Coverage for /builds/ase/ase/ase/data/dbh24.py: 30.77%

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1# fmt: off 

2 

3# flake8: noqa 

4""" 

5The following contains a database of 24 gas-phase reaction barrier heights for small molecules. 

6It is the DBH24 (diverse barrier heights) set of the Truhlar group, 

7with 12 forward and 12 backward barriers. 

8All geometries are from 

9Zheng, Zhao and Truhler, "J. Chem. Theo. Comput.", 3:569-582, 2007 

10while energies are from 

11Zheng, Zhao and Truhler, "J. Chem. Theo. Comput.", 5:808-821, 2009 

12""" 

13 

14from ase.atoms import Atoms 

15 

16dbh24 = ['dbh24_H', 'dbh24_N2O', 'dbh24_OH', 'dbh24_N2', 'dbh24_tst_H_N2O__OH_N2', 

17 'dbh24_HCl', 'dbh24_tst_H_ClH__HCl_H', 

18 'dbh24_CH3', 'dbh24_FCl', 'dbh24_CH3F', 'dbh24_Cl', 'dbh24_tst_CH3_FCl__CH3F_Cl', 

19 'dbh24_Cl-ion_CH3Cl', 'dbh24_tst_Cl-ion_CH3Cl', 

20 'dbh24_F-ion_CH3Cl', 'dbh24_Cl-ion_CH3F', 'dbh24_tst-Cl-ion_CH3F__F_ion_CH3Cl', 

21 'dbh24_OH-ion', 'dbh24_CH3OH', 'dbh24_F-ion', 'dbh24_tst-OH-ion_CH3F__F_ion_CH3OH', 

22 'dbh24_HN2', 'dbh24_tst_H_N2__HN2', 

23 'dbh24_C2H4', 'dbh24_CH3CH2', 'dbh24_tst_H_C2H4__CH3CH2', 

24 'dbh24_HCN', 'dbh24_HNC', 'dbh24_tst_HCN__HNC', 

25 'dbh24_CH4', 'dbh24_H2O', 'dbh24_tst_OH_CH4__CH3_H2O', 

26 'dbh24_H2', 'dbh24_O', 'dbh24_tst_H_OH__O_H2', 

27 'dbh24_H2S', 'dbh24_HS', 'dbh24_tst_H_H2S__H2_HS'] 

