Contains public data members for Vatom class/module. More...

#include </builddir/build/BUILD/apbs-3.0.0-build/apbs-3.0.0/src/generic/vatom.h>

Data Fields
double	position [3]
double	radius
double	charge
double	partID
double	epsilon
int	id
char	resName [VMAX_RECLEN]
char	atomName [VMAX_RECLEN]

Detailed Description

Contains public data members for Vatom class/module.

Author: Nathan Baker, David Gohara, Mike Schneiders

Definition at line 84 of file vatom.h.

Field Documentation

◆ atomName

char atomName[VMAX_RECLEN]

Atom name from PDB/PDR file

Definition at line 98 of file vatom.h.

◆ charge

double charge

Atomic charge

Definition at line 88 of file vatom.h.

◆ epsilon

double epsilon

Epsilon value for WCA calculations

Definition at line 91 of file vatom.h.

◆ id

int id

Atomic ID; this should be a unique non-negative integer assigned based on the index of the atom in a Valist atom array

Definition at line 93 of file vatom.h.

◆ partID

double partID

Partition value for assigning atoms to particular processors and/or partitions

Definition at line 89 of file vatom.h.

◆ position

double position[3]

Atomic position

Definition at line 86 of file vatom.h.

◆ radius

double radius

Atomic radius

Definition at line 87 of file vatom.h.

◆ resName

char resName[VMAX_RECLEN]

Residue name from PDB/PQR file

Definition at line 97 of file vatom.h.

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

src/generic/vatom.h

Data Fields