#include <Hydrogen.h>

Public Member Functions
	HydrogenGroupID ()

	~HydrogenGroupID ()

int	operator< (const HydrogenGroupID &a) const

Public Attributes
AtomID	atomID

int	isGP

int	atomsInGroup

int	waterVal

int	GPID

int	isMP

int	MPID

int	atomsInMigrationGroup

Detailed Description

Definition at line 14 of file Hydrogen.h.

Constructor & Destructor Documentation

HydrogenGroupID::HydrogenGroupID ( )

inline

Definition at line 34 of file Hydrogen.h.

34 {};

HydrogenGroupID::~HydrogenGroupID ( )

inline

Definition at line 35 of file Hydrogen.h.

35 {};

Member Function Documentation

int HydrogenGroupID::operator< ( const HydrogenGroupID & a ) const

inline

Definition at line 37 of file Hydrogen.h.

References atomID, GPID, isGP, isMP, and MPID.

                                                     {
       int rval;
       int mp1 = ( isMP ? atomID : MPID );
       int mp2 = ( a.isMP ? a.atomID : a.MPID );
       if ( mp1 != mp2 ) {
         rval = ( mp1 < mp2 );
       } else { // same migration group, compare hydrogen groups
         int gp1 = ( isGP ? atomID : GPID );
         int gp2 = ( a.isGP ? a.atomID : a.GPID );
         if ( gp1 != gp2 ) {
           rval = ( gp1 < gp2 );
         // in the same group, check for group parent
         } else if ( a.isGP ) {  // compare to self should return 0
           rval = 0;
         } else if ( isGP ) {
           rval = 1;
         // neither is group parent, check for drude
         } else if ( a.atomID == gp1 + 1 ) {  // compare to self return 0
           rval = 0;
         } else if ( atomID == gp1 + 1 ) {
           rval = 1;
         // neither is drude
         } else {
           rval = (atomID < a.atomID);
         }
       }
       return rval;
     }