28 

29dbh24_reaction_list = { 

30 'dbh24_r1': { 

31 'description': 'HAT 1', 

32 'number': 1, 

33 'initial': ['dbh24_H', 'dbh24_N2O'], 

34 'final': ['dbh24_OH', 'dbh24_N2'], 

35 'tst': 'dbh24_tst_H_N2O__OH_N2'}, 

36 'dbh24_r2': { 

37 'description': 'HAT 2', 

38 'number': 2, 

39 'initial': ['dbh24_H', 'dbh24_HCl'], 

40 'final': ['dbh24_HCl', 'dbh24_H'], 

41 'tst': 'dbh24_tst_H_ClH__HCl_H'}, 

42 'dbh24_r3': { 

43 'description': 'HAT 3', 

44 'number': 3, 

45 'initial': ['dbh24_CH3', 'dbh24_FCl'], 

46 'final': ['dbh24_CH3F', 'dbh24_Cl'], 

47 'tst': 'dbh24_tst_CH3_FCl__CH3F_Cl'}, 

48 'dbh24_r4': { 

49 'description': 'NS 1', 

50 'number': 4, 

51 'initial': ['dbh24_Cl-ion_CH3Cl'], 

52 'final': ['dbh24_Cl-ion_CH3Cl'], 

53 'tst': 'dbh24_tst_Cl-ion_CH3Cl'}, 

54 'dbh24_r5': { 

55 'description': 'NS 2', 

56 'number': 5, 

57 'initial': ['dbh24_F-ion_CH3Cl'], 

58 'final': ['dbh24_Cl-ion_CH3F'], 

59 'tst': 'dbh24_tst-Cl-ion_CH3F__F_ion_CH3Cl'}, 

60 'dbh24_r6': { 

61 'description': 'NS 3', 

62 'number': 6, 

63 'initial': ['dbh24_OH-ion', 'dbh24_CH3F'], 

64 'final': ['dbh24_CH3OH', 'dbh24_F-ion'], 

65 'tst': 'dbh24_tst-OH-ion_CH3F__F_ion_CH3OH'}, 

66 'dbh24_r7': { 

67 'description': 'UA 1', 

68 'number': 7, 

69 'initial': ['dbh24_H', 'dbh24_N2'], 

70 'final': ['dbh24_HN2'], 

71 'tst': 'dbh24_tst_H_N2__HN2'}, 

72 'dbh24_r8': { 

73 'description': 'UA 2', 

74 'number': 8, 

75 'initial': ['dbh24_H', 'dbh24_C2H4'], 

76 'final': ['dbh24_CH3CH2'], 

77 'tst': 'dbh24_tst_H_C2H4__CH3CH2'}, 

78 'dbh24_r9': { 

79 'description': 'UA 3', 

80 'number': 9, 

81 'initial': ['dbh24_HCN'], 

82 'final': ['dbh24_HNC'], 

83 'tst': 'dbh24_tst_HCN__HNC'}, 

84 'dbh24_r10': { 

85 'description': 'HT 1', 

86 'number': 10, 

87 'initial': ['dbh24_OH', 'dbh24_CH4'], 

88 'final': ['dbh24_CH3', 'dbh24_H2O'], 

89 'tst': 'dbh24_tst_OH_CH4__CH3_H2O'}, 

90 'dbh24_r11': { 

91 'description': 'HT 2', 

92 'number': 11, 

93 'initial': ['dbh24_H', 'dbh24_OH'], 

94 'final': ['dbh24_O', 'dbh24_H2'], 

95 'tst': 'dbh24_tst_H_OH__O_H2'}, 

96 'dbh24_r12': { 

97 'description': 'HT 3', 

98 'number': 12, 

99 'initial': ['dbh24_H', 'dbh24_H2S'], 

100 'final': ['dbh24_H2', 'dbh24_HS'], 

101 'tst': 'dbh24_tst_H_H2S__H2_HS'} 

102} 

103 

104data = { 

105 # reaction 1 = HAT 1 

106 'dbh24_H': { 

107 'name': 'dbh24_H', 

108 'symbols': 'H', 

109 'magmoms': [1.], 

110 'charge': 0., 

111 'positions': [[0., 0., 0.]]}, 

112 'dbh24_N2O': { 

113 'name': "dbh24_N2O", 

114 'symbols': 'NNO', 

115 'magmoms': None, 

116 'charge': 0., 

117 'positions': [[0., 0., -1.195674], 

118 [0., 0., -0.075111], 

119 [0., 0., 1.111937]]}, 

120 'dbh24_OH': { 

121 'name': "dbh24_OH", 

122 'symbols': 'OH', 

123 'magmoms': [1., 0.], 

124 'charge': 0., 

125 'positions': [[0., 0., 0.106894], 

126 [0., 0., -0.855149]]}, 

127 'dbh24_N2': { 

128 'name': "dbh24_N2", 

129 'symbols': 'NN', 

130 'magmoms': None, 

131 'charge': 0., 

132 'positions': [[0., 0., 0.548555], 

133 [0., 0., -0.548555]]}, 

134 'dbh24_tst_H_N2O__OH_N2': { 

135 'name': "dbh24_tst_H_N2O__OH_N2", 

136 'Vf': 17.13, # kcal/mol 

137 'Vb': 82.47, # kcal/mol 

138 'symbols': 'HONN', 

139 'magmoms': [1., 0., 0., 0.], 

140 'charge': 0., 

141 'positions': [[-0.303286, -1.930712, 0.], 

142 [-0.861006, -0.621526, 0.], 

143 [0.000000, 0.257027, 0.], 

144 [1.027333, 0.729104, 0.]]}, 

145 # reaction 2 = HAT 2 

146 'dbh24_HCl': { 

147 'name': "dbh24_HCl", 

148 'symbols': 'HCl', 

149 'magmoms': None, 

150 'charge': 0., 

151 'positions': [[0., 0., -1.203645], 

152 [0., 0., 0.070803]]}, 

153 'dbh24_tst_H_ClH__HCl_H': { 

154 'name': "dbh24_tst_H_ClH__HCl_H", 

155 'Vf': 18.00, # kcal/mol 

156 'Vb': 18.00, # kcal/mol 

157 'symbols': 'HClH', 

158 'magmoms': [1., 0., 0.], 

159 'charge': 0., 

160 'positions': [[0., 0., 1.485800], 

161 [0., 0., 0.], 

162 [0., 0., -1.485800]]}, 

163 # reaction 3 = HAT 3 

164 'dbh24_CH3': { 

165 'name': "dbh24_CH3", 

166 'symbols': 'CHHH', 

167 'magmoms': [1., 0., 0., 0.], 

168 'charge': 0., 

169 'positions': [[0., 0., 0.], 

170 [1.077317, 0., 0.], 

171 [-0.538659, 0.932984, 0.], 

172 [-0.538659, -0.932984, 0.]]}, 

173 'dbh24_FCl': { 

174 'name': "dbh24_FCl", 

175 'symbols': 'FCl', 

176 'magmoms': None, 

177 'charge': 0., 

178 'positions': [[0., 0., -1.065985], 

179 [0., 0., 0.564345]]}, 

180 'dbh24_CH3F': { 

181 'name': "dbh24_CH3F", 

182 'symbols': 'CFHHH', 

183 'magmoms': None, 

184 'charge': 0., 

185 'positions': [[-0.632074, 0.000001, 0.000000], 

186 [0.749117, 0.000002, -0.000002], 

187 [-0.983182, -0.338489, 0.972625], 

188 [-0.983222, 1.011553, -0.193172], 

189 [-0.983203, -0.673084, -0.779437]]}, 

190 'dbh24_Cl': { 

191 'name': 'dbh24_Cl', 

192 'symbols': 'Cl', 

193 'magmoms': [1.], 

194 'charge': 0., 

195 'positions': [[0., 0., 0.]]}, 

196 'dbh24_tst_CH3_FCl__CH3F_Cl': { 

197 'name': "dbh24_tst_CH3_FCl__CH3F_Cl", 

198 'Vf': 6.75, # kcal/mol 

199 'Vb': 60.00, # kcal/mol 

200 'symbols': 'ClFCHHH', 

201 'magmoms': [0., 0., 1., 0., 0., 0.], 

202 'charge': 0., 

203 'positions': [[1.454749, -0.001237, -0.000040], 

204 [-0.323587, 0.004631, 0.000124], 

205 [-2.387418, -0.002147, -0.000073], 

206 [-2.495086, -0.855361, -0.649404], 

207 [-2.497313, -0.138673, 1.063139], 

208 [-2.501537, 0.986269, -0.413734]]}, 

209 # reaction 4 = NS 1 

210 'dbh24_Cl-ion_CH3Cl': { 

211 'name': "dbh24_Cl-ion_CH3Cl", 

212 'symbols': 'ClCHHHCl', 

213 'magmoms': None, 

214 'charge': -1., 

215 'positions': [[0.000000, 0.000000, -2.384735], 

216 [0.000000, 0.000000, -0.566331], 

217 [0.000000, 1.025066, -0.224379], 

218 [-0.887734, -0.512533, -0.224379], 

219 [0.887734, -0.512533, -0.224379], 

220 [0.000000, 0.000000, 2.624213]]}, 

221 'dbh24_tst_Cl-ion_CH3Cl': { 

222 'name': "dbh24_tst_Cl-ion_CH3Cl", 

223 'Vf': 13.41, # kcal/mol 

224 'Vb': 13.41, # kcal/mol 

225 'symbols': 'ClCHHHCl', 

226 'magmoms': None, 

227 'charge': -1., 

228 'positions': [[0.000025, 0.019526, 2.322499], 

229 [0.000513, 0.000486, -0.000089], 

230 [0.761278, -0.750733, 0.006377], 

231 [-1.030451, -0.282724, 0.002147], 

232 [0.270728, 1.034927, -0.008697], 

233 [-0.000297, -0.019784, -2.322458]]}, 

234 # reaction 5 = NS 2 

235 'dbh24_F-ion_CH3Cl': { 

236 'name': "dbh24_F-ion_CH3Cl", 

237 'symbols': 'ClCHHHF', 

238 'magmoms': None, 

239 'charge': -1., 

240 'positions': [[0.000000, 0.000000, 1.623138], 

