Scine::Swoose  2.1.0
This is the SCINE module Swoose.
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AminoAcidDataForTests.h
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1 
8 #ifndef SWOOSE_AMINOACIDDATAFORTESTS_H
9 #define SWOOSE_AMINOACIDDATAFORTESTS_H
10 
11 #include <algorithm>
12 #include <map>
13 #include <stdexcept>
14 #include <string>
15 
16 namespace Scine {
17 namespace Swoose {
18 
19 namespace AminoAcidDataForTests {
20 
21 std::string ALA = "HETATM 1 N ALA 0 -0.966 0.493 1.500 0.00 0.00 N \n"
22  "HETATM 2 CA ALA 0 0.257 0.418 0.692 0.00 0.00 C \n"
23  "HETATM 3 C ALA 0 -0.094 0.017 -0.716 0.00 0.00 C \n"
24  "HETATM 4 O ALA 0 -1.056 -0.682 -0.923 0.00 0.00 O \n"
25  "HETATM 5 CB ALA 0 1.204 -0.620 1.296 0.00 0.00 C \n"
26  "HETATM 6 OXT ALA 0 0.661 0.439 -1.742 0.00 0.00 O \n"
27  "END ";
28 std::string ARG = "HETATM 1 N ARG 0 -0.469 1.110 -0.993 0.00 0.00 N \n"
29  "HETATM 2 CA ARG 0 0.004 2.294 -1.708 0.00 0.00 C \n"
30  "HETATM 3 C ARG 0 -0.907 2.521 -2.901 0.00 0.00 C \n"
31  "HETATM 4 O ARG 0 -1.827 1.789 -3.242 0.00 0.00 O \n"
32  "HETATM 5 CB ARG 0 1.475 2.150 -2.127 0.00 0.00 C \n"
33  "HETATM 6 CG ARG 0 1.745 1.017 -3.130 0.00 0.00 C \n"
34  "HETATM 7 CD ARG 0 3.210 0.954 -3.557 0.00 0.00 C \n"
35  "HETATM 8 NE ARG 0 4.071 0.726 -2.421 0.00 0.00 N \n"
36  "HETATM 9 CZ ARG 0 5.469 0.624 -2.528 0.00 0.00 C \n"
37  "HETATM 10 NH1 ARG 0 6.259 0.404 -1.405 0.00 0.00 N \n"
38  "HETATM 11 NH2 ARG 0 6.078 0.744 -3.773 0.00 0.00 N1+ \n"
39  "HETATM 12 OXT ARG 0 -0.588 3.659 -3.574 0.00 0.00 O \n"
40  "END ";
41 std::string ASN = "HETATM 1 N ASN 0 -0.293 1.686 0.094 0.00 0.00 N\n"
42  "HETATM 2 CA ASN 0 -0.448 0.292 -0.340 0.00 0.00 C \n"
43  "HETATM 3 C ASN 0 -1.846 -0.179 -0.031 0.00 0.00 C \n"
44  "HETATM 4 O ASN 0 -2.510 0.402 0.794 0.00 0.00 O \n"
45  "HETATM 5 CB ASN 0 0.562 -0.588 0.401 0.00 0.00 C \n"
46  "HETATM 6 CG ASN 0 1.960 -0.197 -0.002 0.00 0.00 C \n"
47  "HETATM 7 OD1 ASN 0 2.132 0.697 -0.804 0.00 0.00 O \n"
48  "HETATM 8 ND2 ASN 0 3.019 -0.841 0.527 0.00 0.00 N \n"
49  "HETATM 9 OXT ASN 0 -2.353 -1.243 -0.673 0.00 0.00 O \n"
50  "END";
51 std::string ASP = "HETATM 1 N ASP 0 -0.317 1.688 0.066 0.00 0.00 N \n"
52  "HETATM 2 CA ASP 0 -0.470 0.286 -0.344 0.00 0.00 C \n"
53  "HETATM 3 C ASP 0 -1.868 -0.180 -0.029 0.00 0.00 C \n"
