The RigidCLL library


AtomPair Class Reference

Pair of atoms identifiers. More...

#include <RigidCLL.h>

Public Member Functions

 AtomPair (AtomInfo *atom1, AtomInfo *atom2, double dst2)
 Constructor.
bool operator< (const AtomPair a) const
 Function to sort atom pairs.
bool operator== (AtomPair &a)
 Function to compare atom pairs.

Data Fields

unsigned int a1
unsigned int r1
unsigned int a2
unsigned int r2
double d2

Detailed Description

Pairs of atom identifiers returned when detecting nearby atoms.

Definition at line 101 of file RigidCLL.h.

Constructor & Destructor Documentation

AtomPair ( AtomInfo *  atom1,
AtomInfo *  atom2,
double  dst2 
)

Defines a new AtomPair.

Parameters:
atom1 The information of the first atom.
atom2 The information of the second atom.
dst2 Squared distance between the two atoms.

Definition at line 129 of file RigidCLL.cpp.

References a1, a2, d2, AtomInfo::id, r1, r2, and AtomInfo::rID.

Member Function Documentation

bool operator< ( const AtomPair  a  )  const

Function to sort the output of the interaction detection.

Parameters:
a The other atom pair.
Returns:
true if the current AtomPair is lower than 'a'

Definition at line 138 of file RigidCLL.cpp.

References a1, and a2.

bool operator== ( AtomPair &  a  ) 

Function to compare the output of the interaction detection. This is only used when comparing the output of the algorihtms.

Parameters:
a The other atom pair.
Returns:
true if the current AtomPair is the same as 'a'

Definition at line 162 of file RigidCLL.cpp.

References a1, and a2.

Field Documentation

unsigned int a1

Identifier of the first atom (as given by the caller when inserting the atom).

Definition at line 103 of file RigidCLL.h.

Referenced by AtomPair(), operator<(), operator<<(), and operator==().

unsigned int r1

Identifier for rigid group including the first atom.

Definition at line 104 of file RigidCLL.h.

Referenced by AtomPair(), and operator<<().

unsigned int a2

Identifier of the second atom (as given by the caller when inserting the atom).

Definition at line 105 of file RigidCLL.h.

Referenced by AtomPair(), operator<(), operator<<(), and operator==().

unsigned int r2

Identifier for rigid group including the second atom.

Definition at line 106 of file RigidCLL.h.

Referenced by AtomPair(), and operator<<().

double d2

Squared distance between the atoms

Definition at line 107 of file RigidCLL.h.

Referenced by AtomPair(), and operator<<().

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