241 [0.000000, 0.000000, -0.227358], 

242 [0.000000, 1.026321, -0.555141], 

243 [0.888820, -0.513160, -0.555141], 

244 [-0.888820, -0.513160, -0.555141], 

245 [0.000000, 0.000000, -2.729308]]}, 

246 'dbh24_Cl-ion_CH3F': { 

247 'name': "dbh24_Cl-ion_CH3F", 

248 'symbols': 'FCHHHCl', 

249 'magmoms': None, 

250 'charge': -1., 

251 'positions': [[0.000000, 0.000000, -2.648539], 

252 [0.000000, 0.000000, -1.240170], 

253 [0.000000, 1.024719, -0.886406], 

254 [-0.887432, -0.512359, -0.886406], 

255 [0.887432, -0.512359, -0.886406], 

256 [0.000000, 0.000000, 1.996299]]}, 

257 'dbh24_tst-Cl-ion_CH3F__F_ion_CH3Cl': { 

258 'name': "dbh24_tst-Cl-ion_CH3F__F_ion_CH3Cl", 

259 'Vf': 3.44, # kcal/mol 

260 'Vb': 29.42, # kcal/mol 

261 'symbols': 'FCHHHCl', 

262 'magmoms': None, 

263 'charge': -1., 

264 'positions': [[0.000000, 0.000000, -2.537929], 

265 [0.000000, 0.000000, -0.488372], 

266 [1.062087, 0.000000, -0.614972], 

267 [-0.531044, 0.919794, -0.614972], 

268 [-0.531044, -0.919794, -0.614972], 

269 [0.000000, 0.000000, 1.624501]]}, 

270 # reaction 6 = NS 3 

271 'dbh24_OH-ion': { 

272 'name': "dbh24_OH-ion", 

273 'symbols': 'OH', 

274 'magmoms': None, 

275 'charge': -1., 

276 'positions': [[0.000000, 0.000000, 0.106894], 

277 [0.000000, 0.000000, -0.855149]]}, 

278 'dbh24_CH3OH': { 

279 'name': "dbh24_CH3OH", 

280 'symbols': 'COHHHH', 

281 'magmoms': None, 

282 'charge': 0., 

283 'positions': [[-0.046423, 0.663069, 0.000000], 

284 [-0.046423, -0.755063, 0.000000], 

285 [-1.086956, 0.975938, 0.000000], 

286 [0.860592, -1.057039, 0.000000], 

287 [0.438145, 1.071594, 0.889539], 

288 [0.438145, 1.071594, -0.889539]]}, 

289 'dbh24_F-ion': { 

290 'name': "dbh24_F-ion", 

291 'symbols': 'F', 

292 'magmoms': None, 

293 'charge': -1., 

294 'positions': [[0.0, 0.0, 0.0]]}, 

295 'dbh24_tst-OH-ion_CH3F__F_ion_CH3OH': { 

296 'name': "dbh24_tst-OH-ion_CH3F__F_ion_CH3OH", 

297 'Vf': -2.44, # kcal/mol 

298 'Vb': 17.66, # kcal/mol 

299 'symbols': 'FCHHHOH', 

300 'magmoms': None, 

301 'charge': -1., 

302 'positions': [[1.850614, -0.013179, -0.000128], 

303 [0.090857, 0.010586, 0.000269], 

304 [0.040907, 1.079548, -0.011749], 

305 [0.037163, -0.528013, -0.922944], 

306 [0.037486, -0.507463, 0.935132], 

307 [-1.892801, 0.103266, -0.000118], 

308 [-2.173821, -0.815112, 0.000039]]}, 

309 # reaction 7 = UA 1 

310 'dbh24_HN2': { 

311 'name': "dbh24_HN2", 

312 'symbols': 'NNH', 

313 'magmoms': [1., 0., 0.], 

314 'charge': 0., 

315 'positions': [[-0.062442, 0.659491, 0.000000], 

316 [-0.062442, -0.518709, 0.000000], 

317 [0.874194, -0.985478, 0.000000]]}, 

318 'dbh24_tst_H_N2__HN2': { 

319 'name': "dbh24_tst_H_N2__HN2", 

320 'Vf': 14.36, # kcal/mol 

321 'Vb': 10.61, # kcal/mol 

322 'symbols': 'NNH', 

323 'magmoms': [1., 0., 0.], 

324 'charge': 0., 

325 'positions': [[0.084563, -0.642934, 0.000000], 

326 [0.084563, 0.479877, 0.000000], 

327 [-1.183883, 1.141399, 0.000000]]}, 

328 # reaction 8 = UA 2 

329 'dbh24_C2H4': { 

330 'name': "dbh24_C2H4", 

331 'symbols': 'CCHHHH', 

332 'magmoms': None, 

333 'charge': 0., 

334 'positions': [[0.000000, 0.000000, 0.665593], 