54  "HETATM 4 O ASP 0 -2.534 0.415 0.786 0.00 0.00 O \n"
55  "HETATM 5 CB ASP 0 0.539 -0.580 0.413 0.00 0.00 C \n"
56  "HETATM 6 CG ASP 0 1.938 -0.195 0.004 0.00 0.00 C \n"
57  "HETATM 7 OD1 ASP 0 2.109 0.681 -0.810 0.00 0.00 O \n"
58  "HETATM 8 OD2 ASP 0 2.992 -0.826 0.543 0.00 0.00 O \n"
59  "HETATM 9 OXT ASP 0 -2.374 -1.256 -0.652 0.00 0.00 O \n"
60  "END ";
61 
62 std::string CYS = "HETATM 1 N CYS 0 1.585 0.483 -0.081 0.00 0.00 N \n"
63  "HETATM 2 CA CYS 0 0.141 0.450 0.186 0.00 0.00 C \n"
64  "HETATM 3 C CYS 0 -0.095 0.006 1.606 0.00 0.00 C \n"
65  "HETATM 4 O CYS 0 0.685 -0.742 2.143 0.00 0.00 O \n"
66  "HETATM 5 CB CYS 0 -0.533 -0.530 -0.774 0.00 0.00 C \n"
67  "HETATM 6 SG CYS 0 -0.247 0.004 -2.484 0.00 0.00 S \n"
68  "HETATM 7 OXT CYS 0 -1.174 0.443 2.275 0.00 0.00 O \n"
69  "END ";
70 
71 std::string GLN = "HETATM 1 N GLN 0 1.858 -0.148 1.125 0.00 0.00 N \n"
72  "HETATM 2 CA GLN 0 0.517 0.451 1.112 0.00 0.00 C \n"
73  "HETATM 3 C GLN 0 -0.236 0.022 2.344 0.00 0.00 C \n"
74  "HETATM 4 O GLN 0 -0.005 -1.049 2.851 0.00 0.00 O \n"
75  "HETATM 5 CB GLN 0 -0.236 -0.013 -0.135 0.00 0.00 C \n"
76  "HETATM 6 CG GLN 0 0.529 0.421 -1.385 0.00 0.00 C \n"
77  "HETATM 7 CD GLN 0 -0.213 -0.036 -2.614 0.00 0.00 C \n"
78  "HETATM 8 OE1 GLN 0 -1.252 -0.650 -2.500 0.00 0.00 O \n"
79  "HETATM 9 NE2 GLN 0 0.277 0.236 -3.839 0.00 0.00 N \n"
80  "HETATM 10 OXT GLN 0 -1.165 0.831 2.878 0.00 0.00 O \n"
81  "END ";
82 
83 std::string GLU = "HETATM 1 N GLU 0 1.199 1.867 -0.117 0.00 0.00 N \n"
84  "HETATM 2 CA GLU 0 1.138 0.515 0.453 0.00 0.00 C \n"
85  "HETATM 3 C GLU 0 2.364 -0.260 0.041 0.00 0.00 C \n"
86  "HETATM 4 O GLU 0 3.010 0.096 -0.916 0.00 0.00 O \n"
87  "HETATM 5 CB GLU 0 -0.113 -0.200 -0.062 0.00 0.00 C \n"
88  "HETATM 6 CG GLU 0 -1.360 0.517 0.461 0.00 0.00 C \n"
89  "HETATM 7 CD GLU 0 -2.593 -0.187 -0.046 0.00 0.00 C \n"
90  "HETATM 8 OE1 GLU 0 -2.485 -1.161 -0.753 0.00 0.00 O \n"
91  "HETATM 9 OE2 GLU 0 -3.811 0.269 0.287 0.00 0.00 O \n"
92  "HETATM 10 OXT GLU 0 2.737 -1.345 0.737 0.00 0.00 O \n"
93  "END ";
94 
95 std::string GLY = "HETATM 1 N GLY 0 1.931 0.090 -0.034 0.00 0.00 N \n"
96  "HETATM 2 CA GLY 0 0.761 -0.799 -0.008 0.00 0.00 C \n"
97  "HETATM 3 C GLY 0 -0.498 0.029 -0.005 0.00 0.00 C \n"
98  "HETATM 4 O GLY 0 -0.429 1.235 -0.023 0.00 0.00 O \n"
99  "HETATM 5 OXT GLY 0 -1.697 -0.574 0.018 0.00 0.00 O \n"
100  "END ";
101 
102 std::string HIS = "HETATM 1 N HIS 0 -0.040 -1.210 0.053 0.00 0.00 N \n"
103  "HETATM 2 CA HIS 0 1.172 -1.709 0.652 0.00 0.00 C \n"
104  "HETATM 3 C HIS 0 1.083 -3.207 0.905 0.00 0.00 C \n"
105  "HETATM 4 O HIS 0 0.040 -3.770 1.222 0.00 0.00 O \n"
106  "HETATM 5 CB HIS 0 1.484 -0.975 1.962 0.00 0.00 C \n"
107  "HETATM 6 CG HIS 0 2.940 -1.060 2.353 0.00 0.00 C \n"
108  "HETATM 7 ND1 HIS 0 3.380 -2.075 3.129 0.00 0.00 N1+ \n"
109  "HETATM 8 CD2 HIS 0 3.960 -0.251 2.046 0.00 0.00 C \n"
110  "HETATM 9 CE1 HIS 0 4.693 -1.908 3.317 0.00 0.00 C \n"
111  "HETATM 10 NE2 HIS 0 5.058 -0.801 2.662 0.00 0.00 N \n"
112  "HETATM 11 OXT HIS 0 2.247 -3.882 0.744 0.00 0.00 O \n"
113  "END ";
114 
115 std::string ILE = "HETATM 1 N ILE 0 -1.944 0.335 -0.343 0.00 0.00 N \n"
116  "HETATM 2 CA ILE 0 -0.487 0.519 -0.369 0.00 0.00 C \n"
117  "HETATM 3 C ILE 0 0.066 -0.032 -1.657 0.00 0.00 C \n"
118  "HETATM 4 O ILE 0 -0.484 -0.958 -2.203 0.00 0.00 O \n"
119  "HETATM 5 CB ILE 0 0.140 -0.219 0.814 0.00 0.00 C \n"
120  "HETATM 6 CG1 ILE 0 -0.421 0.341 2.122 0.00 0.00 C \n"
121  "HETATM 7 CG2 ILE 0 1.658 -0.027 0.788 0.00 0.00 C \n"
122  "HETATM 8 CD1 ILE 0 0.206 -0.397 3.305 0.00 0.00 C \n"
123  "HETATM 9 OXT ILE 0 1.171 0.504 -2.197 0.00 0.00 O \n"
124  "END ";
125 
126 std::string LEU = "HETATM 1 N LEU 0 -1.661 0.627 -0.406 0.00 0.00 N \n"
127  "HETATM 2 CA LEU 0 -0.205 0.441 -0.467 0.00 0.00 C \n"
128  "HETATM 3 C LEU 0 0.180 -0.055 -1.836 0.00 0.00 C \n"
129  "HETATM 4 O LEU 0 -0.591 -0.731 -2.474 0.00 0.00 O \n"
130  "HETATM 5 CB LEU 0 0.221 -0.583 0.585 0.00 0.00 C \n"
131  "HETATM 6 CG LEU 0 -0.170 -0.079 1.976 0.00 0.00 C \n"
132  "HETATM 7 CD1 LEU 0 0.256 -1.104 3.029 0.00 0.00 C \n"
133  "HETATM 8 CD2 LEU 0 0.526 1.254 2.250 0.00 0.00 C \n"
134  "HETATM 9 OXT LEU 0 1.382 0.254 -2.348 0.00 0.00 O \n"
135  "END ";
136 
137 std::string LYS = "HETATM 1 N LYS 0 1.422 1.796 0.198 0.00 0.00 N \n"
138  "HETATM 2 CA LYS 0 1.394 0.355 0.484 0.00 0.00 C \n"
139  "HETATM 3 C LYS 0 2.657 -0.284 -0.032 0.00 0.00 C \n"
140  "HETATM 4 O LYS 0 3.316 0.275 -0.876 0.00 0.00 O \n"
141  "HETATM 5 CB LYS 0 0.184 -0.278 -0.206 0.00 0.00 C \n"
142  "HETATM 6 CG LYS 0 -1.102 0.282 0.407 0.00 0.00 C \n"
143  "HETATM 7 CD LYS 0 -2.313 -0.351 -0.283 0.00 0.00 C \n"
144  "HETATM 8 CE LYS 0 -3.598 0.208 0.329 0.00 0.00 C \n"
