Provides constants for the specification of Universal Force Field (UFF) atom types.
More...
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const unsigned int | NONE = 0 |
| Atom with no matching UFF atom type. More...
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const unsigned int | H = 1 |
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const unsigned int | H_b = 2 |
| Hydrogen bridging between two boron atoms. More...
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const unsigned int | He_4_4 = 3 |
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const unsigned int | Li = 4 |
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const unsigned int | Be_3_2 = 5 |
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const unsigned int | B_3 = 6 |
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const unsigned int | B_2 = 7 |
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const unsigned int | C_3 = 8 |
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const unsigned int | C_R = 9 |
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const unsigned int | C_2 = 10 |
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const unsigned int | C_1 = 11 |
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const unsigned int | N_3 = 12 |
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const unsigned int | N_R = 13 |
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const unsigned int | N_2 = 14 |
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const unsigned int | N_1 = 15 |
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const unsigned int | O_3 = 16 |
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const unsigned int | O_3_z = 17 |
| Oxygen in a zeolite framework. More...
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const unsigned int | O_R = 18 |
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const unsigned int | O_2 = 19 |
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const unsigned int | O_1 = 20 |
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const unsigned int | F = 21 |
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const unsigned int | Ne_4_4 = 22 |
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const unsigned int | Na = 23 |
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const unsigned int | Mg_3_2 = 24 |
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const unsigned int | Al_3 = 25 |
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const unsigned int | Si_3 = 26 |
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const unsigned int | P_3_3 = 27 |
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const unsigned int | P_3_5 = 28 |
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const unsigned int | P_3_q = 29 |
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const unsigned int | S_3_2 = 30 |
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const unsigned int | S_3_4 = 31 |
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const unsigned int | S_3_6 = 32 |
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const unsigned int | S_R = 33 |
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const unsigned int | S_2 = 34 |
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const unsigned int | Cl = 35 |
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const unsigned int | Ar_4_4 = 36 |
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const unsigned int | K = 37 |
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const unsigned int | Ca_6_2 = 38 |
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const unsigned int | Sc_3_3 = 39 |
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const unsigned int | Ti_3_4 = 40 |
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const unsigned int | Ti_6_4 = 41 |
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const unsigned int | V_3_5 = 42 |
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const unsigned int | Cr_6_3 = 43 |
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const unsigned int | Mn_6_2 = 44 |
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const unsigned int | Fe_3_2 = 45 |
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const unsigned int | Fe_6_2 = 46 |
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const unsigned int | Co_6_3 = 47 |
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const unsigned int | Ni_4_2 = 48 |
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const unsigned int | Cu_3_1 = 49 |
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const unsigned int | Zn_3_2 = 50 |
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const unsigned int | Ga_3_3 = 51 |
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const unsigned int | Ge_3 = 52 |
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const unsigned int | As_3_3 = 53 |
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const unsigned int | Se_3_2 = 54 |
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const unsigned int | Br = 55 |
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const unsigned int | Kr_4_4 = 56 |
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const unsigned int | Rb = 57 |
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const unsigned int | Sr_6_2 = 58 |
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const unsigned int | Y_3_3 = 59 |
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const unsigned int | Zr_3_4 = 60 |
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const unsigned int | Nb_3_5 = 61 |
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const unsigned int | Mo_6_6 = 62 |
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const unsigned int | Mo_3_6 = 63 |
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const unsigned int | Tc_6_5 = 64 |
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const unsigned int | Ru_6_2 = 65 |
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const unsigned int | Rh_6_3 = 66 |
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const unsigned int | Pd_4_2 = 67 |
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const unsigned int | Ag_1_1 = 68 |
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const unsigned int | Cd_3_2 = 69 |
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const unsigned int | In_3_3 = 70 |
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const unsigned int | Sn_3 = 71 |
