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ActiveBfShells Class Reference

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. More...
 

Static Public Member Functions

static int getNoOfShells (int nBlocks, int(*shlBlocks)[2])
 

Private Attributes

const GridGenMolInfoggmi
 
realrShell2
 

Detailed Description

A class that is able to quickly determine the active shells that overlap with given box in space.

Constructor & Destructor Documentation

◆ ActiveBfShells()

ActiveBfShells::ActiveBfShells ( const GridGenMolInfo ggmi_)
inlineexplicit

◆ ~ActiveBfShells()

ActiveBfShells::~ActiveBfShells ( )
inline

References rShell2.

Member Function Documentation

◆ getMaxShells()

int ActiveBfShells::getMaxShells ( ) const
inline

◆ getNoOfShells()

static int ActiveBfShells::getNoOfShells ( int  nBlocks,
int(*)  shlBlocks[2] 
)
inlinestatic

◆ setForBox()

void ActiveBfShells::setForBox ( const Box b,
int *  nBlocks,
int(*)  shlBlocks[2] 
) const

the start and stop+1 indexes.

References GridGenMolInfo::getBlocks(), Box::getMaxDim(), ggmi, Box::hi, Box::lo, rShell2, and Box::size().

Referenced by Stream::saveAtomGridInBox().

Member Data Documentation

◆ ggmi

const GridGenMolInfo& ActiveBfShells::ggmi
private

◆ rShell2

real* ActiveBfShells::rShell2
private

The documentation for this class was generated from the following file: