MyMolInfo Class Reference

Inheritance diagram for MyMolInfo:

GridGenMolInfo GridGenMolInfo List of all members.

Public Member Functions

 MyMolInfo ()
virtual void getAtom (int icent, int *cnt, real(*coor)[3], int *charge, int *mult) const
virtual void setShellRadii (real *shellRadii) const
virtual void getBlocks (const real *center, real cellsz, const real *rshell, int *nblcnt, int(*iblcks)[2]) const
virtual void getExps (int *maxl, int **bascnt, real(**aa)[2]) const
 MyMolInfo (int a, int b, int s)
void getAtom (int icent, int *cnt, real(*coor)[3], int *charge, int *mult) const
void setShellRadii (real *shellRadii) const
void getBlocks (const real *center, real cellsz, const real *rshell, int *nblcnt, int(*iblcks)[2]) const
void getExps (int *maxl, int **bascnt, real(**aa)[2]) const

Constructor & Destructor Documentation

MyMolInfo::MyMolInfo (  )  [inline]

MyMolInfo::MyMolInfo ( int  a,
int  b,
int  s 
) [inline]


Member Function Documentation

void MyMolInfo::getAtom ( int  icent,
int *  cnt,
real coor[3],
int *  charge,
int *  mult 
) const [inline, virtual]

Implements GridGenMolInfo.

virtual void MyMolInfo::getAtom ( int  icent,
int *  cnt,
real coor[3],
int *  charge,
int *  mult 
) const [inline, virtual]

Implements GridGenMolInfo.

void MyMolInfo::getBlocks ( const real center,
real  cellsz,
const real rshell,
int *  nblcnt,
int *  iblcks[2] 
) const [inline, virtual]

Implements GridGenMolInfo.

virtual void MyMolInfo::getBlocks ( const real center,
real  cellsz,
const real rshell,
int *  nblcnt,
int *  iblcks[2] 
) const [inline, virtual]

Implements GridGenMolInfo.

void MyMolInfo::getExps ( int *  maxl,
int **  bascnt,
real **  aa[2] 
) const [inline, virtual]

Implements GridGenMolInfo.

virtual void MyMolInfo::getExps ( int *  maxl,
int **  bascnt,
real **  aa[2] 
) const [inline, virtual]

Implements GridGenMolInfo.

void MyMolInfo::setShellRadii ( real shellRadii  )  const [inline, virtual]

Implements GridGenMolInfo.

virtual void MyMolInfo::setShellRadii ( real shellRadii  )  const [inline, virtual]

Implements GridGenMolInfo.


The documentation for this class was generated from the following files:
Generated on Mon Sep 17 14:32:57 2012 for ergo by  doxygen 1.4.7