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const unsigned int | Sb_3_3 = 72 |
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const unsigned int | Te_3_2 = 73 |
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const unsigned int | I = 74 |
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const unsigned int | Xe_4_4 = 75 |
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const unsigned int | Cs = 76 |
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const unsigned int | Ba_6_2 = 77 |
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const unsigned int | La_3_3 = 78 |
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const unsigned int | Ce_6_3 = 79 |
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const unsigned int | Pr_6_3 = 80 |
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const unsigned int | Nd_6_3 = 81 |
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const unsigned int | Pm_6_3 = 82 |
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const unsigned int | Sm_6_3 = 83 |
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const unsigned int | Eu_6_3 = 84 |
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const unsigned int | Gd_6_3 = 85 |
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const unsigned int | Tb_6_3 = 86 |
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const unsigned int | Dy_6_3 = 87 |
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const unsigned int | Ho_6_3 = 88 |
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const unsigned int | Er_6_3 = 89 |
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const unsigned int | Tm_6_3 = 90 |
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const unsigned int | Yb_6_3 = 91 |
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const unsigned int | Lu_6_3 = 92 |
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const unsigned int | Hf_3_4 = 93 |
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const unsigned int | Ta_3_5 = 94 |
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const unsigned int | W_6_6 = 95 |
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const unsigned int | W_3_4 = 96 |
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const unsigned int | W_3_6 = 97 |
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const unsigned int | Re_6_5 = 98 |
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const unsigned int | Re_3_7 = 99 |
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const unsigned int | Os_6_6 = 100 |
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const unsigned int | Ir_6_3 = 101 |
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const unsigned int | Pt_4_2 = 102 |
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const unsigned int | Au_4_3 = 103 |
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const unsigned int | Hg_1_2 = 104 |
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const unsigned int | Tl_3_3 = 105 |
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const unsigned int | Pb_3 = 106 |
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const unsigned int | Bi_3_3 = 107 |
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const unsigned int | Po_3_2 = 108 |
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const unsigned int | At = 109 |
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const unsigned int | Rn_4_4 = 110 |
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const unsigned int | Fr = 111 |
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const unsigned int | Ra_6_2 = 112 |
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const unsigned int | Ac_6_3 = 113 |
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const unsigned int | Th_6_4 = 114 |
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const unsigned int | Pa_6_4 = 115 |
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const unsigned int | U_6_4 = 116 |
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const unsigned int | Np_6_4 = 117 |
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const unsigned int | Pu_6_4 = 118 |
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const unsigned int | Am_6_4 = 119 |
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const unsigned int | Cm_6_3 = 120 |
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const unsigned int | Bk_6_3 = 121 |
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const unsigned int | Cf_6_3 = 122 |
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const unsigned int | Es_6_3 = 123 |
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const unsigned int | Fm_6_3 = 124 |
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const unsigned int | Md_6_3 = 125 |
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const unsigned int | No_6_3 = 126 |
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const unsigned int | Lr_6_3 = 127 |
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const unsigned int | MAX_TYPE = Lr_6_3 |
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Provides constants for the specification of Universal Force Field (UFF) atom types.
- See also
- [UFF]
◆ NONE
const unsigned int CDPL::ForceField::UFFAtomType::NONE = 0 |
Atom with no matching UFF atom type.
const unsigned int CDPL::ForceField::UFFAtomType::H = 1 |
◆ H_b
const unsigned int CDPL::ForceField::UFFAtomType::H_b = 2 |
Hydrogen bridging between two boron atoms.
◆ He_4_4
const unsigned int CDPL::ForceField::UFFAtomType::He_4_4 = 3 |
◆ Li
const unsigned int CDPL::ForceField::UFFAtomType::Li = 4 |
◆ Be_3_2
const unsigned int CDPL::ForceField::UFFAtomType::Be_3_2 = 5 |
◆ B_3
const unsigned int CDPL::ForceField::UFFAtomType::B_3 = 6 |
◆ B_2
const unsigned int CDPL::ForceField::UFFAtomType::B_2 = 7 |
◆ C_3
const unsigned int CDPL::ForceField::UFFAtomType::C_3 = 8 |
◆ C_R
const unsigned int CDPL::ForceField::UFFAtomType::C_R = 9 |
◆ C_2
const unsigned int CDPL::ForceField::UFFAtomType::C_2 = 10 |
◆ C_1
const unsigned int CDPL::ForceField::UFFAtomType::C_1 = 11 |
◆ N_3
const unsigned int CDPL::ForceField::UFFAtomType::N_3 = 12 |
◆ N_R
const unsigned int CDPL::ForceField::UFFAtomType::N_R = 13 |
◆ N_2
const unsigned int CDPL::ForceField::UFFAtomType::N_2 = 14 |
◆ N_1
const unsigned int CDPL::ForceField::UFFAtomType::N_1 = 15 |
◆ O_3
const unsigned int CDPL::ForceField::UFFAtomType::O_3 = 16 |
◆ O_3_z
const unsigned int CDPL::ForceField::UFFAtomType::O_3_z = 17 |
Oxygen in a zeolite framework.
