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A class that is able to quickly determine the active shells that overlap with given box in space. More...
Public Member Functions | |
ActiveBfShells (const GridGenMolInfo &ggmi_) | |
int | getMaxShells () const |
~ActiveBfShells () | |
void | setForBox (const Box &b, int *nBlocks, int(*shlBlocks)[2]) const |
the start and stop+1 indexes. | |
Static Public Member Functions | |
static int | getNoOfShells (int nBlocks, int(*shlBlocks)[2]) |
Private Attributes | |
const GridGenMolInfo & | ggmi |
real * | rShell2 |
A class that is able to quickly determine the active shells that overlap with given box in space.
ActiveBfShells::ActiveBfShells | ( | const GridGenMolInfo & | ggmi_ | ) | [inline, explicit] |
References ggmi, GridGenMolInfo::setShellRadii(), and rShell2.
ActiveBfShells::~ActiveBfShells | ( | ) | [inline] |
References rShell2.
int ActiveBfShells::getMaxShells | ( | ) | const [inline] |
References ggmi, and GridGenMolInfo::noOfShells.
Referenced by Stream::saveThread(), and Stream::saveToFile().
static int ActiveBfShells::getNoOfShells | ( | int | nBlocks, |
int(*) | shlBlocks[2] | ||
) | [inline, static] |
void ActiveBfShells::setForBox | ( | const Box & | b, |
int * | nBlocks, | ||
int(*) | shlBlocks[2] | ||
) | const |
the start and stop+1 indexes.
References Box::lo, Box::hi, Box::size(), Box::getMaxDim(), ggmi, GridGenMolInfo::getBlocks(), and rShell2.
Referenced by Stream::saveAtomGridInBox().
const GridGenMolInfo& ActiveBfShells::ggmi [private] |
Referenced by ActiveBfShells(), getMaxShells(), and setForBox().
real* ActiveBfShells::rShell2 [private] |
Referenced by ActiveBfShells(), ~ActiveBfShells(), and setForBox().