APBS  1.4.1
sVatom Struct Reference

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

#include </builddir/build/BUILD/apbs/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

char atomName[VMAX_RECLEN]

Atom name from PDB/PDR file

Definition at line 98 of file vatom.h.

double charge

Atomic charge

Definition at line 88 of file vatom.h.

double epsilon

Epsilon value for WCA calculations

Definition at line 91 of file vatom.h.

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.

double partID

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

Definition at line 89 of file vatom.h.

double position[3]

Atomic position

Definition at line 86 of file vatom.h.

double radius

Atomic radius

Definition at line 87 of file vatom.h.

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: