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.
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inline |
References charge, getAtom(), getBlocks(), getExps(), and setShellRadii().
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inlinevirtual |
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pure virtual |
Implemented in ErgoMolInfo, MyMolInfo, and MyMolInfo.
Referenced by ErgoGridStream::ErgoGridStream(), and GridGenMolInfo().
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pure virtual |
Implemented in ErgoMolInfo, MyMolInfo, and MyMolInfo.
Referenced by GridGenMolInfo(), and ActiveBfShells::setForBox().
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pure virtual |
Implemented in ErgoMolInfo, MyMolInfo, and MyMolInfo.
Referenced by GridGenMolInfo(), and RadialSchemeLMG::RadialSchemeLMG().
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pure virtual |
Implemented in ErgoMolInfo, MyMolInfo, and MyMolInfo.
Referenced by ActiveBfShells::ActiveBfShells(), and GridGenMolInfo().
int GridGenMolInfo::noOfAtoms |
Referenced by ErgoGridStream::ErgoGridStream(), MyMolInfo::getExps(), and ErgoMolInfo::getExps().
int GridGenMolInfo::noOfBasisFuncs |
int GridGenMolInfo::noOfShells |