openbabel-ruby 3.1.1.2-arm64-darwin
This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
- checksums.yaml +7 -0
- data/Rakefile +278 -0
- data/ext/openbabel/extconf.rb +69 -0
- data/ext/openbabel/patches/CMakeLists.txt +739 -0
- data/ext/openbabel/patches/scripts/CMakeLists.txt +239 -0
- data/lib/openbabel/3.1.0/data/3.1.1/MACCS.txt +199 -0
- data/lib/openbabel/3.1.0/data/3.1.1/SMARTS_InteLigand.txt +983 -0
- data/lib/openbabel/3.1.0/data/3.1.1/UFF.prm +278 -0
- data/lib/openbabel/3.1.0/data/3.1.1/atomization-energies.txt +9920 -0
- data/lib/openbabel/3.1.0/data/3.1.1/atomtyp.txt +258 -0
- data/lib/openbabel/3.1.0/data/3.1.1/babel_povray3.inc +1229 -0
- data/lib/openbabel/3.1.0/data/3.1.1/bondtyp.txt +113 -0
- data/lib/openbabel/3.1.0/data/3.1.1/eem.txt +22 -0
- data/lib/openbabel/3.1.0/data/3.1.1/eem2015ba.txt +18 -0
- data/lib/openbabel/3.1.0/data/3.1.1/eem2015bm.txt +18 -0
- data/lib/openbabel/3.1.0/data/3.1.1/eem2015bn.txt +18 -0
- data/lib/openbabel/3.1.0/data/3.1.1/eem2015ha.txt +18 -0
- data/lib/openbabel/3.1.0/data/3.1.1/eem2015hm.txt +18 -0
- data/lib/openbabel/3.1.0/data/3.1.1/eem2015hn.txt +18 -0
- data/lib/openbabel/3.1.0/data/3.1.1/eqeqIonizations.txt +100 -0
- data/lib/openbabel/3.1.0/data/3.1.1/gaff.dat +5839 -0
- data/lib/openbabel/3.1.0/data/3.1.1/gaff.prm +447 -0
- data/lib/openbabel/3.1.0/data/3.1.1/ghemical.prm +476 -0
- data/lib/openbabel/3.1.0/data/3.1.1/logp.txt +169 -0
- data/lib/openbabel/3.1.0/data/3.1.1/mmff94.ff +28 -0
- data/lib/openbabel/3.1.0/data/3.1.1/mmff94s.ff +28 -0
- data/lib/openbabel/3.1.0/data/3.1.1/mmffang.par +2354 -0
- data/lib/openbabel/3.1.0/data/3.1.1/mmffbndk.par +68 -0
- data/lib/openbabel/3.1.0/data/3.1.1/mmffbond.par +507 -0
- data/lib/openbabel/3.1.0/data/3.1.1/mmffchg.par +512 -0
- data/lib/openbabel/3.1.0/data/3.1.1/mmffdef.par +192 -0
- data/lib/openbabel/3.1.0/data/3.1.1/mmffdfsb.par +39 -0
- data/lib/openbabel/3.1.0/data/3.1.1/mmffoop.par +127 -0
- data/lib/openbabel/3.1.0/data/3.1.1/mmffpbci.par +106 -0
- data/lib/openbabel/3.1.0/data/3.1.1/mmffprop.par +103 -0
- data/lib/openbabel/3.1.0/data/3.1.1/mmffs_oop.par +128 -0
- data/lib/openbabel/3.1.0/data/3.1.1/mmffs_tor.par +939 -0
- data/lib/openbabel/3.1.0/data/3.1.1/mmffstbn.par +292 -0
- data/lib/openbabel/3.1.0/data/3.1.1/mmfftor.par +938 -0
- data/lib/openbabel/3.1.0/data/3.1.1/mmffvdw.par +105 -0
- data/lib/openbabel/3.1.0/data/3.1.1/mpC.txt +177 -0
- data/lib/openbabel/3.1.0/data/3.1.1/mr.txt +168 -0
- data/lib/openbabel/3.1.0/data/3.1.1/patterns.txt +76 -0
- data/lib/openbabel/3.1.0/data/3.1.1/phmodel.txt +180 -0
- data/lib/openbabel/3.1.0/data/3.1.1/plugindefines.txt +75 -0
- data/lib/openbabel/3.1.0/data/3.1.1/psa.txt +68 -0
- data/lib/openbabel/3.1.0/data/3.1.1/qeq.txt +116 -0
- data/lib/openbabel/3.1.0/data/3.1.1/resdata.txt +1139 -0
- data/lib/openbabel/3.1.0/data/3.1.1/rigid-fragments-index.txt +4647 -0
- data/lib/openbabel/3.1.0/data/3.1.1/rigid-fragments.txt +61289 -0
- data/lib/openbabel/3.1.0/data/3.1.1/ring-fragments.txt +33785 -0
- data/lib/openbabel/3.1.0/data/3.1.1/ringtyp.txt +71 -0
- data/lib/openbabel/3.1.0/data/3.1.1/space-groups.txt +9640 -0
- data/lib/openbabel/3.1.0/data/3.1.1/splash.png +0 -0
- data/lib/openbabel/3.1.0/data/3.1.1/superatom.txt +227 -0
- data/lib/openbabel/3.1.0/data/3.1.1/svgformat.script +51 -0
- data/lib/openbabel/3.1.0/data/3.1.1/templates.sdf +51 -0
- data/lib/openbabel/3.1.0/data/3.1.1/torlib.txt +231 -0
- data/lib/openbabel/3.1.0/data/3.1.1/torsion.txt +1563 -0
- data/lib/openbabel/3.1.0/data/3.1.1/types.txt +214 -0
- data/lib/openbabel/3.1.0/libinchi.0.4.1.dylib +0 -0
- data/lib/openbabel/3.1.0/libinchi.0.dylib +0 -0
- data/lib/openbabel/3.1.0/libinchi.dylib +0 -0
- data/lib/openbabel/3.1.0/libopenbabel.7.0.0.dylib +0 -0
- data/lib/openbabel/3.1.0/libopenbabel.7.dylib +0 -0
- data/lib/openbabel/3.1.0/libopenbabel.dylib +0 -0
- data/lib/openbabel/3.1.0/openbabel.so +0 -0
- data/lib/openbabel/3.1.0/plugins/APIInterface.so +0 -0
- data/lib/openbabel/3.1.0/plugins/CSRformat.so +0 -0
- data/lib/openbabel/3.1.0/plugins/MCDLformat.so +0 -0
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- data/lib/openbabel/3.1.0/plugins/PQSformat.so +0 -0
- data/lib/openbabel/3.1.0/plugins/abinitformat.so +0 -0
- data/lib/openbabel/3.1.0/plugins/acesformat.so +0 -0
- data/lib/openbabel/3.1.0/plugins/acrformat.so +0 -0
- data/lib/openbabel/3.1.0/plugins/adfformat.so +0 -0
- data/lib/openbabel/3.1.0/plugins/alchemyformat.so +0 -0
- data/lib/openbabel/3.1.0/plugins/amberformat.so +0 -0
- data/lib/openbabel/3.1.0/plugins/aoforceformat.so +0 -0
- data/lib/openbabel/3.1.0/plugins/asciiformat.so +0 -0
- data/lib/openbabel/3.1.0/plugins/balstformat.so +0 -0
- data/lib/openbabel/3.1.0/plugins/bgfformat.so +0 -0
- data/lib/openbabel/3.1.0/plugins/boxformat.so +0 -0
- data/lib/openbabel/3.1.0/plugins/cacaoformat.so +0 -0
- data/lib/openbabel/3.1.0/plugins/cacheformat.so +0 -0
- data/lib/openbabel/3.1.0/plugins/carformat.so +0 -0
- data/lib/openbabel/3.1.0/plugins/castepformat.so +0 -0
- data/lib/openbabel/3.1.0/plugins/cccformat.so +0 -0
- data/lib/openbabel/3.1.0/plugins/cdxmlformat.so +0 -0
- data/lib/openbabel/3.1.0/plugins/chem3dformat.so +0 -0
- data/lib/openbabel/3.1.0/plugins/chemdoodlejsonformat.so +0 -0
- data/lib/openbabel/3.1.0/plugins/chemdrawcdx.so +0 -0
- data/lib/openbabel/3.1.0/plugins/chemdrawct.so +0 -0
- data/lib/openbabel/3.1.0/plugins/chemicaljsonformat.so +0 -0
- data/lib/openbabel/3.1.0/plugins/chemkinformat.so +0 -0
- data/lib/openbabel/3.1.0/plugins/chemtoolformat.so +0 -0
- data/lib/openbabel/3.1.0/plugins/cifformat.so +0 -0
- data/lib/openbabel/3.1.0/plugins/cmlformat.so +0 -0
