0f8abee672 /support/ochem/mncyclib.pm
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+#
+# 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);
+}