The RigidCLL library


AtomInfo Class Reference

Atom information. More...

#include <RigidCLL.h>

Public Member Functions

 AtomInfo (unsigned int identifier, unsigned int rigid, double x, double y, double z, double radius)
 Constructor.
void move (RigidTransform t)
 Moves an atom.
double distance (AtomInfo *a)
 Distance to another atom.

Data Fields

unsigned int id
unsigned int rID
double op [3]
double cp [3]
double r
unsigned int c [3]

Detailed Description

Information stored for each atom in the system.

Definition at line 44 of file RigidCLL.h.

Constructor & Destructor Documentation

AtomInfo ( unsigned int  identifier,
unsigned int  rigid,
double  x,
double  y,
double  z,
double  radius 
)

AtomInfo constructor.

Parameters:
identifier External identifier for this atom.
rigid Tbe identifier of the rigid group including this atom.
x X coordinate for the atom.
y Y coordinate for the atom.
z Z coordinate for the atom.
radius Radius for the atom.

Definition at line 78 of file RigidCLL.cpp.

References c, cp, ERROR, op, r, and rID.

Member Function Documentation

void move ( RigidTransform  t  )  [inline]

Moves an atom using the provided rigid transform.

Parameters:
t The transform to use in the motion.

Definition at line 97 of file RigidCLL.cpp.

References cp, and op.

Referenced by RigidCLL::StericClash().

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double distance ( AtomInfo *  a  ) 

Computes the distance to another atom.

Parameters:
a The other atoms.
Returns:
The distance between the two atoms.

Definition at line 104 of file RigidCLL.cpp.

References MANHATTAN_DISTANCE.

Field Documentation

unsigned int id

Atom identifier, as provided by the caller

Definition at line 46 of file RigidCLL.h.

Referenced by AtomPair::AtomPair(), RigidCLL::CLLInteractions(), and operator<<().

unsigned int rID

Identifier of the rigid including the atom.

Definition at line 47 of file RigidCLL.h.

Referenced by AtomInfo(), AtomPair::AtomPair(), RigidCLL::BruteForceInteractions(), RigidCLL::BruteForceStericClash(), RigidCLL::Interactions(), operator<<(), and RigidCLL::StericClash().

double op[3]

Coordinates for the atom original postion.

Definition at line 48 of file RigidCLL.h.

Referenced by AtomInfo(), move(), and operator<<().

double cp[3]

Coordinates for the atom current postion.

Definition at line 49 of file RigidCLL.h.

Referenced by AtomInfo(), move(), and operator<<().

double r

Atom radius

Definition at line 50 of file RigidCLL.h.

Referenced by AtomInfo(), and RigidCLL::BruteForceStericClash().

unsigned int c[3]

Indexes for the cell including the atom.

Definition at line 51 of file RigidCLL.h.

Referenced by AtomInfo(), RigidCLL::CLLInteractions(), and RigidCLL::Interactions().

The documentation for this class was generated from the following files: