GridGenMolInfo Class Reference

GridGenMolInfo is an abstract class providing information about the molecule so that the grid generator can fetch atom positions and charges, and shell extents. More...

#include <grid_interface.h>

Inheritance diagram for GridGenMolInfo:

ErgoMolInfo MyMolInfo MyMolInfo List of all members.

Public Member Functions

 GridGenMolInfo (int a, int b, int s)
virtual void getAtom (int icent, int *cnt, real(*coor)[3], int *charge, int *mult) const =0
virtual void setShellRadii (real *shellRadii) const =0
virtual void getBlocks (const real *center, real cellsz, const real *rshell, int *nblcnt, int(*iblcks)[2]) const =0
virtual void getExps (int *maxl, int **nucbas, real(**aa)[2]) const =0
virtual ~GridGenMolInfo ()

Public Attributes

int noOfAtoms
int noOfBasisFuncs
int noOfShells

Detailed Description

GridGenMolInfo is an abstract class providing information about the molecule so that the grid generator can fetch atom positions and charges, and shell extents.

We prefer to provide virtual functions than just store data in order to reduce storage and need no destructor. This abstract interface also allows to share the code between different programs.


Constructor & Destructor Documentation

GridGenMolInfo::GridGenMolInfo ( int  a,
int  b,
int  s 
) [inline]

virtual GridGenMolInfo::~GridGenMolInfo (  )  [inline, virtual]


Member Function Documentation

virtual void GridGenMolInfo::getAtom ( int  icent,
int *  cnt,
real coor[3],
int *  charge,
int *  mult 
) const [pure virtual]

Implemented in ErgoMolInfo, MyMolInfo, and MyMolInfo.

virtual void GridGenMolInfo::getBlocks ( const real center,
real  cellsz,
const real rshell,
int *  nblcnt,
int *  iblcks[2] 
) const [pure virtual]

Implemented in ErgoMolInfo, MyMolInfo, and MyMolInfo.

virtual void GridGenMolInfo::getExps ( int *  maxl,
int **  nucbas,
real **  aa[2] 
) const [pure virtual]

Implemented in ErgoMolInfo, MyMolInfo, and MyMolInfo.

virtual void GridGenMolInfo::setShellRadii ( real shellRadii  )  const [pure virtual]

Implemented in ErgoMolInfo, MyMolInfo, and MyMolInfo.


Member Data Documentation

int GridGenMolInfo::noOfAtoms

int GridGenMolInfo::noOfBasisFuncs

int GridGenMolInfo::noOfShells


The documentation for this class was generated from the following file:
Generated on Mon Sep 17 14:32:57 2012 for ergo by  doxygen 1.4.7