◆ O_R
const unsigned int CDPL::ForceField::UFFAtomType::O_R = 18 |
◆ O_2
const unsigned int CDPL::ForceField::UFFAtomType::O_2 = 19 |
◆ O_1
const unsigned int CDPL::ForceField::UFFAtomType::O_1 = 20 |
const unsigned int CDPL::ForceField::UFFAtomType::F = 21 |
◆ Ne_4_4
const unsigned int CDPL::ForceField::UFFAtomType::Ne_4_4 = 22 |
◆ Na
const unsigned int CDPL::ForceField::UFFAtomType::Na = 23 |
◆ Mg_3_2
const unsigned int CDPL::ForceField::UFFAtomType::Mg_3_2 = 24 |
◆ Al_3
const unsigned int CDPL::ForceField::UFFAtomType::Al_3 = 25 |
◆ Si_3
const unsigned int CDPL::ForceField::UFFAtomType::Si_3 = 26 |
◆ P_3_3
const unsigned int CDPL::ForceField::UFFAtomType::P_3_3 = 27 |
◆ P_3_5
const unsigned int CDPL::ForceField::UFFAtomType::P_3_5 = 28 |
◆ P_3_q
const unsigned int CDPL::ForceField::UFFAtomType::P_3_q = 29 |
◆ S_3_2
const unsigned int CDPL::ForceField::UFFAtomType::S_3_2 = 30 |
◆ S_3_4
const unsigned int CDPL::ForceField::UFFAtomType::S_3_4 = 31 |
◆ S_3_6
const unsigned int CDPL::ForceField::UFFAtomType::S_3_6 = 32 |
◆ S_R
const unsigned int CDPL::ForceField::UFFAtomType::S_R = 33 |
◆ S_2
const unsigned int CDPL::ForceField::UFFAtomType::S_2 = 34 |
◆ Cl
const unsigned int CDPL::ForceField::UFFAtomType::Cl = 35 |
◆ Ar_4_4
const unsigned int CDPL::ForceField::UFFAtomType::Ar_4_4 = 36 |
const unsigned int CDPL::ForceField::UFFAtomType::K = 37 |
◆ Ca_6_2
const unsigned int CDPL::ForceField::UFFAtomType::Ca_6_2 = 38 |
◆ Sc_3_3
const unsigned int CDPL::ForceField::UFFAtomType::Sc_3_3 = 39 |
◆ Ti_3_4
const unsigned int CDPL::ForceField::UFFAtomType::Ti_3_4 = 40 |
◆ Ti_6_4
const unsigned int CDPL::ForceField::UFFAtomType::Ti_6_4 = 41 |
◆ V_3_5
const unsigned int CDPL::ForceField::UFFAtomType::V_3_5 = 42 |
◆ Cr_6_3
const unsigned int CDPL::ForceField::UFFAtomType::Cr_6_3 = 43 |
◆ Mn_6_2
const unsigned int CDPL::ForceField::UFFAtomType::Mn_6_2 = 44 |
◆ Fe_3_2
const unsigned int CDPL::ForceField::UFFAtomType::Fe_3_2 = 45 |
◆ Fe_6_2
const unsigned int CDPL::ForceField::UFFAtomType::Fe_6_2 = 46 |
◆ Co_6_3
const unsigned int CDPL::ForceField::UFFAtomType::Co_6_3 = 47 |
◆ Ni_4_2
const unsigned int CDPL::ForceField::UFFAtomType::Ni_4_2 = 48 |
◆ Cu_3_1
const unsigned int CDPL::ForceField::UFFAtomType::Cu_3_1 = 49 |
◆ Zn_3_2
const unsigned int CDPL::ForceField::UFFAtomType::Zn_3_2 = 50 |
◆ Ga_3_3
const unsigned int CDPL::ForceField::UFFAtomType::Ga_3_3 = 51 |
◆ Ge_3
const unsigned int CDPL::ForceField::UFFAtomType::Ge_3 = 52 |
◆ As_3_3
const unsigned int CDPL::ForceField::UFFAtomType::As_3_3 = 53 |
◆ Se_3_2
const unsigned int CDPL::ForceField::UFFAtomType::Se_3_2 = 54 |
◆ Br
const unsigned int CDPL::ForceField::UFFAtomType::Br = 55 |
