atom_node Struct Reference

#include <molecules.h>

Collaboration diagram for atom_node:

List of all members.

Public Attributes
char	isorigin
ensindex	ID
int	ni
ensindex **	i
int	no
ensindex **	o
int	nOV
ensindex **	OV
int	nEC
ensindex **	EC
int	nps
ensindex *	psi
position_set *	ps
ensindex *	tref
double	tors

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Detailed Description

Definition at line 104 of file molecules.h.

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Member Data Documentation

ensindex** atom_node::EC

Definition at line 114 of file molecules.h.

ensindex** atom_node::i

ni atoms making incoming bonds -- i gives locations in aT

Definition at line 108 of file molecules.h.

Referenced by follow_molecule_atom_molbonds_for_contree(), follow_molecule_atom_nodes_from_bonds(), follow_residue_atom_nodes_from_bonds(), and set_connection_tree_molecule_atoms().

ensindex atom_node::ID

whoami? -- here, i gives location in aT (or rT etc.)

Definition at line 106 of file molecules.h.

Referenced by follow_molecule_atom_nodes_from_bonds(), follow_residue_atom_nodes_from_bonds(), set_molecule_atom_nodes_from_bonds(), and set_residue_atom_nodes_from_bonds().

char atom_node::isorigin

Y if yes, N if no

Definition at line 105 of file molecules.h.

Referenced by set_molecule_atom_nodes_from_bonds(), and set_residue_atom_nodes_from_bonds().

int atom_node::nEC

number of extra coordinates (e.g., lone pairs) defined

Definition at line 113 of file molecules.h.

int atom_node::ni

number incoming bonds

Definition at line 107 of file molecules.h.

Referenced by follow_molecule_atom_nodes_from_bonds(), follow_residue_atom_nodes_from_bonds(), and set_connection_tree_molecule_atoms().

int atom_node::no

number outgoing bonds

Definition at line 109 of file molecules.h.

Referenced by follow_molecule_atom_nodes_from_bonds(), follow_residue_atom_nodes_from_bonds(), and set_connection_tree_molecule_atoms().

int atom_node::nOV

number of open valences

Definition at line 111 of file molecules.h.

int atom_node::nps

nEC extra coordinates total number of position sets

Definition at line 115 of file molecules.h.

ensindex** atom_node::o

no atoms making outgoing bonds -- i gives locations in aT

Definition at line 110 of file molecules.h.

Referenced by follow_molecule_atom_nodes_from_bonds(), and follow_residue_atom_nodes_from_bonds().

ensindex** atom_node::OV

nOV open valences

Definition at line 112 of file molecules.h.

position_set* atom_node::ps

nps chirality ordered positions

Definition at line 117 of file molecules.h.

ensindex* atom_node::psi

nps chirality ordered indices; others point into here if defined

Definition at line 116 of file molecules.h.

double atom_node::tors

torsion to set with respect to grandparent

Definition at line 119 of file molecules.h.

ensindex* atom_node::tref

grandparent atom to set torsion -- i gives location in aT

Definition at line 118 of file molecules.h.

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

• inc/molecules.h