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Data Fields
OAD_V3000 Struct Reference

Structure describing v. 1.05 extended input supporting V3000; polymers. More...

#include <inpdef.h>

+ Collaboration diagram for OAD_V3000:

Data Fields

int n_non_star_atoms
 
int n_star_atoms
 
int * atom_index_orig
 
int * atom_index_fin
 
int n_sgroups
 
int n_3d_constraints
 
int n_collections
 
int n_non_haptic_bonds
 
int n_haptic_bonds
 
int ** lists_haptic_bonds
 
int n_steabs
 
int ** lists_steabs
 
int n_sterel
 
int ** lists_sterel
 
int n_sterac
 
int ** lists_sterac
 

Detailed Description

Structure describing v. 1.05 extended input supporting V3000; polymers.

Parameters
n_non_star_atomsNumber of non-star atoms
n_star_atomsNumber of star atoms
atom_index_origindex as supplied for atoms
atom_index_fin= index or -1 for star atom
n_sgroupscurrently, we do not use this.
n_3d_constraintscurrently, we do not use this.
n_collectionsnumber of collections
n_non_haptic_bondsnumber of non-haptic bonds
n_haptic_bondsnumber of haptic bonds
lists_haptic_bondshaptic_bonds[i] is pointer to int* which contains: bond_type, non-star atom number, nendpts, then endpts themselves
n_steabsnumber of enhanced stereo absolute configurations
lists_steabssteabs[k][0] - not used steabs[k][1] - number of members in collection steabs[k][2..] - member atom numbers
n_sterelnumber of enhanced stereo relative configurations
lists_sterelsterel[k][0] - n from "STERELn" tag sterel[k][1] - number of members in collection sterel[k][2..] - member atom numbers
n_steracnumber of enhanced stereo racemic configurations
lists_steracsterac[k][0] - n from "STERACn" tag sterac[k][1] - number of members in collection

Field Documentation

◆ atom_index_fin

int* OAD_V3000::atom_index_fin

◆ atom_index_orig

int* OAD_V3000::atom_index_orig

◆ lists_haptic_bonds

int** OAD_V3000::lists_haptic_bonds

◆ lists_steabs

int** OAD_V3000::lists_steabs

◆ lists_sterac

int** OAD_V3000::lists_sterac

◆ lists_sterel

int** OAD_V3000::lists_sterel

◆ n_3d_constraints

int OAD_V3000::n_3d_constraints

◆ n_collections

int OAD_V3000::n_collections

◆ n_haptic_bonds

int OAD_V3000::n_haptic_bonds

◆ n_non_haptic_bonds

int OAD_V3000::n_non_haptic_bonds

◆ n_non_star_atoms

int OAD_V3000::n_non_star_atoms

◆ n_sgroups

int OAD_V3000::n_sgroups

◆ n_star_atoms

int OAD_V3000::n_star_atoms

◆ n_steabs

int OAD_V3000::n_steabs

◆ n_sterac

int OAD_V3000::n_sterac

◆ n_sterel

int OAD_V3000::n_sterel
The documentation for this struct was generated from the following file: