1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
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);
}
|