335 [0.000000, 0.000000, -0.665593], 

336 [0.000000, 0.921495, 1.231668], 

337 [0.000000, -0.921495, 1.231668], 

338 [0.000000, 0.921495, -1.231668], 

339 [0.000000, -0.921495, -1.231668]]}, 

340 'dbh24_CH3CH2': { 

341 'name': "dbh24_CH3CH2", 

342 'symbols': 'CCHHHHH', 

343 'magmoms': [1., 0., 0., 0., 0., 0., 0.], 

344 'charge': 0., 

345 'positions': [[-0.258719, -0.816829, 0.000000], 

346 [-0.250987, 0.674191, 0.000000], 

347 [0.758830, -1.225939, 0.000000], 

348 [-0.758830, -1.213866, 0.883419], 

349 [-0.758830, -1.213866, -0.883419], 

350 [-0.170021, 1.225939, -0.924320], 

351 [-0.170021, 1.225939, 0.924320]]}, 

352 'dbh24_tst_H_C2H4__CH3CH2': { 

353 'name': "dbh24_tst_H_C2H4__CH3CH2", 

354 'Vf': 1.72, # kcal/mol 

355 'Vb': 41.75, # kcal/mol 

356 'symbols': 'CCHHHHH', 

357 'magmoms': [1., 0., 0., 0., 0., 0., 0.], 

358 'charge': 0., 

359 'positions': [[-0.567877, 0.000051, -0.218958], 

360 [0.751139, -0.000036, 0.041932], 

361 [-1.493884, -0.000488, 1.531765], 

362 [-1.101691, 0.920651, -0.408626], 

363 [-1.102022, -0.920234, -0.409110], 

364 [1.299128, -0.922344, 0.173763], 

365 [1.298899, 0.922325, 0.174363]]}, 

366 # reaction 9 = UA 3 

367 'dbh24_HCN': { 

368 'name': "dbh24_HCN", 

369 'symbols': 'CNH', 

370 'magmoms': None, 

371 'charge': 0., 

372 'positions': [[0.000000, 0.000000, -0.500365], 

373 [0.000000, 0.000000, 0.652640], 

374 [0.000000, 0.000000, -1.566291]]}, 

375 'dbh24_HNC': { 

376 'name': "dbh24_HNC", 

377 'symbols': 'CNH', 

378 'magmoms': None, 

379 'charge': 0., 

380 'positions': [[0.000000, 0.000000, -0.737248], 

381 [0.000000, 0.000000, 0.432089], 

382 [0.000000, 0.000000, 1.426960]]}, 

383 'dbh24_tst_HCN__HNC': { 

384 'name': "dbh24_tst_HCN__HNC", 

385 'Vf': 48.07, # kcal/mol 

386 'Vb': 32.82, # kcal/mol 

387 'symbols': 'CNH', 

388 'magmoms': None, 

389 'charge': 0., 

390 'positions': [[0.080319, 0.620258, 0.000000], 

391 [0.080319, -0.568095, 0.000000], 

392 [-1.044148, 0.255121, 0.000000]]}, 

393 # reaction 10 = HT 1 

394 'dbh24_CH4': { 

395 'name': "dbh24_CH4", 

396 'symbols': 'CHHHH', 

397 'magmoms': None, 

398 'charge': 0., 

399 'positions': [[0.000000, 0.000000, 0.000000], 

400 [0.627837, 0.627837, 0.627837], 

401 [-0.627837, -0.627837, 0.627837], 

402 [0.627837, -0.627837, -0.627837], 

403 [-0.627837, 0.627837, -0.627837]]}, 

404 'dbh24_H2O': { 

405 'name': "dbh24_H2O", 

406 'symbols': 'OHH', 

407 'magmoms': None, 

408 'charge': 0., 

409 'positions': [[0.000000, 0.000000, 0.117145], 

410 [0.000000, 0.756709, -0.468582], 

411 [0.000000, -0.756709, -0.468582]]}, 

412 'dbh24_tst_OH_CH4__CH3_H2O': { 

413 'name': "dbh24_tst_OH_CH4__CH3_H2O", 

414 'Vf': 6.7, # kcal/mol 

415 'Vb': 19.6, # kcal/mol 

416 'symbols': 'COHHHHH', 

417 'magmoms': [0., 1., 0., 0., 0., 0., 0.], 

418 'charge': 0., 

419 'positions': [[-1.211487, 0.007968, 0.000407], 

420 [1.293965, -0.108694, 0.000133], 

421 [0.009476, -0.118020, 0.002799], 

422 [-1.525529, -0.233250, 1.010070], 

423 [-1.430665, 1.033233, -0.278082], 

424 [-1.552710, -0.710114, -0.737702], 

425 [1.416636, 0.849894, -0.000591]]}, 

426 # reaction 11 = HT 2 

427 'dbh24_O': { 

428 'name': 'dbh24_O', 

429 'symbols': 'O', 