- data/lib/openbabel/3.1.0/plugins/cmlreactformat.so +0 -0
- data/lib/openbabel/3.1.0/plugins/cofformat.so +0 -0
- data/lib/openbabel/3.1.0/plugins/copyformat.so +0 -0
- data/lib/openbabel/3.1.0/plugins/crkformat.so +0 -0
- data/lib/openbabel/3.1.0/plugins/crystal09format.so +0 -0
- data/lib/openbabel/3.1.0/plugins/cssrformat.so +0 -0
- data/lib/openbabel/3.1.0/plugins/daltonformat.so +0 -0
- data/lib/openbabel/3.1.0/plugins/dlpolyformat.so +0 -0
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- data/lib/openbabel/3.1.0/plugins/fastsearchformat.so +0 -0
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- data/lib/openbabel/3.1.0/plugins/featformat.so +0 -0
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- data/lib/openbabel/3.1.0/plugins/fingerprintformat.so +0 -0
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- data/lib/openbabel/3.1.0/plugins/molreport.so +0 -0
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//Include for Babel
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//Copyright (c) by Steffen Reith and Oliver Weichold 1996-2002
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// This program is free software; you can redistribute it and/or modify
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//Do a ball and sticks model as default (nothing defined)
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#ifndef (BAS)
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#ifndef (SPF)
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#ifndef (CST)
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specular 0.8
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phong 1 phong_size 400
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98
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+
#declare MetalFilter = 1.00;
|
|
99
|
+
#declare HalfMetalFilter = 0.95;
|
|
100
|
+
#declare NonMetalFilter = 1.00;
|
|
101
|
+
#declare TransMetalFilter = 0.95;
|
|
102
|
+
#declare Bond_0_Filter = 0.00;
|
|
103
|
+
#declare Bond_1_Filter = 0.90;
|
|
104
|
+
#declare Bond_2_Filter = 0.90;
|
|
105
|
+
#declare Bond_3_Filter = 0.90;
|
|
106
|
+
#declare Bond_4_Filter = 0.90;
|
|
107
|
+
#declare Bond_5_Filter = 0.90;
|
|
108
|
+
|
|
109
|
+
#else
|
|
110
|
+
|
|
111
|
+
//Solid finishs
|
|
112
|
+
#declare MetalFinish = finish {F_MetalA}
|
|
113
|
+
#declare HalfMetalFinish = finish {F_MetalD}
|
|
114
|
+
#declare NonMetalFinish = finish {
|
|
115
|
+
|
|
116
|
+
ambient 0.2
|
|
117
|
+
diffuse 0.8
|
|
118
|
+
brilliance 1.0
|
|
119
|
+
phong 1.0
|
|
120
|
+
phong_size 80
|
|
121
|
+
reflection 0.25
|
|
122
|
+
|
|
123
|
+
}
|
|
124
|
+
#declare TransMetalFinish = finish {F_MetalD}
|
|
125
|
+
#declare Bond_0_Finish = finish {F_MetalC}
|
|
126
|
+
#declare Bond_1_Finish = finish {F_MetalC}
|
|
127
|
+
#declare Bond_2_Finish = finish {F_MetalC}
|
|
128
|
+
#declare Bond_3_Finish = finish {F_MetalC}
|
|
129
|
+
#declare Bond_4_Finish = finish {F_MetalC}
|
|
130
|
+
#declare Bond_5_Finish = finish {F_MetalC}
|
|
131
|
+
|
|
132
|
+
//No additional filter (texture is not transparent)
|
|
133
|
+
#declare MetalFilter = 0.0;
|
|
134
|
+
#declare HalfMetalFilter = 0.0;
|
|
135
|
+
#declare NonMetalFilter = 0.0;
|
|
136
|
+
#declare TransMetalFilter = 0.0;
|
|
137
|
+
#declare Bond_0_Filter = 0.0;
|
|
138
|
+
#declare Bond_1_Filter = 0.0;
|
|
139
|
+
#declare Bond_2_Filter = 0.0;
|
|
140
|
+
#declare Bond_3_Filter = 0.0;
|
|
141
|
+
#declare Bond_4_Filter = 0.0;
|
|
142
|
+
#declare Bond_5_Filter = 0.0;
|
|
143
|
+
|
|
144
|
+
#end
|
|
145
|
+
|
|
146
|
+
//Thickness of Bonds (see Makro Bond_order)
|
|
147
|
+
#if (CST)
|
|
148
|
+
|
|
149
|
+
// For capped-stick models you must use _one_ Bond_Thick !
|
|
150
|
+
#declare Bond_Thick_0 = 0.1;
|
|
151
|
+
#declare Bond_Thick_1 = Bond_Thick_0;
|
|
152
|
+
#declare Bond_Thick_2 = Bond_Thick_0;
|
|
153
|
+
#declare Bond_Thick_3 = Bond_Thick_0;
|
|
154
|
+
#declare Bond_Thick_4 = Bond_Thick_0;
|
|
155
|
+
#declare Bond_Thick_5 = Bond_Thick_0;
|
|
156
|
+
|
|
157
|
+
#else
|
|
158
|
+
|
|
159
|
+
#declare Bond_Thick_0 = 0.1;
|
|
160
|
+
#declare Bond_Thick_1 = 0.1;
|
|
161
|
+
#declare Bond_Thick_2 = 0.1;
|
|
162
|
+
#declare Bond_Thick_3 = 0.1;
|
|
163
|
+
#declare Bond_Thick_4 = 0.1;
|
|
164
|
+
#declare Bond_Thick_5 = 0.1;
|
|
165
|
+
|
|
166
|
+
#end
|
|
167
|
+
|
|
168
|
+
//Colors for Bonds (see Makro Bond_order)
|
|
169
|
+
#declare Bond_0_Color = rgbf <1.00,0.725,0.275,Bond_0_Filter>;
|
|
170
|
+
#declare Bond_1_Color = rgbf <1.00,0.725,0.275,Bond_1_Filter>;
|
|
171
|
+
#declare Bond_2_Color = rgbf <1.00,0.725,0.275,Bond_2_Filter>;
|
|
172
|
+
#declare Bond_3_Color = rgbf <1.00,0.725,0.275,Bond_3_Filter>;
|
|
173
|
+
#declare Bond_4_Color = rgbf <1.00,0.725,0.275,Bond_4_Filter>;
|
|
174
|
+
#declare Bond_5_Color = rgbf <1.00,0.725,0.275,Bond_5_Filter>;
|
|
175
|
+
|
|
176
|
+
#declare Bond_0_Color = rgbf <0.95,0.95,0.1,Bond_0_Filter>;
|
|
177
|
+
#declare Bond_1_Color = rgbf <0.95,0.95,0.1,Bond_1_Filter>;
|
|
178
|
+
#declare Bond_2_Color = rgbf <0.95,0.95,0.1,Bond_2_Filter>;
|
|
179
|
+
#declare Bond_3_Color = rgbf <0.95,0.95,0.1,Bond_3_Filter>;
|
|
180
|
+
#declare Bond_4_Color = rgbf <0.95,0.95,0.1,Bond_4_Filter>;
|
|
181
|
+
#declare Bond_5_Color = rgbf <0.95,0.95,0.1,Bond_5_Filter>;
|
|
182
|
+
|
|
183
|
+
//The bond declarations
|
|
184
|
+
#declare bond_0 = cylinder {
|
|
185
|
+
<0,0,0>
|
|
186
|
+
<1,0,0>
|
|
187
|
+
Bond_Thick_0
|
|
188
|
+
texture {
|
|
189
|
+
|
|
190
|
+
pigment {color Bond_0_Color}
|
|
191
|
+
finish {Bond_0_Finish}
|
|
192
|
+
|
|
193
|
+
}
|
|
194
|
+
#if (TRANS)
|
|
195
|
+
interior{ I_Glass}
|
|
196