◆ Kr_4_4
const unsigned int CDPL::ForceField::UFFAtomType::Kr_4_4 = 56 |
◆ Rb
const unsigned int CDPL::ForceField::UFFAtomType::Rb = 57 |
◆ Sr_6_2
const unsigned int CDPL::ForceField::UFFAtomType::Sr_6_2 = 58 |
◆ Y_3_3
const unsigned int CDPL::ForceField::UFFAtomType::Y_3_3 = 59 |
◆ Zr_3_4
const unsigned int CDPL::ForceField::UFFAtomType::Zr_3_4 = 60 |
◆ Nb_3_5
const unsigned int CDPL::ForceField::UFFAtomType::Nb_3_5 = 61 |
◆ Mo_6_6
const unsigned int CDPL::ForceField::UFFAtomType::Mo_6_6 = 62 |
◆ Mo_3_6
const unsigned int CDPL::ForceField::UFFAtomType::Mo_3_6 = 63 |
◆ Tc_6_5
const unsigned int CDPL::ForceField::UFFAtomType::Tc_6_5 = 64 |
◆ Ru_6_2
const unsigned int CDPL::ForceField::UFFAtomType::Ru_6_2 = 65 |
◆ Rh_6_3
const unsigned int CDPL::ForceField::UFFAtomType::Rh_6_3 = 66 |
◆ Pd_4_2
const unsigned int CDPL::ForceField::UFFAtomType::Pd_4_2 = 67 |
◆ Ag_1_1
const unsigned int CDPL::ForceField::UFFAtomType::Ag_1_1 = 68 |
◆ Cd_3_2
const unsigned int CDPL::ForceField::UFFAtomType::Cd_3_2 = 69 |
◆ In_3_3
const unsigned int CDPL::ForceField::UFFAtomType::In_3_3 = 70 |
◆ Sn_3
const unsigned int CDPL::ForceField::UFFAtomType::Sn_3 = 71 |
◆ Sb_3_3
const unsigned int CDPL::ForceField::UFFAtomType::Sb_3_3 = 72 |
◆ Te_3_2
const unsigned int CDPL::ForceField::UFFAtomType::Te_3_2 = 73 |
const unsigned int CDPL::ForceField::UFFAtomType::I = 74 |
◆ Xe_4_4
const unsigned int CDPL::ForceField::UFFAtomType::Xe_4_4 = 75 |
◆ Cs
const unsigned int CDPL::ForceField::UFFAtomType::Cs = 76 |
◆ Ba_6_2
const unsigned int CDPL::ForceField::UFFAtomType::Ba_6_2 = 77 |
◆ La_3_3
const unsigned int CDPL::ForceField::UFFAtomType::La_3_3 = 78 |
◆ Ce_6_3
const unsigned int CDPL::ForceField::UFFAtomType::Ce_6_3 = 79 |
◆ Pr_6_3
const unsigned int CDPL::ForceField::UFFAtomType::Pr_6_3 = 80 |
◆ Nd_6_3
const unsigned int CDPL::ForceField::UFFAtomType::Nd_6_3 = 81 |
◆ Pm_6_3
const unsigned int CDPL::ForceField::UFFAtomType::Pm_6_3 = 82 |
◆ Sm_6_3
const unsigned int CDPL::ForceField::UFFAtomType::Sm_6_3 = 83 |
◆ Eu_6_3
const unsigned int CDPL::ForceField::UFFAtomType::Eu_6_3 = 84 |
◆ Gd_6_3
const unsigned int CDPL::ForceField::UFFAtomType::Gd_6_3 = 85 |
◆ Tb_6_3
const unsigned int CDPL::ForceField::UFFAtomType::Tb_6_3 = 86 |
◆ Dy_6_3
const unsigned int CDPL::ForceField::UFFAtomType::Dy_6_3 = 87 |
◆ Ho_6_3
const unsigned int CDPL::ForceField::UFFAtomType::Ho_6_3 = 88 |
◆ Er_6_3
const unsigned int CDPL::ForceField::UFFAtomType::Er_6_3 = 89 |
◆ Tm_6_3
const unsigned int CDPL::ForceField::UFFAtomType::Tm_6_3 = 90 |
◆ Yb_6_3
const unsigned int CDPL::ForceField::UFFAtomType::Yb_6_3 = 91 |
◆ Lu_6_3
const unsigned int CDPL::ForceField::UFFAtomType::Lu_6_3 = 92 |