145  "HETATM 9 NZ LYS 0 -4.761 -0.400 -0.332 0.00 0.00 N1+ \n"
146  "HETATM 10 OXT LYS 0 3.050 -1.476 0.446 0.00 0.00 O \n"
147  "END ";
148 
149 std::string MET = "HETATM 1 N MET 0 -1.816 0.142 -1.166 0.00 0.00 N \n"
150  "HETATM 2 CA MET 0 -0.392 0.499 -1.214 0.00 0.00 C \n"
151  "HETATM 3 C MET 0 0.206 0.002 -2.504 0.00 0.00 C \n"
152  "HETATM 4 O MET 0 -0.236 -0.989 -3.033 0.00 0.00 O \n"
153  "HETATM 5 CB MET 0 0.334 -0.145 -0.032 0.00 0.00 C \n"
154  "HETATM 6 CG MET 0 -0.273 0.359 1.277 0.00 0.00 C \n"
155  "HETATM 7 SD MET 0 0.589 -0.405 2.678 0.00 0.00 S \n"
156  "HETATM 8 CE MET 0 -0.314 0.353 4.056 0.00 0.00 C \n"
157  "HETATM 9 OXT MET 0 1.232 0.661 -3.066 0.00 0.00 O \n"
158  "END ";
159 
160 std::string PHE = "HETATM 1 N PHE 0 1.317 0.962 1.014 0.00 0.00 N \n"
161  "HETATM 2 CA PHE 0 -0.020 0.426 1.300 0.00 0.00 C \n"
162  "HETATM 3 C PHE 0 -0.109 0.047 2.756 0.00 0.00 C \n"
163  "HETATM 4 O PHE 0 0.879 -0.317 3.346 0.00 0.00 O \n"
164  "HETATM 5 CB PHE 0 -0.270 -0.809 0.434 0.00 0.00 C \n"
165  "HETATM 6 CG PHE 0 -0.181 -0.430 -1.020 0.00 0.00 C \n"
166  "HETATM 7 CD1 PHE 0 1.031 -0.498 -1.680 0.00 0.00 C \n"
167  "HETATM 8 CD2 PHE 0 -1.314 -0.018 -1.698 0.00 0.00 C \n"
168  "HETATM 9 CE1 PHE 0 1.112 -0.150 -3.015 0.00 0.00 C \n"
169  "HETATM 10 CE2 PHE 0 -1.231 0.333 -3.032 0.00 0.00 C \n"
170  "HETATM 11 CZ PHE 0 -0.018 0.265 -3.691 0.00 0.00 C \n"
171  "HETATM 12 OXT PHE 0 -1.286 0.113 3.396 0.00 0.00 O \n"
172  "END ";
173 
174 std::string PRO = "HETATM 1 N PRO 0 -0.816 1.108 0.254 0.00 0.00 N \n"
175  "HETATM 2 CA PRO 0 0.001 -0.107 0.509 0.00 0.00 C \n"
176  "HETATM 3 C PRO 0 1.408 0.091 0.005 0.00 0.00 C \n"
177  "HETATM 4 O PRO 0 1.650 0.980 -0.777 0.00 0.00 O \n"
178  "HETATM 5 CB PRO 0 -0.703 -1.227 -0.286 0.00 0.00 C \n"
179  "HETATM 6 CG PRO 0 -2.163 -0.753 -0.439 0.00 0.00 C \n"
180  "HETATM 7 CD PRO 0 -2.218 0.614 0.276 0.00 0.00 C \n"
181  "HETATM 8 OXT PRO 0 2.391 -0.721 0.424 0.00 0.00 O \n"
182  "END ";
183 
184 std::string SER = "HETATM 1 N SER 0 1.525 0.493 -0.608 0.00 0.00 N \n"
185  "HETATM 2 CA SER 0 0.100 0.469 -0.252 0.00 0.00 C \n"
186  "HETATM 3 C SER 0 -0.053 0.004 1.173 0.00 0.00 C \n"
187  "HETATM 4 O SER 0 0.751 -0.760 1.649 0.00 0.00 O \n"
188  "HETATM 5 CB SER 0 -0.642 -0.489 -1.184 0.00 0.00 C \n"