|
+
#end
|
|
197
|
+
}
|
|
198
|
+
#declare bond_1 = cylinder {
|
|
199
|
+
<0,0,0>
|
|
200
|
+
<1,0,0>
|
|
201
|
+
Bond_Thick_1
|
|
202
|
+
texture {
|
|
203
|
+
|
|
204
|
+
pigment {color Bond_1_Color}
|
|
205
|
+
finish {Bond_1_Finish}
|
|
206
|
+
|
|
207
|
+
}
|
|
208
|
+
#if (TRANS)
|
|
209
|
+
interior{ I_Glass}
|
|
210
|
+
#end
|
|
211
|
+
}
|
|
212
|
+
#declare bond_2 = cylinder {
|
|
213
|
+
<0,0,0>
|
|
214
|
+
<1,0,0>
|
|
215
|
+
Bond_Thick_2
|
|
216
|
+
texture {
|
|
217
|
+
|
|
218
|
+
pigment {color Bond_2_Color}
|
|
219
|
+
finish {Bond_2_Finish}
|
|
220
|
+
|
|
221
|
+
}
|
|
222
|
+
#if (TRANS)
|
|
223
|
+
interior{ I_Glass}
|
|
224
|
+
#end
|
|
225
|
+
}
|
|
226
|
+
#declare bond_3 = cylinder {
|
|
227
|
+
<0,0,0>
|
|
228
|
+
<1,0,0>
|
|
229
|
+
Bond_Thick_3
|
|
230
|
+
texture {
|
|
231
|
+
|
|
232
|
+
pigment {color Bond_3_Color}
|
|
233
|
+
finish {Bond_3_Finish}
|
|
234
|
+
|
|
235
|
+
}
|
|
236
|
+
#if (TRANS)
|
|
237
|
+
interior{ I_Glass}
|
|
238
|
+
#end
|
|
239
|
+
}
|
|
240
|
+
#declare bond_4 = cylinder {
|
|
241
|
+
<0,0,0>
|
|
242
|
+
<1,0,0>
|
|
243
|
+
Bond_Thick_4
|
|
244
|
+
texture {
|
|
245
|
+
|
|
246
|
+
pigment {color Bond_4_Color}
|
|
247
|
+
finish {Bond_4_Finish}
|
|
248
|
+
|
|
249
|
+
}
|
|
250
|
+
#if (TRANS)
|
|
251
|
+
interior{ I_Glass}
|
|
252
|
+
#end
|
|
253
|
+
}
|
|
254
|
+
#declare bond_5 = cylinder {
|
|
255
|
+
<0,0,0>
|
|
256
|
+
<1,0,0>
|
|
257
|
+
Bond_Thick_5
|
|
258
|
+
texture {
|
|
259
|
+
|
|
260
|
+
pigment {color Bond_5_Color}
|
|
261
|
+
finish {Bond_5_Finish}
|
|
262
|
+
|
|
263
|
+
}
|
|
264
|
+
#if (TRANS)
|
|
265
|
+
interior{ I_Glass}
|
|
266
|
+
#end
|
|
267
|
+
}
|
|
268
|
+
|
|
269
|
+
//Generic definition of an atom
|
|
270
|
+
#if (BAS)
|
|
271
|
+
#render "\n\nCalculate a ball and sticks model of :"
|
|
272
|
+
#declare atom = sphere {<0,0,0>,0.6}
|
|
273
|
+
#end
|
|
274
|
+
#if (SPF)
|
|
275
|
+
#render "\n\nCalculate a spacefill model of :"
|
|
276
|
+
#declare atom = sphere {<0,0,0>,1.66}
|
|
277
|
+
#end
|
|
278
|
+
#if (CST)
|
|
279
|
+
#render "\n\nCalculate a capped sticks model of :"
|
|
280
|
+
#declare atom = sphere {<0,0,0>,1.0}
|
|
281
|
+
#end
|
|
282
|
+
|
|
283
|
+
//For Povray 3.1 only
|
|
284
|
+
#version 3.1;
|
|
285
|
+
|
|
286
|
+
//For capped sticks models we use Bond_Thick_0 for all atom radii
|
|
287
|
+
#if (CST)
|
|
288
|
+
|
|
289
|
+
#declare Radius_C1 = Bond_Thick_0;
|
|
290
|
+
#declare Radius_C2 = Bond_Thick_0;
|
|
291
|
+
#declare Radius_C3 = Bond_Thick_0;
|
|
292
|
+
#declare Radius_H = Bond_Thick_0;
|
|
293
|
+
#declare Radius_D = Bond_Thick_0;
|
|
294
|
+
#declare Radius_O = Bond_Thick_0;
|
|
295
|
+
#declare Radius_N = Bond_Thick_0;
|
|
296
|
+
#declare Radius_S = Bond_Thick_0;
|
|
297
|
+
#declare Radius_P = Bond_Thick_0;
|
|
298
|
+
#declare Radius_F = Bond_Thick_0;
|
|
299
|
+
#declare Radius_Cl = Bond_Thick_0;
|
|
300
|
+
#declare Radius_Br = Bond_Thick_0;
|
|
301
|
+
#declare Radius_I = Bond_Thick_0;
|
|
302
|
+
|
|
303
|
+
#declare Radius_Si = Bond_Thick_0;
|
|
304
|
+
#declare Radius_B = Bond_Thick_0;
|
|
305
|
+
#declare Radius_Ge = Bond_Thick_0;
|
|
306
|
+
#declare Radius_Se = Bond_Thick_0;
|
|
307
|
+
|
|
308
|
+
#declare Radius_Ca = Bond_Thick_0;
|
|
309
|
+
#declare Radius_Ca2 = Bond_Thick_0;
|
|
310
|
+
#declare Radius_Sn = Bond_Thick_0;
|
|
311
|
+
#declare Radius_Sn2 = Bond_Thick_0;
|
|
312
|
+
#declare Radius_Sn4 = Bond_Thick_0;
|
|
313
|
+
#declare Radius_Pb = Bond_Thick_0;
|
|
314
|
+
#declare Radius_Pb2 = Bond_Thick_0;
|
|
315
|
+
#declare Radius_Pb4 = Bond_Thick_0;
|
|
316
|
+
#declare Radius_Te = Bond_Thick_0;
|
|
317
|
+
#declare Radius_Te4 = Bond_Thick_0;
|
|
318
|
+
#declare Radius_Te6 = Bond_Thick_0;
|
|
319
|
+
#declare Radius_Na = Bond_Thick_0;
|
|
320
|
+
#declare Radius_Na1 = Bond_Thick_0;
|
|
321
|
+
#declare Radius_K = Bond_Thick_0;
|
|
322
|
+
#declare Radius_K1 = Bond_Thick_0;
|
|
323
|
+
#declare Radius_Li = Bond_Thick_0;
|
|
324
|
+
#declare Radius_Li1 = Bond_Thick_0;
|
|
325
|
+
#declare Radius_Al = Bond_Thick_0;
|
|
326
|
+
#declare Radius_Al3 = Bond_Thick_0;
|
|
327
|
+
|
|
328
|
+
#declare Radius_Mn = Bond_Thick_0;
|
|
329
|
+
#declare Radius_Mn2 = Bond_Thick_0;
|
|
330
|
+
#declare Radius_Mn3 = Bond_Thick_0;
|
|
331
|
+
#declare Radius_Mn4 = Bond_Thick_0;
|
|
332
|
+
#declare Radius_W = Bond_Thick_0;
|
|
333
|
+
#declare Radius_W4 = Bond_Thick_0;
|
|
334
|
+
#declare Radius_W6 = Bond_Thick_0;
|
|
335
|
+
#declare Radius_Fe = Bond_Thick_0;
|
|
336
|
+
#declare Radius_Fe2 = Bond_Thick_0;
|
|
337
|
+
#declare Radius_Fe3 = Bond_Thick_0;
|
|
338
|
+
#declare Radius_Pd = Bond_Thick_0;
|
|
339
|
+
#declare Radius_Pd2 = Bond_Thick_0;
|
|
340
|
+
#declare Radius_Pd4 = Bond_Thick_0;
|
|
341
|
+
#declare Radius_Ni = Bond_Thick_0;
|
|
342
|
+
#declare Radius_Ni2 = Bond_Thick_0;
|
|
343
|
+
#declare Radius_Ni3 = Bond_Thick_0;
|
|
344
|
+
#declare Radius_Cu = Bond_Thick_0;
|
|
345
|
+
#declare Radius_Cu1 = Bond_Thick_0;
|
|
346
|
+
#declare Radius_Cu2 = Bond_Thick_0;
|
|
347
|
+
#declare Radius_V = Bond_Thick_0;
|
|
348
|
+
#declare Radius_V2 = Bond_Thick_0;
|
|
349
|
+
#declare Radius_V3 = Bond_Thick_0;
|
|
350
|
+
#declare Radius_V4 = Bond_Thick_0;
|
|
351
|
+
#declare Radius_V5 = Bond_Thick_0;
|
|
352
|
+
#declare Radius_Zn = Bond_Thick_0;
|
|
353
|
+
#declare Radius_Zn2 = Bond_Thick_0;
|
|
354
|
+
|
|
355
|
+
#else
|
|
356
|
+
|
|
357
|
+
//Atom radii in A as published in J. Emsley, The Elements,
|
|
358
|
+
//Clarender Press, Oxford 1991
|
|
359
|
+
|
|
360
|
+
//All uncharged radii are kovalent. The values for Na and V are calculated
|
|
361
|
+
//from the atomic radius (10% less).
