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 Molecule::prepare_qm(), and qmSolvData().

Definition at line 49 of file MoleculeQM.C.

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

Definition at line 51 of file MoleculeQM.C.

Referenced by qmSolvData().

Definition at line 49 of file MoleculeQM.C.

Referenced by qmSolvData().

Definition at line 48 of file MoleculeQM.C.

Referenced by qmSolvData().

Definition at line 49 of file MoleculeQM.C.

Referenced by qmSolvData().


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

Generated on 11 Nov 2019 for NAMD by  doxygen 1.6.1