UFFAtomType.hpp File Reference

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

Go to the source code of this file.

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

Detailed Description

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