430 'magmoms': [2.], 

431 'charge': 0., 

432 'positions': [[0., 0., 0.]]}, 

433 'dbh24_H2': { 

434 'name': "dbh24_H2", 

435 'symbols': 'HH', 

436 'magmoms': None, 

437 'charge': 0., 

438 'positions': [[0.000000, 0.000000, 0.370938], 

439 [0.000000, 0.000000, -0.370938]]}, 

440 'dbh24_tst_H_OH__O_H2': { 

441 'name': "dbh24_tst_H_OH__O_H2", 

442 'Vf': 10.7, # kcal/mol 

443 'Vb': 13.1, # kcal/mol 

444 'symbols': 'HOH', 

445 'magmoms': [1., 0., 1.], 

446 'charge': 0., 

447 'positions': [[0.000000, 0.000000, -0.860287], 

448 [0.000000, 0.000000, 0.329024], 

449 [0.000000, 0.000000, -1.771905]]}, 

450 # reaction 12 = HT 3 

451 'dbh24_H2S': { 

452 'name': "dbh24_H2S", 

453 'symbols': 'SHH', 

454 'magmoms': None, 

455 'charge': 0., 

456 'positions': [[0.000000, 0.000000, 0.102519], 

457 [0.000000, 0.966249, -0.820154], 

458 [0.000000, -0.966249, -0.820154]]}, 

459 'dbh24_HS': { 

460 'name': "dbh24_HS", 

461 'symbols': 'SH', 

462 'magmoms': [0., 1.], 

463 'charge': 0., 

464 'positions': [[0.000000, 0.000000, 0.078835], 

465 [0.000000, 0.000000, -1.261367]]}, 

466 'dbh24_tst_H_H2S__H2_HS': { 

467 'name': "dbh24_tst_H_H2S__H2_HS", 

468 'Vf': 3.6, # kcal/mol 

469 'Vb': 17.3, # kcal/mol 

470 'symbols': 'HSHH', 

471 'magmoms': [0., 1., 0., 0.], 

472 'charge': 0., 

473 'positions': [[1.262097, -0.220097, 0.000000], 

474 [0.000000, 0.223153, 0.000000], 

475 [-0.500576, -1.115445, 0.000000], 

476 [-0.761521, -2.234913, 0.000000]]}, 

477} 

478 

479 

480def create_dbh24_system(name, **kwargs): 

481 """Creates a DBH24 system. 

482 """ 

483 if name not in data: 

484 raise NotImplementedError(f'System {name} not in database.') 

485 d = data[name] 

486 if 'magmoms' not in kwargs: 

487 kwargs['magmoms'] = d['magmoms'] 

488 return Atoms(d['symbols'], d['positions'], **kwargs) 

489 

490 

491def get_dbh24_magmoms(name): 

492 """Returns the magnetic moments of DBH24 systems. 

493 """ 

494 if name not in data: 

495 raise KeyError(f'System {name} not in database.') 

496 else: 

497 return data[name]['magmoms'] 

498 

499 

500def get_dbh24_charge(name): 

501 """ Returns the total charge of DBH24 systems. 

502 """ 

503 assert name in dbh24 

504 d = data[name] 

505 return d['charge'] 

506 

507 

508def get_dbh24_Vf(name): 

509 """ Returns forward DBH24 TST barrier in kcal/mol 

510 """ 

511 assert name in dbh24 

512 d = data[name] 

513 return d['Vf'] 

514 

515 

516def get_dbh24_Vb(name): 

517 """ Returns backward DBH24 TST barrier in kcal/mol 

518 """ 

519 assert name in dbh24 

520 d = data[name] 

521 return d['Vb'] 

522 

523 

524def get_dbh24_initial_states(name): 

525 """ Returns initial DBH24 states 

526 """ 

527 assert name in dbh24_reaction_list 

528 d = dbh24_reaction_list[name] 

529 return d['initial'] 

530 

531 

532def get_dbh24_final_states(name): 

533 """ Returns final DBH24 states 

534 """ 

535 assert name in dbh24_reaction_list 

536 d = dbh24_reaction_list[name] 

537 return d['final'] 

538 

539 

540def get_dbh24_tst(name): 

541 """ Returns DBH24 TST names 

542 """ 

543 assert name in dbh24_reaction_list 

544 d = dbh24_reaction_list[name] 

545 return d['tst']