Chemical Data Processing Library C++ API - Version 1.1.1
Variables
CDPL::ForceField::UFFAtomType Namespace Reference

Provides constants for the specification of Universal Force Field (UFF) atom types. More...

Variables

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

Detailed Description

Provides constants for the specification of Universal Force Field (UFF) atom types.

See also
[UFF]

Variable Documentation

◆ NONE

const unsigned int CDPL::ForceField::UFFAtomType::NONE = 0

Atom with no matching UFF atom type.

◆ H

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

◆ F

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

◆ K

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

◆ I

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
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