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5 % We define a reference frame attache to each C atom with the
6 % X axis along one of the C-C bonds and with the X-Y plane in
7 % the planed defined by the two bonds coincident in the C.
9 % All distances are in Amstrongs and all angles are in radiants
14 % H-C distance for C the neighbouring C of the C to which H
24 % The firts CC bond is aligned with the X axis and has lenght CCb
25 % The second is in the XY plane at position:
29 % x-y-z position of one of the H w.r.t. a frame attached to the C
30 % The second H is symmetrically placed (w.r.t. the X-Y plane).
31 % This H is at (Hx,Hy,Hz) that is at the intersection of three circunferences
32 % Hx^2+Hy^2+Hz^2=HCb^2
33 % (Hx-CCb)^2+Hy^2+Hz^2=HCb2^2
34 % (Hx-CC2x)^2+(Hy-CC2y)^2+Hz^2=HCb2^2
36 Hx:=(HCb^2-HCb2^2+CCb^2)/(2*CCb)
37 Hy:=((Hx-CC2x)^2-(Hx-CCb)^2+CC2y^2)/(2*CC2y)
40 % Radious of the spheres representing atoms (25% Van der Waals radii)
43 % super simplest (RRT*)
46 % simplest C8 (singularity samples)
49 % simple C8 (WAFR,IJRR)
50 % rH:=1.2*0.7125 % 0.72 ?
52 % Hard C8 (ISRR,TRO samples)
53 rH:=1.2*0.7226 % with a factor of 0.73 it seems to be impossible to avoid collisions
54 % rH:=1.2*0.7227 % this is too hard (apparently)
56 % Radious of the cylinders representing bonds
60 % Colors for the atoms
71 C1 : sphere rC (0,0,0) color (Cr,Cg,Cb) decoration
72 cylinder rCC (0,0,0) (CCb/2,0,0) color (Cr,Cg,Cb) decoration
73 cylinder rCC (0,0,0) (CC2x/2,CC2y/2,0) color (Cr,Cg,Cb) decoration
74 cylinder rCH (0,0,0) (Hx/2,Hy/2,Hz/2) color (Cr,Cg,Cb) decoration
75 cylinder rCH (Hx/2,Hy/2,Hz/2) (Hx,Hy,Hz) color (Hr,Hg,Hb) decoration
76 sphere rH (Hx,Hy,Hz) color (Hr,Hg,Hb)
77 cylinder rCH (0,0,0) (Hx/2,Hy/2,-Hz/2) color (Cr,Cg,Cb) decoration
78 cylinder rCH (Hx/2,Hy/2,-Hz/2) (Hx,Hy,-Hz) color (Hr,Hg,Hb) decoration
79 sphere rH (Hx,Hy,-Hz) color (Hr,Hg,Hb)
81 C2 : sphere rC (0,0,0) color (Cr,Cg,Cb) decoration
82 cylinder rCC (0,0,0) (CCb/2,0,0) color (Cr,Cg,Cb) decoration
83 cylinder rCC (0,0,0) (CC2x/2,CC2y/2,0) color (Cr,Cg,Cb) decoration
84 cylinder rCH (0,0,0) (Hx/2,Hy/2,Hz/2) color (Cr,Cg,Cb) decoration
85 cylinder rCH (Hx/2,Hy/2,Hz/2) (Hx,Hy,Hz) color (Hr,Hg,Hb) decoration
86 sphere rH (Hx,Hy,Hz) color (Hr,Hg,Hb)
87 cylinder rCH (0,0,0) (Hx/2,Hy/2,-Hz/2) color (Cr,Cg,Cb) decoration
88 cylinder rCH (Hx/2,Hy/2,-Hz/2) (Hx,Hy,-Hz) color (Hr,Hg,Hb) decoration
89 sphere rH (Hx,Hy,-Hz) color (Hr,Hg,Hb)
91 C3 : sphere rC (0,0,0) color (Cr,Cg,Cb) decoration
92 cylinder rCC (0,0,0) (CCb/2,0,0) color (Cr,Cg,Cb) decoration
93 cylinder rCC (0,0,0) (CC2x/2,CC2y/2,0) color (Cr,Cg,Cb) decoration
94 cylinder rCH (0,0,0) (Hx/2,Hy/2,Hz/2) color (Cr,Cg,Cb) decoration
95 cylinder rCH (Hx/2,Hy/2,Hz/2) (Hx,Hy,Hz) color (Hr,Hg,Hb) decoration
96 sphere rH (Hx,Hy,Hz) color (Hr,Hg,Hb)
97 cylinder rCH (0,0,0) (Hx/2,Hy/2,-Hz/2) color (Cr,Cg,Cb) decoration
98 cylinder rCH (Hx/2,Hy/2,-Hz/2) (Hx,Hy,-Hz) color (Hr,Hg,Hb) decoration
99 sphere rH (Hx,Hy,-Hz) color (Hr,Hg,Hb)
101 C4 : sphere rC (0,0,0) color (Cr,Cg,Cb) decoration
102 cylinder rCC (0,0,0) (CCb/2,0,0) color (Cr,Cg,Cb) decoration
103 cylinder rCC (0,0,0) (CC2x/2,CC2y/2,0) color (Cr,Cg,Cb) decoration
104 cylinder rCH (0,0,0) (Hx/2,Hy/2,Hz/2) color (Cr,Cg,Cb) decoration
