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 120 of file structures.h.

Member Data Documentation

angle

Real lphost::angle

Definition at line 128 of file structures.h.

Referenced by ComputeLonepairsCUDA::updateAtoms().

atom1

int32 lphost::atom1

First index is to the LP.

Definition at line 122 of file structures.h.

Referenced by ComputeLonepairsCUDA::updateAtoms().

atom2

int32 lphost::atom2

Definition at line 123 of file structures.h.

Referenced by ComputeLonepairsCUDA::updateAtoms().

atom3

int32 lphost::atom3

Definition at line 124 of file structures.h.

Referenced by ComputeLonepairsCUDA::updateAtoms().

atom4

int32 lphost::atom4

Definition at line 125 of file structures.h.

Referenced by ComputeLonepairsCUDA::updateAtoms().

dihedral

Real lphost::dihedral

Definition at line 129 of file structures.h.

Referenced by ComputeLonepairsCUDA::updateAtoms().

distance

Real lphost::distance

Definition at line 127 of file structures.h.

Referenced by ComputeLonepairsCUDA::updateAtoms().

numhosts

int32 lphost::numhosts

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

Definition at line 126 of file structures.h.

Referenced by ComputeLonepairsCUDA::updateAtoms().

---

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

• structures.h