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Data Fields
tagAtom Struct Reference

#include <extr_ct.h>

+ Collaboration diagram for tagAtom:

Data Fields

char elname [ATOM_EL_LEN]
 
AT_NUMB neighbor [MAXVAL]
 
AT_NUMB init_rank
 
AT_NUMB orig_at_number
 
AT_NUMB orig_compt_at_numb
 
U_CHAR bond_type [MAXVAL]
 
U_CHAR el_number
 
S_CHAR valence
 
S_CHAR chem_bonds_valence
 
S_CHAR num_H
 
S_CHAR num_iso_H [NUM_H_ISOTOPES]
 
S_CHAR cFlags
 
S_CHAR iso_atw_diff
 
AT_ISO_SORT_KEY iso_sort_key
 
S_CHAR charge
 
S_CHAR radical
 
S_CHAR marked
 
AT_NUMB endpoint
 
AT_NUMB stereo_bond_neighbor [MAX_NUM_STEREO_BONDS]
 
AT_NUMB stereo_bond_neighbor2 [MAX_NUM_STEREO_BONDS]
 
S_CHAR stereo_bond_ord [MAX_NUM_STEREO_BONDS]
 
S_CHAR stereo_bond_ord2 [MAX_NUM_STEREO_BONDS]
 
S_CHAR stereo_bond_z_prod [MAX_NUM_STEREO_BONDS]
 
S_CHAR stereo_bond_z_prod2 [MAX_NUM_STEREO_BONDS]
 
S_CHAR stereo_bond_parity [MAX_NUM_STEREO_BONDS]
 
S_CHAR stereo_bond_parity2 [MAX_NUM_STEREO_BONDS]
 
S_CHAR parity
 
S_CHAR parity2
 
S_CHAR stereo_atom_parity
 
S_CHAR stereo_atom_parity2
 
S_CHAR final_parity
 
S_CHAR final_parity2
 
S_CHAR bAmbiguousStereo
 
S_CHAR bHasStereoOrEquToStereo
 
S_CHAR bHasStereoOrEquToStereo2
 
S_CHAR bCutVertex
 
AT_NUMB nRingSystem
 
AT_NUMB nNumAtInRingSystem
 
AT_NUMB nBlockSystem
 
S_CHAR z_dir [3]
 

Field Documentation

◆ bAmbiguousStereo

S_CHAR tagAtom::bAmbiguousStereo

◆ bCutVertex

S_CHAR tagAtom::bCutVertex

◆ bHasStereoOrEquToStereo

S_CHAR tagAtom::bHasStereoOrEquToStereo

◆ bHasStereoOrEquToStereo2

S_CHAR tagAtom::bHasStereoOrEquToStereo2

◆ bond_type

U_CHAR tagAtom::bond_type[MAXVAL]

◆ cFlags

S_CHAR tagAtom::cFlags

◆ charge

S_CHAR tagAtom::charge

◆ chem_bonds_valence

S_CHAR tagAtom::chem_bonds_valence

◆ el_number

U_CHAR tagAtom::el_number

◆ elname

char tagAtom::elname[ATOM_EL_LEN]

◆ endpoint

AT_NUMB tagAtom::endpoint

◆ final_parity

S_CHAR tagAtom::final_parity

◆ final_parity2

S_CHAR tagAtom::final_parity2

◆ init_rank

AT_NUMB tagAtom::init_rank

◆ iso_atw_diff

S_CHAR tagAtom::iso_atw_diff

◆ iso_sort_key

AT_ISO_SORT_KEY tagAtom::iso_sort_key

◆ marked

S_CHAR tagAtom::marked

◆ nBlockSystem

AT_NUMB tagAtom::nBlockSystem

◆ neighbor

AT_NUMB tagAtom::neighbor[MAXVAL]

◆ nNumAtInRingSystem

AT_NUMB tagAtom::nNumAtInRingSystem

◆ nRingSystem

AT_NUMB tagAtom::nRingSystem

◆ num_H

S_CHAR tagAtom::num_H

◆ num_iso_H

S_CHAR tagAtom::num_iso_H[NUM_H_ISOTOPES]

◆ orig_at_number

AT_NUMB tagAtom::orig_at_number

◆ orig_compt_at_numb

AT_NUMB tagAtom::orig_compt_at_numb

◆ parity

S_CHAR tagAtom::parity

◆ parity2

S_CHAR tagAtom::parity2

◆ radical

S_CHAR tagAtom::radical

◆ stereo_atom_parity

S_CHAR tagAtom::stereo_atom_parity

◆ stereo_atom_parity2

S_CHAR tagAtom::stereo_atom_parity2

◆ stereo_bond_neighbor

AT_NUMB tagAtom::stereo_bond_neighbor[MAX_NUM_STEREO_BONDS]

◆ stereo_bond_neighbor2

AT_NUMB tagAtom::stereo_bond_neighbor2[MAX_NUM_STEREO_BONDS]

◆ stereo_bond_ord

S_CHAR tagAtom::stereo_bond_ord[MAX_NUM_STEREO_BONDS]

◆ stereo_bond_ord2

S_CHAR tagAtom::stereo_bond_ord2[MAX_NUM_STEREO_BONDS]

◆ stereo_bond_parity

S_CHAR tagAtom::stereo_bond_parity[MAX_NUM_STEREO_BONDS]

◆ stereo_bond_parity2

S_CHAR tagAtom::stereo_bond_parity2[MAX_NUM_STEREO_BONDS]

◆ stereo_bond_z_prod

S_CHAR tagAtom::stereo_bond_z_prod[MAX_NUM_STEREO_BONDS]

◆ stereo_bond_z_prod2

S_CHAR tagAtom::stereo_bond_z_prod2[MAX_NUM_STEREO_BONDS]

◆ valence

S_CHAR tagAtom::valence

◆ z_dir

S_CHAR tagAtom::z_dir[3]
The documentation for this struct was generated from the following file: