qmSolvData Class Reference

List of all members.

Public Member Functions

 qmSolvData ()
 qmSolvData (int newResID, int newBegAtm, int newSize)
 qmSolvData (int newResID, int newBegAtm, int newSize, const char *newSegName, Real newQMID)
bool operator< (const qmSolvData &ref)
bool operator== (const qmSolvData &ref)

Public Attributes

char segName [5]
int resID
int begAtmID
int size
std::vector< int > atmIDs
Real qmGrpID

Detailed Description

Definition at line 46 of file MoleculeQM.C.


Constructor & Destructor Documentation

qmSolvData::qmSolvData (  )  [inline]

Definition at line 53 of file MoleculeQM.C.

00053 : resID(-1), begAtmID(-1), size(0) {}

qmSolvData::qmSolvData ( int  newResID,
int  newBegAtm,
int  newSize 
) [inline]

Definition at line 54 of file MoleculeQM.C.

References begAtmID, resID, and size.

00054                                                          {
00055         resID = newResID;
00056         begAtmID = newBegAtm;
00057         size = newSize;
00058     }

qmSolvData::qmSolvData ( int  newResID,
int  newBegAtm,
int  newSize,
const char *  newSegName,
Real  newQMID 
) [inline]

Definition at line 59 of file MoleculeQM.C.

References atmIDs, begAtmID, qmGrpID, resID, segName, and size.

00060                                                      {
00061         resID = newResID;
00062         begAtmID = newBegAtm;
00063         size = newSize;
00064         strncpy(segName, newSegName,5);
00065         atmIDs.push_back(newBegAtm) ;
00066         qmGrpID = newQMID;
00067     }


Member Function Documentation

bool qmSolvData::operator< ( const qmSolvData ref  )  [inline]

Definition at line 69 of file MoleculeQM.C.

References begAtmID.

00069 {return begAtmID < ref.begAtmID;}

bool qmSolvData::operator== ( const qmSolvData ref  )  [inline]

Definition at line 70 of file MoleculeQM.C.

References begAtmID.

00070 {return begAtmID == ref.begAtmID;}


Member Data Documentation

std::vector<int> qmSolvData::atmIDs

Definition at line 50 of file MoleculeQM.C.

Referenced by qmSolvData().

int qmSolvData::begAtmID

Definition at line 49 of file MoleculeQM.C.

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

Real qmSolvData::qmGrpID

Definition at line 51 of file MoleculeQM.C.

Referenced by qmSolvData().

int qmSolvData::resID

Definition at line 49 of file MoleculeQM.C.

Referenced by qmSolvData().

char qmSolvData::segName[5]

Definition at line 48 of file MoleculeQM.C.

Referenced by qmSolvData().

int qmSolvData::size

Definition at line 49 of file MoleculeQM.C.

Referenced by qmSolvData().


The documentation for this class was generated from the following file:
Generated on Sat Sep 23 01:17:21 2017 for NAMD by  doxygen 1.4.7