105 cylinder rCH (Hx/2,Hy/2,Hz/2) (Hx,Hy,Hz) color (Hr,Hg,Hb) decoration
106 sphere rH (Hx,Hy,Hz) color (Hr,Hg,Hb)
107 cylinder rCH (0,0,0) (Hx/2,Hy/2,-Hz/2) color (Cr,Cg,Cb) decoration
108 cylinder rCH (Hx/2,Hy/2,-Hz/2) (Hx,Hy,-Hz) color (Hr,Hg,Hb) decoration
109 sphere rH (Hx,Hy,-Hz) color (Hr,Hg,Hb)
111 C5 : sphere rC (0,0,0) color (Cr,Cg,Cb) decoration
112 cylinder rCC (0,0,0) (CCb/2,0,0) color (Cr,Cg,Cb) decoration
113 cylinder rCC (0,0,0) (CC2x/2,CC2y/2,0) color (Cr,Cg,Cb) decoration
114 cylinder rCH (0,0,0) (Hx/2,Hy/2,Hz/2) color (Cr,Cg,Cb) decoration
115 cylinder rCH (Hx/2,Hy/2,Hz/2) (Hx,Hy,Hz) color (Hr,Hg,Hb) decoration
116 sphere rH (Hx,Hy,Hz) color (Hr,Hg,Hb)
117 cylinder rCH (0,0,0) (Hx/2,Hy/2,-Hz/2) color (Cr,Cg,Cb) decoration
118 cylinder rCH (Hx/2,Hy/2,-Hz/2) (Hx,Hy,-Hz) color (Hr,Hg,Hb) decoration
119 sphere rH (Hx,Hy,-Hz) color (Hr,Hg,Hb)
121 C6 : sphere rC (0,0,0) color (Cr,Cg,Cb) decoration
122 cylinder rCC (0,0,0) (CCb/2,0,0) color (Cr,Cg,Cb) decoration
123 cylinder rCC (0,0,0) (CC2x/2,CC2y/2,0) color (Cr,Cg,Cb) decoration
124 cylinder rCH (0,0,0) (Hx/2,Hy/2,Hz/2) color (Cr,Cg,Cb) decoration
125 cylinder rCH (Hx/2,Hy/2,Hz/2) (Hx,Hy,Hz) color (Hr,Hg,Hb) decoration
126 sphere rH (Hx,Hy,Hz) color (Hr,Hg,Hb)
127 cylinder rCH (0,0,0) (Hx/2,Hy/2,-Hz/2) color (Cr,Cg,Cb) decoration
128 cylinder rCH (Hx/2,Hy/2,-Hz/2) (Hx,Hy,-Hz) color (Hr,Hg,Hb) decoration
129 sphere rH (Hx,Hy,-Hz) color (Hr,Hg,Hb)
131 C7 : sphere rC (0,0,0) color (Cr,Cg,Cb) decoration
132 cylinder rCC (0,0,0) (CCb/2,0,0) color (Cr,Cg,Cb) decoration
133 cylinder rCC (0,0,0) (CC2x/2,CC2y/2,0) color (Cr,Cg,Cb) decoration
134 cylinder rCH (0,0,0) (Hx/2,Hy/2,Hz/2) color (Cr,Cg,Cb) decoration
135 cylinder rCH (Hx/2,Hy/2,Hz/2) (Hx,Hy,Hz) color (Hr,Hg,Hb) decoration
136 sphere rH (Hx,Hy,Hz) color (Hr,Hg,Hb)
137 cylinder rCH (0,0,0) (Hx/2,Hy/2,-Hz/2) color (Cr,Cg,Cb) decoration
138 cylinder rCH (Hx/2,Hy/2,-Hz/2) (Hx,Hy,-Hz) color (Hr,Hg,Hb) decoration
139 sphere rH (Hx,Hy,-Hz) color (Hr,Hg,Hb)
141 C8 : sphere rC (0,0,0) color (Cr,Cg,Cb) decoration
142 cylinder rCC (0,0,0) (CCb/2,0,0) color (Cr,Cg,Cb) decoration
143 cylinder rCC (0,0,0) (CC2x/2,CC2y/2,0) color (Cr,Cg,Cb) decoration
144 cylinder rCH (0,0,0) (Hx/2,Hy/2,Hz/2) color (Cr,Cg,Cb) decoration
145 cylinder rCH (Hx/2,Hy/2,Hz/2) (Hx,Hy,Hz) color (Hr,Hg,Hb) decoration
146 sphere rH (Hx,Hy,Hz) color (Hr,Hg,Hb)
147 cylinder rCH (0,0,0) (Hx/2,Hy/2,-Hz/2) color (Cr,Cg,Cb) decoration
148 cylinder rCH (Hx/2,Hy/2,-Hz/2) (Hx,Hy,-Hz) color (Hr,Hg,Hb) decoration
149 sphere rH (Hx,Hy,-Hz) color (Hr,Hg,Hb)
153 % We define the revolute joints trying to use as much zeros as possible
154 % in the two first points of the two axes in local coordinates. This produces
155 % simpler equation sets.
156 revolute: C1 (CCb,0,0) (0,0,0)
157 C2 (0,0,0) (CC2x,CC2y,0)
159 revolute: C2 (CCb,0,0) (0,0,0)
160 C3 (0,0,0) (CC2x,CC2y,0)
162 revolute: C3 (CCb,0,0) (0,0,0)
163 C4 (0,0,0) (CC2x,CC2y,0)
165 revolute: C4 (CCb,0,0) (0,0,0)
166 C5 (0,0,0) (CC2x,CC2y,0)
168 revolute: C5 (CCb,0,0) (0,0,0)
169 C6 (0,0,0) (CC2x,CC2y,0)
171 revolute: C6 (CCb,0,0) (0,0,0)
172 C7 (0,0,0) (CC2x,CC2y,0)
174 revolute: C7 (CCb,0,0) (0,0,0)
175 C8 (0,0,0) (CC2x,CC2y,0)
177 revolute: C8 (CCb,0,0) (0,0,0)
178 C1 (0,0,0) (CC2x,CC2y,0)
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