Chemical Data Processing Library C++ API - Version 1.1.1
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UFFAtomType.hpp File Reference

Definition of constants in namespace CDPL::ForceField::UFFAtomType. More...

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Namespaces

 CDPL
 The namespace of the Chemical Data Processing Library.
 
 CDPL::ForceField
 Contains classes and functions related to molecular force fields.
 
 CDPL::ForceField::UFFAtomType
 Provides constants for the specification of Universal Force Field (UFF) atom types.
 

Variables

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

Detailed Description

Definition of constants in namespace CDPL::ForceField::UFFAtomType.

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