Public Attributes | List of all members
lphost Struct Reference

#include <structures.h>

Public Attributes

int32 atom1
 First index is to the LP. More...
int32 atom2
int32 atom3
int32 atom4
int32 numhosts
 Either 2 or 3 host atoms, depending on LP type. More...
Real distance
Real angle
Real dihedral

Detailed Description

Lonepair host record

Maintains record of LP index and supporting atom indices. Field numhosts is either 2 or 3, depending on LP type. For the case of 2 supporting atoms, index atom4 is set to repeat atom1. The lonepair parameters make geometric sense only in 3-numhosts case. For the 2-numhosts case, "distance" and "angle" both represent distances and set "dihedral" to zero.

Definition at line 118 of file structures.h.

Member Data Documentation

Real lphost::angle

Definition at line 126 of file structures.h.

int32 lphost::atom1

First index is to the LP.

Definition at line 120 of file structures.h.

int32 lphost::atom2

Definition at line 121 of file structures.h.

int32 lphost::atom3

Definition at line 122 of file structures.h.

int32 lphost::atom4

Definition at line 123 of file structures.h.

Real lphost::dihedral

Definition at line 127 of file structures.h.

Real lphost::distance

Definition at line 125 of file structures.h.

int32 lphost::numhosts

Either 2 or 3 host atoms, depending on LP type.

Definition at line 124 of file structures.h.

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