◆ Hf_3_4
const unsigned int CDPL::ForceField::UFFAtomType::Hf_3_4 = 93 |
◆ Ta_3_5
const unsigned int CDPL::ForceField::UFFAtomType::Ta_3_5 = 94 |
◆ W_6_6
const unsigned int CDPL::ForceField::UFFAtomType::W_6_6 = 95 |
◆ W_3_4
const unsigned int CDPL::ForceField::UFFAtomType::W_3_4 = 96 |
◆ W_3_6
const unsigned int CDPL::ForceField::UFFAtomType::W_3_6 = 97 |
◆ Re_6_5
const unsigned int CDPL::ForceField::UFFAtomType::Re_6_5 = 98 |
◆ Re_3_7
const unsigned int CDPL::ForceField::UFFAtomType::Re_3_7 = 99 |
◆ Os_6_6
const unsigned int CDPL::ForceField::UFFAtomType::Os_6_6 = 100 |
◆ Ir_6_3
const unsigned int CDPL::ForceField::UFFAtomType::Ir_6_3 = 101 |
◆ Pt_4_2
const unsigned int CDPL::ForceField::UFFAtomType::Pt_4_2 = 102 |
◆ Au_4_3
const unsigned int CDPL::ForceField::UFFAtomType::Au_4_3 = 103 |
◆ Hg_1_2
const unsigned int CDPL::ForceField::UFFAtomType::Hg_1_2 = 104 |
◆ Tl_3_3
const unsigned int CDPL::ForceField::UFFAtomType::Tl_3_3 = 105 |
◆ Pb_3
const unsigned int CDPL::ForceField::UFFAtomType::Pb_3 = 106 |
◆ Bi_3_3
const unsigned int CDPL::ForceField::UFFAtomType::Bi_3_3 = 107 |
◆ Po_3_2
const unsigned int CDPL::ForceField::UFFAtomType::Po_3_2 = 108 |
◆ At
const unsigned int CDPL::ForceField::UFFAtomType::At = 109 |
◆ Rn_4_4
const unsigned int CDPL::ForceField::UFFAtomType::Rn_4_4 = 110 |
◆ Fr
const unsigned int CDPL::ForceField::UFFAtomType::Fr = 111 |
◆ Ra_6_2
const unsigned int CDPL::ForceField::UFFAtomType::Ra_6_2 = 112 |
◆ Ac_6_3
const unsigned int CDPL::ForceField::UFFAtomType::Ac_6_3 = 113 |
◆ Th_6_4
const unsigned int CDPL::ForceField::UFFAtomType::Th_6_4 = 114 |
◆ Pa_6_4
const unsigned int CDPL::ForceField::UFFAtomType::Pa_6_4 = 115 |
◆ U_6_4
const unsigned int CDPL::ForceField::UFFAtomType::U_6_4 = 116 |
◆ Np_6_4
const unsigned int CDPL::ForceField::UFFAtomType::Np_6_4 = 117 |
◆ Pu_6_4
const unsigned int CDPL::ForceField::UFFAtomType::Pu_6_4 = 118 |
◆ Am_6_4
const unsigned int CDPL::ForceField::UFFAtomType::Am_6_4 = 119 |
◆ Cm_6_3
const unsigned int CDPL::ForceField::UFFAtomType::Cm_6_3 = 120 |
◆ Bk_6_3
const unsigned int CDPL::ForceField::UFFAtomType::Bk_6_3 = 121 |
◆ Cf_6_3
const unsigned int CDPL::ForceField::UFFAtomType::Cf_6_3 = 122 |
◆ Es_6_3
const unsigned int CDPL::ForceField::UFFAtomType::Es_6_3 = 123 |
◆ Fm_6_3
const unsigned int CDPL::ForceField::UFFAtomType::Fm_6_3 = 124 |
◆ Md_6_3
const unsigned int CDPL::ForceField::UFFAtomType::Md_6_3 = 125 |
◆ No_6_3
const unsigned int CDPL::ForceField::UFFAtomType::No_6_3 = 126 |
◆ Lr_6_3
const unsigned int CDPL::ForceField::UFFAtomType::Lr_6_3 = 127 |
◆ MAX_TYPE
const unsigned int CDPL::ForceField::UFFAtomType::MAX_TYPE = Lr_6_3 |