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Chemical Data Processing Library C++ API - Version 1.1.1
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29 #ifndef CDPL_FORCEFIELD_UFFATOMTYPE_HPP
30 #define CDPL_FORCEFIELD_UFFATOMTYPE_HPP
49 const unsigned int NONE = 0;
51 const unsigned int H = 1;
56 const unsigned int H_b = 2;
60 const unsigned int Li = 4;
64 const unsigned int B_3 = 6;
66 const unsigned int B_2 = 7;
68 const unsigned int C_3 = 8;
70 const unsigned int C_R = 9;
72 const unsigned int C_2 = 10;
74 const unsigned int C_1 = 11;
76 const unsigned int N_3 = 12;
78 const unsigned int N_R = 13;
80 const unsigned int N_2 = 14;
82 const unsigned int N_1 = 15;
84 const unsigned int O_3 = 16;
91 const unsigned int O_R = 18;
93 const unsigned int O_2 = 19;
95 const unsigned int O_1 = 20;
97 const unsigned int F = 21;
101 const unsigned int Na = 23;
121 const unsigned int S_R = 33;
123 const unsigned int S_2 = 34;
125 const unsigned int Cl = 35;
129 const unsigned int K = 37;
165 const unsigned int Br = 55;
169 const unsigned int Rb = 57;
203 const unsigned int I = 74;
207 const unsigned int Cs = 76;
273 const unsigned int At = 109;
277 const unsigned int Fr = 111;
316 #endif // CDPL_FORCEFIELD_UFFATOMTYPE_HPP
const unsigned int S_3_4
Definition: UFFAtomType.hpp:117
const unsigned int W_3_6
Definition: UFFAtomType.hpp:249
const unsigned int Fr
Definition: UFFAtomType.hpp:277
const unsigned int K
Definition: UFFAtomType.hpp:129
const unsigned int Tm_6_3
Definition: UFFAtomType.hpp:235
const unsigned int W_6_6
Definition: UFFAtomType.hpp:245
const unsigned int P_3_5
Definition: UFFAtomType.hpp:111
const unsigned int S_3_6
Definition: UFFAtomType.hpp:119
const unsigned int Tb_6_3
Definition: UFFAtomType.hpp:227
const unsigned int V_3_5
Definition: UFFAtomType.hpp:139
const unsigned int As_3_3
Definition: UFFAtomType.hpp:161
const unsigned int Co_6_3
Definition: UFFAtomType.hpp:149
const unsigned int MAX_TYPE
Definition: UFFAtomType.hpp:311
const unsigned int Mo_3_6
Definition: UFFAtomType.hpp:181
const unsigned int Ac_6_3
Definition: UFFAtomType.hpp:281
const unsigned int Er_6_3
Definition: UFFAtomType.hpp:233
const unsigned int Eu_6_3
Definition: UFFAtomType.hpp:223
const unsigned int O_3
Definition: UFFAtomType.hpp:84
const unsigned int Li
Definition: UFFAtomType.hpp:60
const unsigned int Yb_6_3
Definition: UFFAtomType.hpp:237
const unsigned int B_3
Definition: UFFAtomType.hpp:64
const unsigned int Ir_6_3
Definition: UFFAtomType.hpp:257
const unsigned int Pu_6_4
Definition: UFFAtomType.hpp:291
const unsigned int Mg_3_2
Definition: UFFAtomType.hpp:103
const unsigned int Ce_6_3
Definition: UFFAtomType.hpp:213
const unsigned int Xe_4_4
Definition: UFFAtomType.hpp:205
const unsigned int Pd_4_2
Definition: UFFAtomType.hpp:189
const unsigned int Md_6_3
Definition: UFFAtomType.hpp:305
const unsigned int O_1
Definition: UFFAtomType.hpp:95
const unsigned int Te_3_2
Definition: UFFAtomType.hpp:201
const unsigned int Es_6_3
Definition: UFFAtomType.hpp:301
const unsigned int Ba_6_2
Definition: UFFAtomType.hpp:209
const unsigned int W_3_4
Definition: UFFAtomType.hpp:247
const unsigned int F
Definition: UFFAtomType.hpp:97
const unsigned int Ag_1_1
Definition: UFFAtomType.hpp:191
const unsigned int Ga_3_3
Definition: UFFAtomType.hpp:157
const unsigned int Am_6_4
Definition: UFFAtomType.hpp:293
const unsigned int N_3
Definition: UFFAtomType.hpp:76
const unsigned int Ge_3
Definition: UFFAtomType.hpp:159
const unsigned int Cr_6_3
Definition: UFFAtomType.hpp:141
const unsigned int Au_4_3
Definition: UFFAtomType.hpp:261
const unsigned int NONE
Atom with no matching UFF atom type.