|
|
362
|
+
//We use the kovalent radii for the description of metal atoms. If you want to
|
|
363
|
+
//use ion radii, just replace the radius in the atom description.
|
|
364
|
+
//E.g., replace
|
|
365
|
+
//
|
|
366
|
+
//scale Radius_Zn
|
|
367
|
+
//
|
|
368
|
+
//by
|
|
369
|
+
//
|
|
370
|
+
//scale Radius_Zn2
|
|
371
|
+
//
|
|
372
|
+
//for creating a sphere with the ion radius of Zn2+.
|
|
373
|
+
|
|
374
|
+
#declare Radius_C1 = 0.770;
|
|
375
|
+
#declare Radius_C2 = 0.670;
|
|
376
|
+
#declare Radius_C3 = 0.600;
|
|
377
|
+
|
|
378
|
+
#declare Radius_H = 0.370;
|
|
379
|
+
#declare Radius_D = 0.370;
|
|
380
|
+
#declare Radius_O = 0.660;
|
|
381
|
+
#declare Radius_N = 0.700;
|
|
382
|
+
#declare Radius_S = 1.040;
|
|
383
|
+
#declare Radius_P = 1.100;
|
|
384
|
+
#declare Radius_F = 0.580;
|
|
385
|
+
#declare Radius_Cl = 0.990;
|
|
386
|
+
#declare Radius_Br = 1.142;
|
|
387
|
+
#declare Radius_I = 1.330;
|
|
388
|
+
|
|
389
|
+
#declare Radius_Si = 1.170;
|
|
390
|
+
#declare Radius_B = 0.880;
|
|
391
|
+
#declare Radius_Ge = 1.220;
|
|
392
|
+
#declare Radius_Se = 1.170;
|
|
393
|
+
|
|
394
|
+
#declare Radius_Ca = 1.740;
|
|
395
|
+
#declare Radius_Ca2 = 1.060;
|
|
396
|
+
#declare Radius_Sn = 1.400;
|
|
397
|
+
#declare Radius_Sn2 = 0.930;
|
|
398
|
+
#declare Radius_Sn4 = 0.740;
|
|
399
|
+
#declare Radius_Pb = 1.540;
|
|
400
|
+
#declare Radius_Pb2 = 1.320;
|
|
401
|
+
#declare Radius_Pb4 = 0.890;
|
|
402
|
+
#declare Radius_Te = 1.370;
|
|
403
|
+
#declare Radius_Te4 = 0.970;
|
|
404
|
+
#declare Radius_Te6 = 0.560;
|
|
405
|
+
#declare Radius_Na = 1.380;
|
|
406
|
+
#declare Radius_Na1 = 0.980;
|
|
407
|
+
#declare Radius_K = 2.030;
|
|
408
|
+
#declare Radius_K1 = 1.330;
|
|
409
|
+
#declare Radius_Li = 1.230;
|
|
410
|
+
#declare Radius_Li1 = 0.780;
|
|
411
|
+
#declare Radius_Al = 1.250;
|
|
412
|
+
#declare Radius_Al3 = 0.570;
|
|
413
|
+
|
|
414
|
+
#declare Radius_Mn = 1.170;
|
|
415
|
+
#declare Radius_Mn2 = 0.910;
|
|
416
|
+
#declare Radius_Mn3 = 0.700;
|
|
417
|
+
#declare Radius_Mn4 = 0.520;
|
|
418
|
+
#declare Radius_W = 1.300;
|
|
419
|
+
#declare Radius_W4 = 0.680;
|
|
420
|
+
#declare Radius_W6 = 0.620;
|
|
421
|
+
#declare Radius_Fe = 1.165;
|
|
422
|
+
#declare Radius_Fe2 = 0.820;
|
|
423
|
+
#declare Radius_Fe3 = 0.670;
|
|
424
|
+
#declare Radius_Pd = 1.280;
|
|
425
|
+
#declare Radius_Pd2 = 0.860;
|
|
426
|
+
#declare Radius_Pd4 = 0.640;
|
|
427
|
+
#declare Radius_Ni = 1.150;
|
|
428
|
+
#declare Radius_Ni2 = 0.780;
|
|
429
|
+
#declare Radius_Ni3 = 0.620;
|
|
430
|
+
#declare Radius_Cu = 1.170;
|
|
431
|
+
#declare Radius_Cu1 = 0.960;
|
|
432
|
+
#declare Radius_Cu2 = 0.720;
|
|
433
|
+
#declare Radius_V = 1.188;
|
|
434
|
+
#declare Radius_V2 = 0.720;
|
|
435
|
+
#declare Radius_V3 = 0.650;
|
|
436
|
+
#declare Radius_V4 = 0.610;
|
|
437
|
+
#declare Radius_V5 = 0.590;
|
|
438
|
+
#declare Radius_Zn = 1.250;
|
|
439
|
+
#declare Radius_Zn2 = 0.830;
|
|
440
|
+
|
|
441
|
+
#end
|
|
442
|
+
|
|
443
|
+
//Atom descriptions
|
|
444
|
+
|
|
445
|
+
//Section: Nonmetals
|
|
446
|
+
#declare Color_C1 = rgbf <0.00,0.00,0.00,NonMetalFilter>;
|
|
447
|
+
#declare Atom_C1 = object {
|
|
448
|
+
|
|
449
|
+
atom
|
|
450
|
+
scale Radius_C1
|
|
451
|
+
texture {
|
|
452
|
+
|
|
453
|
+
pigment {color Color_C1}
|
|
454
|
+
finish {NonMetalFinish}
|
|
455
|
+
|
|
456
|
+
}
|
|
457
|
+
#if (TRANS)
|
|
458
|
+
interior{ I_Glass}
|
|
459
|
+
#end
|
|
460
|
+
|
|
461
|
+
}
|
|
462
|
+
#declare Atom_C = Atom_C1
|
|
463
|
+
#declare Atom_Cac = Atom_C1
|
|
464
|
+
#declare Atom_Cbl = Atom_C1
|
|
465
|
+
#declare Atom_Cmi = Atom_C1
|
|
466
|
+
#declare Atom_Crad = Atom_C1
|
|
467
|
+
#declare Atom_Cx = Atom_C1
|
|
468
|
+
#declare Atom_Nr = Atom_C1
|
|
469
|
+
|
|
470
|
+
#declare Radius_Cac = Radius_C1;
|
|
471
|
+
#declare Radius_Cbl = Radius_C1;
|
|
472
|
+
#declare Radius_Cmi = Radius_C1;
|
|
473
|
+
#declare Radius_Crad = Radius_C1;
|
|
474
|
+
#declare Radius_Cx = Radius_C1;
|
|
475
|
+
#declare Radius_Nr = Radius_C1;
|
|
476
|
+
|
|
477
|
+
#declare Color_C = Color_C1;
|
|
478
|
+
#declare Color_Cac = Color_C1;
|
|
479
|
+
#declare Color_Cbl = Color_C1;
|
|
480
|
+
#declare Color_Cmi = Color_C1;
|
|
481
|
+
#declare Color_Crad = Color_C1;
|
|
482
|
+
#declare Color_Cx = Color_C1;
|
|
483
|
+
#declare Color_Nr = Color_C1;
|
|
484
|
+
|
|
485
|
+
#declare Color_C2 = rgbf <0.00,0.00,0.00,NonMetalFilter>;
|
|
486
|
+
#declare Atom_C2 = object {
|
|
487
|
+
|
|
488
|
+
atom
|
|
489
|
+
scale Radius_C2
|
|
490
|
+
texture {
|
|
491
|
+
|
|
492
|
+
pigment {color Color_C2}
|
|
493
|
+
finish {NonMetalFinish}
|
|
494
|
+
|
|
495
|
+
}
|
|
496
|
+
#if (TRANS)
|
|
497
|
+
interior{ I_Glass}
|
|
498
|
+
#end
|
|
499
|
+
}
|
|
500
|
+
|
|
501
|
+
#declare Color_C3 = rgbf <0.00,0.00,0.00,NonMetalFilter>;
|
|
502
|
+
#declare Atom_C3 = object {
|
|
503
|
+
|
|
504
|
+
atom
|
|
505
|
+
