ergo
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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>
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 |
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.
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.
Referenced by ErgoGridStream::ErgoGridStream().
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.
Referenced by ActiveBfShells::setForBox().
virtual void GridGenMolInfo::getExps | ( | int * | maxl, |
int ** | nucbas, | ||
real(**) | aa[2] | ||
) | const [pure virtual] |
Implemented in ErgoMolInfo, MyMolInfo, and MyMolInfo.
Referenced by RadialSchemeLMG::RadialSchemeLMG().
virtual void GridGenMolInfo::setShellRadii | ( | real * | shellRadii | ) | const [pure virtual] |
Implemented in ErgoMolInfo, MyMolInfo, and MyMolInfo.
Referenced by ActiveBfShells::ActiveBfShells().
Referenced by ErgoMolInfo::getExps(), ErgoGridStream::ErgoGridStream(), and MyMolInfo::getExps().