189  "HETATM 6 OG SER 0 -0.496 -0.049 -2.535 0.00 0.00 O \n"
190  "HETATM 7 OXT SER 0 -1.084 0.440 1.913 0.00 0.00 O \n"
191  "END ";
192 
193 std::string THR = "HETATM 1 N THR 0 1.543 -0.702 0.430 0.00 0.00 N \n"
194  "HETATM 2 CA THR 0 0.122 -0.706 0.056 0.00 0.00 C \n"
195  "HETATM 3 C THR 0 -0.038 -0.090 -1.309 0.00 0.00 C \n"
196  "HETATM 4 O THR 0 0.732 0.761 -1.683 0.00 0.00 O \n"
197  "HETATM 5 CB THR 0 -0.675 0.104 1.079 0.00 0.00 C \n"
198  "HETATM 6 OG1 THR 0 -0.193 1.448 1.103 0.00 0.00 O \n"
199  "HETATM 7 CG2 THR 0 -0.511 -0.521 2.466 0.00 0.00 C \n"
200  "HETATM 8 OXT THR 0 -1.039 -0.488 -2.110 0.00 0.00 O \n"
201  "END ";
202 
203 std::string TRP = "HETATM 1 N TRP 0 1.278 1.121 2.059 0.00 0.00 N \n"
204  "HETATM 2 CA TRP 0 -0.008 0.417 1.970 0.00 0.00 C \n"
205  "HETATM 3 C TRP 0 -0.490 0.076 3.357 0.00 0.00 C \n"
206  "HETATM 4 O TRP 0 0.308 -0.130 4.240 0.00 0.00 O \n"
207  "HETATM 5 CB TRP 0 0.168 -0.868 1.161 0.00 0.00 C \n"
208  "HETATM 6 CG TRP 0 0.650 -0.526 -0.225 0.00 0.00 C \n"
209  "HETATM 7 CD1 TRP 0 1.928 -0.418 -0.622 0.00 0.00 C \n"
210  "HETATM 8 CD2 TRP 0 -0.186 -0.256 -1.396 0.00 0.00 C \n"
211  "HETATM 9 NE1 TRP 0 1.978 -0.095 -1.951 0.00 0.00 N \n"
212  "HETATM 10 CE2 TRP 0 0.701 0.014 -2.454 0.00 0.00 C \n"
213  "HETATM 11 CE3 TRP 0 -1.564 -0.210 -1.615 0.00 0.00 C \n"
214  "HETATM 12 CZ2 TRP 0 0.190 0.314 -3.712 0.00 0.00 C \n"
215  "HETATM 13 CZ3 TRP 0 -2.044 0.086 -2.859 0.00 0.00 C \n"
216  "HETATM 14 CH2 TRP 0 -1.173 0.348 -3.907 0.00 0.00 C \n"
217  "HETATM 15 OXT TRP 0 -1.806 0.001 3.610 0.00 0.00 O \n"
218  "END ";
219 
220 std::string TYR = "HETATM 1 N TYR 0 1.320 0.952 1.428 0.00 0.00 N \n"
221  "HETATM 2 CA TYR 0 -0.018 0.429 1.734 0.00 0.00 C \n"
222  "HETATM 3 C TYR 0 -0.103 0.094 3.201 0.00 0.00 C \n"
223  "HETATM 4 O TYR 0 0.886 -0.254 3.799 0.00 0.00 O \n"
224  "HETATM 5 CB TYR 0 -0.274 -0.831 0.907 0.00 0.00 C \n"
225  "HETATM 6 CG TYR 0 -0.189 -0.496 -0.559 0.00 0.00 C \n"
226  "HETATM 7 CD1 TYR 0 1.022 -0.589 -1.219 0.00 0.00 C \n"
227  "HETATM 8 CD2 TYR 0 -1.324 -0.102 -1.244 0.00 0.00 C \n"
228  "HETATM 9 CE1 TYR 0 1.103 -0.282 -2.563 0.00 0.00 C \n"
229  "HETATM 10 CE2 TYR 0 -1.247 0.210 -2.587 0.00 0.00 C \n"
230  "HETATM 11 CZ TYR 0 -0.032 0.118 -3.252 0.00 0.00 C \n"
231  "HETATM 12 OH TYR 0 0.044 0.420 -4.574 0.00 0.00 O \n"