scale Radius_C3
|
|
506
|
+
texture {
|
|
507
|
+
|
|
508
|
+
pigment {color Color_C3}
|
|
509
|
+
finish {NonMetalFinish}
|
|
510
|
+
|
|
511
|
+
}
|
|
512
|
+
#if (TRANS)
|
|
513
|
+
interior{ I_Glass}
|
|
514
|
+
#end
|
|
515
|
+
}
|
|
516
|
+
#declare Atom_Car = Atom_C3
|
|
517
|
+
#declare Atom_Cpl = Atom_C3
|
|
518
|
+
#declare Atom_Cx = Atom_C3
|
|
519
|
+
|
|
520
|
+
#declare Radius_Car = Radius_C3;
|
|
521
|
+
#declare Radius_Cpl = Radius_C3;
|
|
522
|
+
#declare Radius_Cx = Radius_C3;
|
|
523
|
+
|
|
524
|
+
#declare Color_Car = Color_C3;
|
|
525
|
+
#declare Color_Cpl = Color_C3;
|
|
526
|
+
#declare Color_Cx = Color_C3;
|
|
527
|
+
|
|
528
|
+
#declare Color_H = rgbf <1.00,1.00,1.00,NonMetalFilter>;
|
|
529
|
+
#declare Atom_H = object {
|
|
530
|
+
|
|
531
|
+
atom
|
|
532
|
+
scale Radius_H
|
|
533
|
+
texture {
|
|
534
|
+
|
|
535
|
+
pigment {color Color_H}
|
|
536
|
+
finish {NonMetalFinish}
|
|
537
|
+
|
|
538
|
+
}
|
|
539
|
+
#if (TRANS)
|
|
540
|
+
interior{ I_Glass}
|
|
541
|
+
#end
|
|
542
|
+
}
|
|
543
|
+
#declare Atom_HC = Atom_H
|
|
544
|
+
#declare Atom_HO = Atom_H
|
|
545
|
+
#declare Atom_HN = Atom_H
|
|
546
|
+
#declare Atom_Hpl = Atom_H
|
|
547
|
+
|
|
548
|
+
#declare Radius_HC = Radius_H;
|
|
549
|
+
#declare Radius_HO = Radius_H;
|
|
550
|
+
#declare Radius_HN = Radius_H;
|
|
551
|
+
#declare Radius_Hpl = Radius_H;
|
|
552
|
+
|
|
553
|
+
#declare Color_HC = Color_H;
|
|
554
|
+
#declare Color_HO = Color_H;
|
|
555
|
+
#declare Color_HN = Color_H;
|
|
556
|
+
#declare Color_Hpl = Color_H;
|
|
557
|
+
|
|
558
|
+
#declare Color_D = rgbf <0.85,0.85,0.95,NonMetalFilter>;
|
|
559
|
+
#declare Atom_D = object {
|
|
560
|
+
|
|
561
|
+
atom
|
|
562
|
+
scale Radius_D
|
|
563
|
+
texture {
|
|
564
|
+
|
|
565
|
+
pigment {color Color_D}
|
|
566
|
+
finish {NonMetalFinish}
|
|
567
|
+
|
|
568
|
+
}
|
|
569
|
+
#if (TRANS)
|
|
570
|
+
interior{ I_Glass}
|
|
571
|
+
#end
|
|
572
|
+
}
|
|
573
|
+
#declare Atom_DC = Atom_D
|
|
574
|
+
|
|
575
|
+
#declare Radius_DC = Radius_D;
|
|
576
|
+
|
|
577
|
+
#declare Color_DC = Color_D;
|
|
578
|
+
|
|
579
|
+
#declare Color_O = rgbf <1.00,0.00,0.00,NonMetalFilter>;
|
|
580
|
+
#declare Atom_O = object {
|
|
581
|
+
|
|
582
|
+
atom
|
|
583
|
+
scale Radius_O
|
|
584
|
+
texture {
|
|
585
|
+
|
|
586
|
+
pigment {color Color_O}
|
|
587
|
+
finish {NonMetalFinish}
|
|
588
|
+
|
|
589
|
+
}
|
|
590
|
+
#if (TRANS)
|
|
591
|
+
interior{ I_Glass}
|
|
592
|
+
#end
|
|
593
|
+
}
|
|
594
|
+
#declare Atom_O3 = Atom_O
|
|
595
|
+
#declare Atom_O2 = Atom_O
|
|
596
|
+
#declare Atom_Omi = Atom_O
|
|
597
|
+
#declare Atom_OCO2 = Atom_O
|
|
598
|
+
#declare Atom_Oany = Atom_O
|
|
599
|
+
#declare Atom_Oco2 = Atom_O
|
|
600
|
+
|
|
601
|
+
#declare Radius_O3 = Radius_O;
|
|
602
|
+
#declare Radius_O2 = Radius_O;
|
|
603
|
+
#declare Radius_Omi = Radius_O;
|
|
604
|
+
#declare Radius_OCO2 = Radius_O;
|
|
605
|
+
#declare Radius_Oany = Radius_O;
|
|
606
|
+
#declare Radius_Oco2 = Radius_O;
|
|
607
|
+
|
|
608
|
+
#declare Color_O3 = Color_O;
|
|
609
|
+
#declare Color_O2 = Color_O;
|
|
610
|
+
#declare Color_Omi = Color_O;
|
|
611
|
+
#declare Color_OCO2 = Color_O;
|
|
612
|
+
#declare Color_Oany = Color_O;
|
|
613
|
+
#declare Color_Oco2 = Color_O;
|
|
614
|
+
|
|
615
|
+
#declare Color_N = rgbf <0.14,0.42,0.56,NonMetalFilter>;
|
|
616
|
+
#declare Atom_N = object {
|
|
617
|
+
|
|
618
|
+
atom
|
|
619
|
+
scale Radius_N
|
|
620
|
+
texture {
|
|
621
|
+
|
|
622
|
+
pigment {color Color_N}
|
|
623
|
+
finish {NonMetalFinish}
|
|
624
|
+
|
|
625
|
+
}
|
|
626
|
+
#if (TRANS)
|
|
627
|
+
interior{ I_Glass}
|
|
628
|
+
#end
|
|
629
|
+
}
|
|
630
|
+
#declare Atom_NPL3 = Atom_N
|
|
631
|
+
#declare Atom_N2 = Atom_N
|
|
632
|
+
#declare Atom_N4 = Atom_N
|
|
633
|
+
#declare Atom_N3 = Atom_N
|
|
634
|
+
#declare Atom_Npl = Atom_N
|
|
635
|
+
#declare Atom_N2pl = Atom_N
|
|
636
|
+
#declare Atom_Naz = Atom_N
|
|
637
|
+
#declare Atom_N1 = Atom_N
|
|
638
|
+
#declare Atom_Nox = Atom_N
|
|
639
|
+
#declare Atom_Ntr = Atom_N
|
|
640
|
+
#declare Atom_NC = Atom_N
|
|
641
|
+
#declare Atom_Nar = Atom_N
|
|
642
|
+
#declare Atom_Nam = Atom_N
|
|
643
|
+
#declare Atom_Ngpl = Atom_N
|
|
644
|
+
#declare Atom_N3pl = Atom_N
|
|
645
|
+
#declare Atom_Nany = Atom_N
|
|
646
|
+
|
|
647
|
+
#declare Radius_NPL3 = Radius_N;
|
|
648
|
+
#declare Radius_N2 = Radius_N;
|
|
649
|
+
#declare Radius_N4 = Radius_N;
|
|
650
|
+
#declare Radius_N3 = Radius_N;
|
|
651
|
+
#declare Radius_Npl = Radius_N;
|
|
652
|
+
#declare Radius_N2pl = Radius_N;
|
|
653
|
+
#declare Radius_Naz = Radius_N;
|
|
654
|
+
#declare Radius_N1 = Radius_N;
|
|
655
|
+
#declare Radius_Nox = Radius_N;
|
|
656
|
+
#declare Radius_Ntr = Radius_N;
|
|
657
|
+
#declare Radius_NC = Radius_N;
|
|
658
|
+
#declare Radius_Nar = Radius_N;
|
|
659
|
+
#declare Radius_Nam = Radius_N;
|
|
660
|
+
#declare Radius_Ngpl = Radius_N;
