#include <grid_interface.h>
Inheritance diagram for GridGenMolInfo:
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 |
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.
GridGenMolInfo::GridGenMolInfo | ( | int | a, | |
int | b, | |||
int | s | |||
) | [inline] |
virtual GridGenMolInfo::~GridGenMolInfo | ( | ) | [inline, virtual] |
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.