232  "HETATM 13 OXT TYR 0 -1.279 0.184 3.842 0.00 0.00 O \n"
233  "END ";
234 
235 std::string VAL = "HETATM 1 N VAL 0 1.564 -0.642 0.454 0.00 0.00 N \n"
236  "HETATM 2 CA VAL 0 0.145 -0.698 0.079 0.00 0.00 C \n"
237  "HETATM 3 C VAL 0 -0.037 -0.093 -1.288 0.00 0.00 C \n"
238  "HETATM 4 O VAL 0 0.703 0.784 -1.664 0.00 0.00 O \n"
239  "HETATM 5 CB VAL 0 -0.682 0.086 1.098 0.00 0.00 C \n"
240  "HETATM 6 CG1 VAL 0 -0.497 -0.528 2.487 0.00 0.00 C \n"
241  "HETATM 7 CG2 VAL 0 -0.218 1.543 1.119 0.00 0.00 C \n"
242  "HETATM 8 OXT VAL 0 -1.022 -0.529 -2.089 0.00 0.00 O \n"
243  "END ";
244 
245 inline std::pair<std::string, int> getAminoAcid(const std::string& residueName) {
246  if (residueName == "ALA")
247  return std::make_pair(ALA, 13);
248  else if (residueName == "ARG")
249  return std::make_pair(ARG, 27);
250  else if (residueName == "ASN")
251  return std::make_pair(ASN, 17);
252  else if (residueName == "ASP")
253  return std::make_pair(ASP, 16);
254  else if (residueName == "CYS")
255  return std::make_pair(CYS, 14);
256  else if (residueName == "GLN")
257  return std::make_pair(GLN, 20);
258  else if (residueName == "GLU")
259  return std::make_pair(GLU, 19);
260  else if (residueName == "GLY")
261  return std::make_pair(GLY, 10);
262  else if (residueName == "HIS")
263  return std::make_pair(HIS, 20);
264  else if (residueName == "ILE")
265  return std::make_pair(ILE, 22);
266  else if (residueName == "LEU")
267  return std::make_pair(LEU, 22);
268  else if (residueName == "LYS")
269  return std::make_pair(LYS, 24);
270  else if (residueName == "MET")
271  return std::make_pair(MET, 20);
272  else if (residueName == "PHE")
273  return std::make_pair(PHE, 23);
274  else if (residueName == "PRO")
275  return std::make_pair(PRO, 17);
276  else if (residueName == "SER")
277  return std::make_pair(SER, 14);
278  else if (residueName == "THR")
279  return std::make_pair(THR, 17);
280  else if (residueName == "TRP")
281  return std::make_pair(TRP, 27);
282  else if (residueName == "TYR")
283  return std::make_pair(TYR, 24);
284  else if (residueName == "VAL")
285  return std::make_pair(VAL, 19);
286  else
287  throw std::runtime_error("Unsupported Amino Acid");
288 }
289 
290 } // namespace AminoAcidDataForTests
291 } // namespace Swoose
292 } // namespace Scine
293 
294 #endif // SWOOSE_REFERENCEDATAFORTESTS_H