|
|
661
|
+
#declare Radius_N3pl = Radius_N;
|
|
662
|
+
#declare Radius_Nany = Radius_N;
|
|
663
|
+
|
|
664
|
+
#declare Color_NPL3 = Color_N;
|
|
665
|
+
#declare Color_N2 = Color_N;
|
|
666
|
+
#declare Color_N4 = Color_N;
|
|
667
|
+
#declare Color_N3 = Color_N;
|
|
668
|
+
#declare Color_Npl = Color_N;
|
|
669
|
+
#declare Color_N2pl = Color_N;
|
|
670
|
+
#declare Color_Naz = Color_N;
|
|
671
|
+
#declare Color_N1 = Color_N;
|
|
672
|
+
#declare Color_Nox = Color_N;
|
|
673
|
+
#declare Color_Ntr = Color_N;
|
|
674
|
+
#declare Color_NC = Color_N;
|
|
675
|
+
#declare Color_Nar = Color_N;
|
|
676
|
+
#declare Color_Nam = Color_N;
|
|
677
|
+
#declare Color_Ngpl = Color_N;
|
|
678
|
+
#declare Color_N3pl = Color_N;
|
|
679
|
+
#declare Color_Nany = Color_N;
|
|
680
|
+
|
|
681
|
+
#declare Color_F = rgbf<1.00,1.00,0.88,NonMetalFilter>;
|
|
682
|
+
#declare Atom_F = object {
|
|
683
|
+
|
|
684
|
+
atom
|
|
685
|
+
scale Radius_F
|
|
686
|
+
texture {
|
|
687
|
+
|
|
688
|
+
pigment {color Color_F}
|
|
689
|
+
finish {NonMetalFinish}
|
|
690
|
+
|
|
691
|
+
}
|
|
692
|
+
#if (TRANS)
|
|
693
|
+
interior{ I_Glass}
|
|
694
|
+
#end
|
|
695
|
+
}
|
|
696
|
+
|
|
697
|
+
#declare Color_Cl = rgbf <0.20,0.80,0.20,NonMetalFilter>;
|
|
698
|
+
#declare Atom_Cl = object {
|
|
699
|
+
|
|
700
|
+
atom
|
|
701
|
+
scale Radius_Cl
|
|
702
|
+
texture {
|
|
703
|
+
|
|
704
|
+
pigment {color Color_Cl}
|
|
705
|
+
finish {NonMetalFinish}
|
|
706
|
+
|
|
707
|
+
}
|
|
708
|
+
#if (TRANS)
|
|
709
|
+
interior{ I_Glass}
|
|
710
|
+
#end
|
|
711
|
+
}
|
|
712
|
+
|
|
713
|
+
#declare Color_Br = rgbf <0.65,0.16,0.16,NonMetalFilter>;
|
|
714
|
+
#declare Atom_Br = object {
|
|
715
|
+
|
|
716
|
+
atom
|
|
717
|
+
scale Radius_Br
|
|
718
|
+
texture {
|
|
719
|
+
|
|
720
|
+
pigment {color Color_Br}
|
|
721
|
+
finish {NonMetalFinish}
|
|
722
|
+
|
|
723
|
+
}
|
|
724
|
+
#if (TRANS)
|
|
725
|
+
interior{ I_Glass}
|
|
726
|
+
#end
|
|
727
|
+
}
|
|
728
|
+
|
|
729
|
+
#declare Color_I = rgbf<0.58,0.44,0.86,NonMetalFilter>;
|
|
730
|
+
#declare Atom_I = object {
|
|
731
|
+
|
|
732
|
+
atom
|
|
733
|
+
scale Radius_I
|
|
734
|
+
texture {
|
|
735
|
+
|
|
736
|
+
pigment {color Color_I}
|
|
737
|
+
finish {NonMetalFinish}
|
|
738
|
+
|
|
739
|
+
}
|
|
740
|
+
#if (TRANS)
|
|
741
|
+
interior{ I_Glass}
|
|
742
|
+
#end
|
|
743
|
+
}
|
|
744
|
+
|
|
745
|
+
#declare Color_P = rgbf <1.00,0.50,0.00,NonMetalFilter>;
|
|
746
|
+
#declare Atom_P = object {
|
|
747
|
+
|
|
748
|
+
atom
|
|
749
|
+
scale Radius_P
|
|
750
|
+
texture {
|
|
751
|
+
|
|
752
|
+
pigment {color Color_P}
|
|
753
|
+
finish{NonMetalFinish}
|
|
754
|
+
|
|
755
|
+
}
|
|
756
|
+
#if (TRANS)
|
|
757
|
+
interior{ I_Glass}
|
|
758
|
+
#end
|
|
759
|
+
}
|
|
760
|
+
#declare Atom_Pac = Atom_P
|
|
761
|
+
#declare Atom_P3 = Atom_P
|
|
762
|
+
#declare Atom_Pox = Atom_P
|
|
763
|
+
#declare Atom_P3pl = Atom_P
|
|
764
|
+
|
|
765
|
+
#declare Radius_Pac = Radius_P;
|
|
766
|
+
#declare Radius_P3 = Radius_P;
|
|
767
|
+
#declare Radius_Pox = Radius_P;
|
|
768
|
+
#declare Radius_P3pl = Radius_P;
|
|
769
|
+
|
|
770
|
+
#declare Color_Pac = Color_P;
|
|
771
|
+
#declare Color_P3 = Color_P;
|
|
772
|
+
#declare Color_Pox = Color_P;
|
|
773
|
+
#declare Color_P3pl = Color_P;
|
|
774
|
+
|
|
775
|
+
#declare Color_S = rgbf <1.00,1.00,0.00,NonMetalFilter>;
|
|
776
|
+
#declare Atom_S = object {
|
|
777
|
+
|
|
778
|
+
atom
|
|
779
|
+
scale Radius_S
|
|
780
|
+
texture {
|
|
781
|
+
|
|
782
|
+
pigment {color Color_S}
|
|
783
|
+
finish {NonMetalFinish}
|
|
784
|
+
|
|
785
|
+
}
|
|
786
|
+
#if (TRANS)
|
|
787
|
+
interior{ I_Glass}
|
|
788
|
+
#end
|
|
789
|
+
}
|
|
790
|
+
#declare Atom_S3pl = Atom_S
|
|
791
|
+
#declare Atom_S3 = Atom_S
|
|
792
|
+
#declare Atom_S2 = Atom_S
|
|
793
|
+
#declare Atom_Sac = Atom_S
|
|
794
|
+
#declare Atom_Sox = Atom_S
|
|
795
|
+
#declare Atom_Sany = Atom_S
|
|
796
|
+
#declare Atom_So = Atom_S
|
|
797
|
+
|
|
798
|
+
#declare Radius_S3pl = Radius_S;
|
|
799
|
+
#declare Radius_S3 = Radius_S;
|
|
800
|
+
#declare Radius_S2 = Radius_S;
|
|
801
|
+
#declare Radius_Sac = Radius_S;
|
|
802
|
+
#declare Radius_Sox = Radius_S;
|
|
803
|
+
#declare Radius_Sany = Radius_S;
|
|
804
|
+
#declare Radius_So = Radius_S;
|
|
805
|
+
|
|
806
|
+
#declare Color_S3pl = Color_S;
|
|
807
|
+
#declare Color_S3 = Color_S;
|
|
808
|
+
#declare Color_S2 = Color_S;
|
|
809
|
+
#declare Color_Sac = Color_S;
|
|
810
|
+
#declare Color_Sox = Color_S;
|
|
811
|
+
#declare Color_Sany = Color_S;
|
|
812
|
+
#declare Color_So = Color_S;
|
|
813
|
+
|
|
814
|
+
//A special color for halfmetals
|
|
815
|
+
#declare HalfMetalColor = rgbf <0.6,0.6,0.85,HalfMetalFilter>;
|
|
816
|
+
|
|
817
|
+
//Section: HalfMetals
|
|
818
|
+
#declare Color_B = rgbf <0,1.0,0,HalfMetalFilter>;
|
|
819
|
+
#declare Atom_B = object {
|
|
820
|
+
|
|
821
|
+
atom
|
|
822
|
+
scale Radius_B
|