Definition: UFFAtomType.hpp:49
const unsigned int Os_6_6
Definition: UFFAtomType.hpp:255
const unsigned int La_3_3
Definition: UFFAtomType.hpp:211
const unsigned int Ca_6_2
Definition: UFFAtomType.hpp:131
const unsigned int Cm_6_3
Definition: UFFAtomType.hpp:295
const unsigned int S_R
Definition: UFFAtomType.hpp:121
const unsigned int C_2
Definition: UFFAtomType.hpp:72
const unsigned int Mn_6_2
Definition: UFFAtomType.hpp:143
const unsigned int Nd_6_3
Definition: UFFAtomType.hpp:217
const unsigned int No_6_3
Definition: UFFAtomType.hpp:307
const unsigned int U_6_4
Definition: UFFAtomType.hpp:287
const unsigned int Pt_4_2
Definition: UFFAtomType.hpp:259
const unsigned int Lr_6_3
Definition: UFFAtomType.hpp:309
const unsigned int H
Definition: UFFAtomType.hpp:51
const unsigned int I
Definition: UFFAtomType.hpp:203
const unsigned int Cl
Definition: UFFAtomType.hpp:125
const unsigned int Si_3
Definition: UFFAtomType.hpp:107
const unsigned int O_2
Definition: UFFAtomType.hpp:93
const unsigned int Re_6_5
Definition: UFFAtomType.hpp:251
const unsigned int Re_3_7
Definition: UFFAtomType.hpp:253
const unsigned int Na
Definition: UFFAtomType.hpp:101
const unsigned int N_1
Definition: UFFAtomType.hpp:82
const unsigned int Sn_3
Definition: UFFAtomType.hpp:197
const unsigned int Sc_3_3
Definition: UFFAtomType.hpp:133
const unsigned int Th_6_4
Definition: UFFAtomType.hpp:283
const unsigned int Po_3_2
Definition: UFFAtomType.hpp:271
const unsigned int N_2
Definition: UFFAtomType.hpp:80
const unsigned int Lu_6_3
Definition: UFFAtomType.hpp:239
const unsigned int In_3_3
Definition: UFFAtomType.hpp:195
const unsigned int Rb
Definition: UFFAtomType.hpp:169
const unsigned int Fe_3_2
Definition: UFFAtomType.hpp:145
const unsigned int Ni_4_2
Definition: UFFAtomType.hpp:151
const unsigned int S_3_2
Definition: UFFAtomType.hpp:115
const unsigned int Cu_3_1
Definition: UFFAtomType.hpp:153
const unsigned int Mo_6_6
Definition: UFFAtomType.hpp:179
const unsigned int Cd_3_2
Definition: UFFAtomType.hpp:193
const unsigned int Se_3_2
Definition: UFFAtomType.hpp:163
const unsigned int Ta_3_5
Definition: UFFAtomType.hpp:243
const unsigned int Rh_6_3
Definition: UFFAtomType.hpp:187
const unsigned int Ne_4_4
Definition: UFFAtomType.hpp:99
const unsigned int P_3_q
Definition: UFFAtomType.hpp:113
const unsigned int Dy_6_3
Definition: UFFAtomType.hpp:229
const unsigned int O_3_z
Oxygen in a zeolite framework.
Definition: UFFAtomType.hpp:89
const unsigned int Sb_3_3
Definition: UFFAtomType.hpp:199
const unsigned int Ru_6_2
Definition: UFFAtomType.hpp:185
const unsigned int Sr_6_2
Definition: UFFAtomType.hpp:171
The namespace of the Chemical Data Processing Library.
const unsigned int Rn_4_4
Definition: UFFAtomType.hpp:275
const unsigned int Fe_6_2
Definition: UFFAtomType.hpp:147
const unsigned int N_R
Definition: UFFAtomType.hpp:78
const unsigned int Al_3
Definition: UFFAtomType.hpp:105
const unsigned int C_R
Definition: UFFAtomType.hpp:70
const unsigned int S_2
Definition: UFFAtomType.hpp:123
const unsigned int Ar_4_4
Definition: UFFAtomType.hpp:127
const unsigned int P_3_3
Definition: UFFAtomType.hpp:109
const unsigned int C_1
Definition: UFFAtomType.hpp:74
const unsigned int Ho_6_3
Definition: UFFAtomType.hpp:231
const unsigned int Nb_3_5
Definition: UFFAtomType.hpp:177
const unsigned int Be_3_2
Definition: UFFAtomType.hpp:62
const unsigned int C_3
Definition: UFFAtomType.hpp:68
const unsigned int Pm_6_3
Definition: UFFAtomType.hpp:219
const unsigned int Fm_6_3
Definition: UFFAtomType.hpp:303
const unsigned int Y_3_3
Definition: UFFAtomType.hpp:173
const unsigned int Zr_3_4
Definition: UFFAtomType.hpp:175
const unsigned int Ti_6_4
Definition: UFFAtomType.hpp:137
const unsigned int Kr_4_4
Definition: UFFAtomType.hpp:167
const unsigned int Zn_3_2
Definition: UFFAtomType.hpp:155
const unsigned int Ra_6_2
Definition: UFFAtomType.hpp:279
const unsigned int Tc_6_5
Definition: UFFAtomType.hpp:183
const unsigned int He_4_4
Definition: UFFAtomType.hpp:58
const unsigned int Br
Definition: UFFAtomType.hpp:165
const unsigned int Sm_6_3
Definition: UFFAtomType.hpp:221
const unsigned int H_b
Hydrogen bridging between two boron atoms.
Definition: UFFAtomType.hpp:56
const unsigned int Gd_6_3
Definition: UFFAtomType.hpp:225
const unsigned int Tl_3_3
Definition: UFFAtomType.hpp:265
const unsigned int Pb_3
Definition: UFFAtomType.hpp:267
const unsigned int Bk_6_3
Definition: UFFAtomType.hpp:297
const unsigned int Ti_3_4
Definition: UFFAtomType.hpp:135
const unsigned int Pa_6_4
Definition: UFFAtomType.hpp:285
const unsigned int Bi_3_3
Definition: UFFAtomType.hpp:269
const unsigned int Np_6_4
Definition: UFFAtomType.hpp:289
const unsigned int Cf_6_3
Definition: UFFAtomType.hpp:299
const unsigned int At
Definition: UFFAtomType.hpp:273
const unsigned int Pr_6_3
Definition: UFFAtomType.hpp:215
const unsigned int O_R
Definition: UFFAtomType.hpp:91
const unsigned int Hf_3_4
Definition: UFFAtomType.hpp:241
const unsigned int Cs
Definition: UFFAtomType.hpp:207
const unsigned int Hg_1_2
Definition: UFFAtomType.hpp:263
const unsigned int B_2
Definition: UFFAtomType.hpp:66