HydrogenGroupID Class Reference

#include <Hydrogen.h>

List of all members.

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

Copyright (c) 1995, 1996, 1997, 1998, 1999, 2000 by The Board of Trustees of the University of Illinois. All rights reserved.

Definition at line 14 of file Hydrogen.h.


Constructor & Destructor Documentation

HydrogenGroupID::HydrogenGroupID (  )  [inline]

Definition at line 34 of file Hydrogen.h.

00034 {};

HydrogenGroupID::~HydrogenGroupID (  )  [inline]

Definition at line 35 of file Hydrogen.h.

00035 {};


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.

00037                                                     {
00038       int rval;
00039       int mp1 = ( isMP ? atomID : MPID );
00040       int mp2 = ( a.isMP ? a.atomID : a.MPID );
00041       if ( mp1 != mp2 ) {
00042         rval = ( mp1 < mp2 );
00043       } else { // same migration group, compare hydrogen groups
00044         int gp1 = ( isGP ? atomID : GPID );
00045         int gp2 = ( a.isGP ? a.atomID : a.GPID );
00046         if ( gp1 != gp2 ) {
00047           rval = ( gp1 < gp2 );
00048         // in the same group, check for group parent
00049         } else if ( a.isGP ) {  // compare to self should return 0
00050           rval = 0;
00051         } else if ( isGP ) {
00052           rval = 1;
00053         // neither is group parent, check for drude
00054         } else if ( a.atomID == gp1 + 1 ) {  // compare to self return 0
00055           rval = 0;
00056         } else if ( atomID == gp1 + 1 ) {
00057           rval = 1;
00058         // neither is drude
00059         } else {
00060           rval = (atomID < a.atomID);
00061         }
00062       }
00063       return rval;
00064     }


Member Data Documentation

AtomID HydrogenGroupID::atomID

Definition at line 16 of file Hydrogen.h.

Referenced by operator<().

int HydrogenGroupID::atomsInGroup

Definition at line 19 of file Hydrogen.h.

Referenced by outputCompressedFile().

int HydrogenGroupID::atomsInMigrationGroup

Definition at line 29 of file Hydrogen.h.

Referenced by outputCompressedFile().

int HydrogenGroupID::GPID

Definition at line 25 of file Hydrogen.h.

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

int HydrogenGroupID::isGP

Definition at line 18 of file Hydrogen.h.

Referenced by operator<().

int HydrogenGroupID::isMP

Definition at line 27 of file Hydrogen.h.

Referenced by operator<().

int HydrogenGroupID::MPID

Definition at line 28 of file Hydrogen.h.

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

int HydrogenGroupID::waterVal

Definition at line 21 of file Hydrogen.h.


The documentation for this class was generated from the following file:
Generated on Thu Nov 23 01:17:18 2017 for NAMD by  doxygen 1.4.7