|
823
|
+
texture {
|
|
824
|
+
|
|
825
|
+
pigment {color Color_B}
|
|
826
|
+
finish {HalfMetalFinish}
|
|
827
|
+
|
|
828
|
+
}
|
|
829
|
+
#if (TRANS)
|
|
830
|
+
interior{ I_Glass}
|
|
831
|
+
#end
|
|
832
|
+
}
|
|
833
|
+
#declare Atom_Bac = Atom_B
|
|
834
|
+
#declare Atom_Box = Atom_B
|
|
835
|
+
|
|
836
|
+
#declare Radius_Bac = Radius_B;
|
|
837
|
+
#declare Radius_Box = Radius_B;
|
|
838
|
+
|
|
839
|
+
#declare Color_Bac = Color_B;
|
|
840
|
+
#declare Color_Box = Color_B;
|
|
841
|
+
|
|
842
|
+
#declare Color_Si = HalfMetalColor;
|
|
843
|
+
#declare Atom_Si = object {
|
|
844
|
+
|
|
845
|
+
atom
|
|
846
|
+
scale Radius_Si
|
|
847
|
+
texture {
|
|
848
|
+
|
|
849
|
+
pigment {color Color_Si}
|
|
850
|
+
finish {HalfMetalFinish}
|
|
851
|
+
|
|
852
|
+
}
|
|
853
|
+
#if (TRANS)
|
|
854
|
+
interior{ I_Glass}
|
|
855
|
+
#end
|
|
856
|
+
}
|
|
857
|
+
|
|
858
|
+
|
|
859
|
+
#declare Color_Ge = HalfMetalColor;
|
|
860
|
+
#declare Atom_Ge = object {
|
|
861
|
+
|
|
862
|
+
atom
|
|
863
|
+
scale Radius_Ge
|
|
864
|
+
texture {
|
|
865
|
+
|
|
866
|
+
pigment {color Color_Ge}
|
|
867
|
+
finish {HalfMetalFinish}
|
|
868
|
+
|
|
869
|
+
}
|
|
870
|
+
#if (TRANS)
|
|
871
|
+
interior{ I_Glass}
|
|
872
|
+
#end
|
|
873
|
+
}
|
|
874
|
+
#declare Color_Se = HalfMetalColor;
|
|
875
|
+
#declare Atom_Se = object {
|
|
876
|
+
|
|
877
|
+
atom
|
|
878
|
+
scale Radius_Se
|
|
879
|
+
texture {
|
|
880
|
+
|
|
881
|
+
pigment {color Color_Se}
|
|
882
|
+
finish {HalfMetalFinish}
|
|
883
|
+
|
|
884
|
+
}
|
|
885
|
+
#if (TRANS)
|
|
886
|
+
interior{ I_Glass}
|
|
887
|
+
#end
|
|
888
|
+
}
|
|
889
|
+
|
|
890
|
+
//Metals
|
|
891
|
+
#declare Color_Metal = rgbf <0.94,0.93,0.90,MetalFilter>;
|
|
892
|
+
|
|
893
|
+
#declare Color_Te = rgbf <0.6,0.6,0.6,MetalFilter>;
|
|
894
|
+
#declare Atom_Te = object {
|
|
895
|
+
|
|
896
|
+
atom
|
|
897
|
+
scale Radius_Te
|
|
898
|
+
texture {
|
|
899
|
+
|
|
900
|
+
pigment {color Color_Te}
|
|
901
|
+
finish {MetalFinish}
|
|
902
|
+
|
|
903
|
+
}
|
|
904
|
+
#if (TRANS)
|
|
905
|
+
interior{ I_Glass}
|
|
906
|
+
#end
|
|
907
|
+
}
|
|
908
|
+
|
|
909
|
+
#declare Color_Li = Color_Metal;
|
|
910
|
+
#declare Atom_Li = object {
|
|
911
|
+
|
|
912
|
+
atom
|
|
913
|
+
scale Radius_Li
|
|
914
|
+
texture {
|
|
915
|
+
|
|
916
|
+
pigment {color Color_Li}
|
|
917
|
+
finish {MetalFinish}
|
|
918
|
+
|
|
919
|
+
}
|
|
920
|
+
#if (TRANS)
|
|
921
|
+
interior{ I_Glass}
|
|
922
|
+
#end
|
|
923
|
+
}
|
|
924
|
+
|
|
925
|
+
#declare Color_Na = Color_Metal;
|
|
926
|
+
#declare Atom_Na = object {
|
|
927
|
+
|
|
928
|
+
atom
|
|
929
|
+
scale Radius_Na
|
|
930
|
+
texture {
|
|
931
|
+
|
|
932
|
+
pigment {color Color_Na}
|
|
933
|
+
finish {MetalFinish}
|
|
934
|
+
|
|
935
|
+
}
|
|
936
|
+
#if (TRANS)
|
|
937
|
+
interior{ I_Glass}
|
|
938
|
+
#end
|
|
939
|
+
}
|
|
940
|
+
|
|
941
|
+
#declare Color_K = Color_Metal;
|
|
942
|
+
#declare Atom_K = object {
|
|
943
|
+
|
|
944
|
+
atom
|
|
945
|
+
scale Radius_K
|
|
946
|
+
texture {
|
|
947
|
+
|
|
948
|
+
pigment {color Color_K}
|
|
949
|
+
finish {MetalFinish}
|
|
950
|
+
|
|
951
|
+
}
|
|
952
|
+
#if (TRANS)
|
|
953
|
+
interior{ I_Glass}
|
|
954
|
+
#end
|
|
955
|
+
}
|
|
956
|
+
|
|
957
|
+
#declare Color_Ca = Color_Metal;
|
|
958
|
+
#declare Atom_Ca = object {
|
|
959
|
+
|
|
960
|
+
atom
|
|
961
|
+
scale Radius_Ca
|
|
962
|
+
texture {
|
|
963
|
+
|
|
964
|
+
pigment {color Color_Ca}
|
|
965
|
+
finish {MetalFinish}
|
|
966
|
+
|
|
967
|
+
}
|
|
968
|
+
#if (TRANS)
|
|
969
|
+
interior{ I_Glass}
|
|
970
|
+
#end
|
|
971
|
+
}
|
|
972
|
+
|
|
973
|
+
#declare Color_Al = Color_Metal;
|
|
974
|
+
#declare Atom_Al = object {
|
|
975
|
+
|
|
976
|
+
atom
|
|
977
|
+
scale Radius_Al
|
|
978
|
+
texture {
|
|
979
|
+
|
|
980
|
+
pigment {color Color_Al}
|
|
981
|
+
finish {MetalFinish}
|
|
982
|
+
|
|
983
|
+
}
|
|
984
|
+
#if (TRANS)
|
|
985
|
+
interior{ I_Glass}
|
|
986
|
+
#end
|
|
987
|
+
}
|
|
988
|
+
|
|
989
|
+
#declare Color_Sn = Color_Metal;
|
|
990
|
+
#declare Atom_Sn = object {
|
|
991
|
+
|
|
992
|
+
atom
|
|
993
|
+
scale Radius_Sn
|
|
994
|
+
texture {
|
|
995
|
+
|
|
996
|
+
pigment {color Color_Sn}
|
|
997
|
+
finish {MetalFinish}
|
|
998
|
+
|
|
999
|
+
}
|
|
1000
|
+
#if (TRANS)
|
|
1001
|
+
interior{ I_Glass}
|
|
1002
|
+
#end
|
|
1003
|
+
}
|
|
1004
|
+
|
|
1005
|
+
#declare Color_Pb = Color_Metal;
|
|
1006
|
+
#declare Atom_Pb = object {
|
|
1007
|
+
|
|
1008
|
+
atom
|
|
1009
|
+
scale Radius_Pb
|
|
1010
|
+
texture {
|
|
1011
|
+
|
|
1012
|
+
pigment {color Color_Pb}
|
|
1013
|
+
finish {MetalFinish}
|
|
1014
|
+
|
|
1015
|
+
}
|
|
1016
|
+
#if (TRANS)
|
|
1017
|
+
interior{ I_Glass}
|
|
1018
|
+
#end
|
|
1019
|
+
}
|
|
1020
|
+
|
|
1021
|
+
//TransMetals
|
|
1022
|
+
#declare Color_TransMetal = rgbf <0.94,0.93,0.90,TransMetalFilter>;
|
|
1023
|
+
|
|
1024
|
+
#declare Color_W = Color_TransMetal;
|
|
1025
|
+
#declare Atom_W = object {
|
|
1026
|
+
|
|
1027
|
+
atom
|
|
1028
|
+
scale Radius_W
|
|
1029
|
+
texture {
|
|
1030
|
+
|
|
1031
|
+
pigment {color Color_W}
|
|
1032
|
+
finish {TransMetalFinish}
|
|
1033
|
+
|
|
1034
|
+
}
|
|
1035
|
+
#if (TRANS)
|
|
1036
|
+
interior{ I_Glass}
|
|
1037
|
+
#end
|
|
1038
|
+
}
|
|
1039
|
+
|
|
1040
|
+
#declare Color_Pd = Color_TransMetal;
|
|
1041
|
+
#declare Atom_Pd = object {
|
|
1042
|
+
|
|
1043
|
+
atom
|
|
1044
|
+
scale Radius_Pd
|
|
1045
|
+
texture {
|
|
1046
|
+
|
|
1047
|
+
pigment {color Color_Pd}
|
|
1048
|
+
finish {TransMetalFinish}
|
|
1049
|
+
|
|
1050
|
+
}
|
|
1051
|
+
#if (TRANS)
|
|
1052
|
+
interior{ I_Glass}
|
|
1053
|
+
#end
|
|
1054
|
+
}
|
|
1055
|
+
|
|
1056
|
+
#declare Color_Ni = Color_TransMetal;
|
|
1057
|
+
#declare Atom_Ni = object {
|
|
1058
|
+
|
|
1059
|
+
atom
|
|
1060
|
+
scale Radius_Ni
|
|
1061
|
+
texture {
|
|
1062
|
+
|
|
1063
|
+
pigment {color Color_Ni}
|
|
1064
|
+
finish {TransMetalFinish}
|
|
1065
|
+
|
|
1066
|
+
}
|
|
1067
|
+
#if (TRANS)
|
|
1068
|
+
interior{ I_Glass}
|
|
1069
|
+
#end
|
|
1070
|
+
}
|
|
1071
|
+
|
|
1072
|
+
#declare Color_Cu = rgbf <0.50,0.25,0.15,TransMetalFilter>;
|
|
1073
|
+
#declare Atom_Cu = object {
|
|
1074
|
+
|
|
1075
|
+
atom
|
|
1076
|
+
scale Radius_Cu
|
|
1077
|
+
|
|
1078
|
+
texture {
|
|
1079
|
+
|
|
1080
|
+
pigment {color Color_Cu}
|
|
1081
|
+
finish {TransMetalFinish}
|
|
1082
|
+
|
|
1083
|
+
}
|
|
1084
|
+
#if (TRANS)
|
|
1085
|
+
interior{ I_Glass}
|
|
1086
|
+
#end
|
|
1087
|
+
}
|
|
1088
|
+
|
|
1089
|
+
#declare Color_Mn = Color_TransMetal;
|
|
1090
|
+
#declare Atom_Mn = object {
|
|
1091
|
+
|
|
1092
|
+
atom
|
|
1093
|
+
scale Radius_Mn
|
|
1094
|
+
texture {
|
|
1095
|
+
|
|
1096
|
+
pigment {color Color_Mn}
|
|
1097
|
+
finish {TransMetalFinish}
|
|
1098
|
+
|
|
1099
|
+
}
|
|
1100
|
+
#if (TRANS)
|
|
1101
|
+
interior{ I_Glass}
|
|
1102
|
+
#end
|
|
1103
|
+
}
|
|
1104
|
+
|
|
1105
|
+
#declare Color_Fe = Color_TransMetal;
|
|
1106
|
+
#declare Atom_Fe = object {
|
|
1107
|
+
|
|
1108
|
+
atom
|
|
1109
|
+
scale Radius_Fe
|
|
1110
|
+
|
|
1111
|
+
texture {
|
|
1112
|
+
|
|
1113
|
+
pigment {color Color_Fe}
|
|
1114
|
+
finish {TransMetalFinish}
|
|
1115
|
+
|
|
1116
|
+
}
|
|
1117
|
+
#if (TRANS)
|
|
1118
|
+
interior{ I_Glass}
|
|
1119
|
+
#end
|
|
1120
|
+
}
|
|
1121
|
+
|
|
1122
|
+
|
|
1123
|
+
#declare Color_V = Color_TransMetal;
|
|
1124
|
+
#declare Atom_V = object {
|
|
1125
|
+
|
|
1126
|
+
atom
|
|
1127
|
+
scale Radius_V
|
|
1128
|
+
texture {
|
|
1129
|
+
|
|
1130
|
+
pigment {color Color_V}
|
|
1131
|
+
finish {TransMetalFinish}
|
|
1132
|
+
|
|
1133
|
+
}
|
|
1134
|
+
#if (TRANS)
|
|
1135
|
+
interior{ I_Glass}
|
|
1136
|
+
#end
|
|
1137
|
+
}
|
|
1138
|
+
|
|
1139
|
+
#declare Atom_V2 = object {
|
|
1140
|
+
|
|
1141
|
+
atom
|
|
1142
|
+
scale Radius_V2
|
|
1143
|
+
texture {
|
|
1144
|
+
|
|
1145
|
+
pigment {color Color_V}
|
|
1146
|
+
finish {TransMetalFinish}
|
|
1147
|
+
|
|
1148
|
+
}
|
|
1149
|
+
#if (TRANS)
|
|
1150
|
+
interior{ I_Glass}
|
|
1151
|
+
#end
|
|
1152
|
+
}
|
|
1153
|
+
|
|
1154
|
+
#declare Atom_V3 = object {
|
|
1155
|
+
|
|
1156
|
+
atom
|
|
1157
|
+
scale Radius_V3
|
|
1158
|
+
texture {
|
|
1159
|
+
|
|
1160
|
+
pigment {color Color_V}
|
|
1161
|
+
finish {TransMetalFinish}
|
|
1162
|
+
|
|
1163
|
+
}
|
|
1164
|
+
#if (TRANS)
|
|
1165
|
+
interior{ I_Glass}
|
|
1166
|
+
#end
|
|
1167
|
+
}
|
|
1168
|
+
|
|
1169
|
+
#declare Atom_V4 = object {
|
|
1170
|
+
|
|
1171
|
+
atom
|
|
1172
|
+
scale Radius_V4
|
|
1173
|
+
texture {
|
|
1174
|
+
|
|
1175
|
+
pigment {color Color_V}
|
|
1176
|
+
finish {TransMetalFinish}
|
|
1177
|
+
|
|
1178
|
+
}
|
|
1179
|
+
#if (TRANS)
|
|
1180
|
+
interior{ I_Glass}
|
|
1181
|
+
#end
|
|
1182
|
+
}
|
|
1183
|
+
|
|
1184
|
+
#declare Atom_V5 = object {
|
|
1185
|
+
|
|
1186
|
+
atom
|
|
1187
|
+
scale Radius_V5
|
|
1188
|
+
texture {
|
|
1189
|
+
|
|
1190
|
+
pigment {color Color_V}
|
|
1191
|
+
finish {TransMetalFinish}
|
|
1192
|
+
|
|
1193
|
+
}
|
|
1194
|
+
#if (TRANS)
|
|
1195
|
+
interior{ I_Glass}
|
|
1196
|
+
#end
|
|
1197
|
+
}
|
|
1198
|
+
|
|
1199
|
+
|
|
1200
|
+
#declare Color_Zn = Color_TransMetal;
|
|
1201
|
+
#declare Atom_Zn = object {
|
|
1202
|
+
|
|
1203
|
+
atom
|
|
1204
|
+
scale Radius_Zn
|
|
1205
|
+
texture {
|
|
1206
|
+
|
|
1207
|
+
pigment {color Color_Zn}
|
|
1208
|
+
finish {TransMetalFinish}
|
|
1209
|
+
|
|
1210
|
+
}
|
|
1211
|
+
#if (TRANS)
|
|
1212
|
+
interior{ I_Glass}
|
|
1213
|
+
#end
|
|
1214
|
+
}
|
|
1215
|
+
|
|
1216
|
+
#declare Atom_Zn2 = object {
|
|
1217
|
+
|
|
1218
|
+
atom
|
|
1219
|
+
scale Radius_Zn2
|
|
1220
|
+
texture {
|
|
1221
|
+
|
|
1222
|
+
pigment {color Color_Zn}
|
|
1223
|
+
finish {TransMetalFinish}
|
|
1224
|
+
|
|
1225
|
+
}
|
|
1226
|
+
#if (TRANS)
|
|
1227
|
+
interior{ I_Glass}
|
|
1228
|
+
#end
|
|
1229
|
+
}
|