GridforceGrid Class Reference

#include <GridForceGrid.h>

Inheritance diagram for GridforceGrid:

List of all members.

Public Types
enum	GridforceGridType { GridforceGridTypeUndefined = 0, GridforceGridTypeFull, GridforceGridTypeLite }
Public Member Functions
virtual void	initialize (char *potfilename, SimParameters *simParams, MGridforceParams *mgridParams)=0
virtual void	reinitialize (SimParameters *simParams, MGridforceParams *mgridParams)=0
virtual Position	get_center (void) const =0
virtual Position	get_origin (void) const =0
virtual Tensor	get_e (void) const =0
virtual Tensor	get_inv (void) const =0
virtual Vector	get_scale (void) const =0
virtual int	get_k0 (void) const =0
virtual int	get_k1 (void) const =0
virtual int	get_k2 (void) const =0
virtual int	get_total_grids (void) const =0
virtual int	get_all_gridvals (float **all_gridvals) const =0
virtual void	set_all_gridvals (float *all_gridvals, int sz)=0
Position	wrap_position (const Position &pos, const Lattice &lattice)
bool	fits_lattice (const Lattice &lattice)
int	compute_VdV (Position pos, float &V, Vector &dV) const
GridforceGridType	get_grid_type (void)
Static Public Member Functions
GridforceGrid *	new_grid (int gridnum, char *potfilename, SimParameters *simParams, MGridforceParams *mgridParams)
void	pack_grid (GridforceGrid *grid, MOStream *msg)
GridforceGrid *	unpack_grid (int gridnum, MIStream *msg)
Protected Member Functions
virtual void	pack (MOStream *msg) const =0
virtual void	unpack (MIStream *msg)=0
Position	get_corner (int idx)
Protected Attributes
GridforceGridType	type
int	mygridnum

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Member Enumeration Documentation

enum GridforceGrid::GridforceGridType

Enumeration values: GridforceGridTypeUndefined  GridforceGridTypeFull  GridforceGridTypeLite  Definition at line 56 of file GridForceGrid.h. { GridforceGridTypeUndefined = 0, GridforceGridTypeFull, GridforceGridTypeLite } GridforceGridType;

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Member Function Documentation

int GridforceGrid::compute_VdV (  Position  pos, float &  V, Vector &  dV )  const [inline]

Reimplemented in GridforceFullMainGrid, and GridforceLiteGrid. Definition at line 51 of file GridForceGrid.h. References Position. { return -1; }

bool GridforceGrid::fits_lattice (  const Lattice &  lattice  )

Definition at line 82 of file GridForceGrid.C. References DebugM, endi(), get_center(), get_corner(), Position, and wrap_position(). Referenced by ComputeGridForce::doForce(), and GridforceFullMainGrid::initialize(). { // Idea: Go through each grid corner and wrap it to the grid center; // if the position moves, then the grid is too big and we return false DebugM(4, "Checking whether grid fits periodic cell\n"); Position center = get_center(); for (int i = 0; i < 8; i++) { Position pos = get_corner(i); Position pos_wrapped = wrap_position(pos, lattice); if ((pos - pos_wrapped).length() > 1.) { DebugM(5, "(" << pos << ") != (" << pos_wrapped << ")\n" << endi); return false; } } return true; }

virtual int GridforceGrid::get_all_gridvals (  float **  all_gridvals  )  const [pure virtual]

Implemented in GridforceFullMainGrid, and GridforceLiteGrid.

virtual Position GridforceGrid::get_center (  void   )  const [pure virtual]

Implemented in GridforceFullMainGrid, and GridforceLiteGrid. Referenced by ComputeGridForce::doForce(), fits_lattice(), and wrap_position().

Position GridforceGrid::get_corner (  int  idx  )  [protected]

Definition at line 99 of file GridForceGrid.C. References DebugM, endi(), get_e(), get_k0(), get_k1(), get_k2(), get_origin(), and Position. Referenced by fits_lattice(). { // idx -> (x,y,z) (cell basis coordinates) // 0 -> (0,0,0) // 1 -> (1,0,0) // 2 -> (0,1,0) // 3 -> (1,1,0) // 4 -> (0,0,1) // 5 -> (1,0,1) // 6 -> (0,1,1) // 7 -> (1,1,1) Position pos; if (idx >= 8 || idx < 0) { // invalid index pos = Vector(); // default value of Vector() is strange enough to be a decent "undefined" value (-99999, -99999, -999999) } else if (corners[idx] != Vector()) { // use cached value if possible pos = corners[idx]; } else { // must calculate Tensor e = get_e(); pos = get_origin(); if (idx & (1 << 0)) pos += e * Vector(get_k0()-1, 0, 0); if (idx & (1 << 1)) pos += e * Vector(0, get_k1()-1, 0); if (idx & (1 << 2)) pos += e * Vector(0, 0, get_k2()-1); corners[idx] = pos; // cache for future use DebugM(4, "corner " << idx << " = " << pos << "\n" << endi); } return pos; }

virtual Tensor GridforceGrid::get_e (  void   )  const [pure virtual]

Implemented in GridforceFullMainGrid, and GridforceLiteGrid. Referenced by ComputeGridForce::doForce(), and get_corner().

GridforceGridType GridforceGrid::get_grid_type (  void   )  [inline]

Definition at line 62 of file GridForceGrid.h. Referenced by ComputeGridForce::doForce(), and pack_grid(). { return type; }

virtual Tensor GridforceGrid::get_inv (  void   )  const [pure virtual]

Implemented in GridforceFullMainGrid, and GridforceLiteGrid.

virtual int GridforceGrid::get_k0 (  void   )  const [pure virtual]

Implemented in GridforceFullMainGrid, and GridforceLiteGrid. Referenced by get_corner().

virtual int GridforceGrid::get_k1 (  void   )  const [pure virtual]

Implemented in GridforceFullMainGrid, and GridforceLiteGrid. Referenced by get_corner().

virtual int GridforceGrid::get_k2 (  void   )  const [pure virtual]

Implemented in GridforceFullMainGrid, and GridforceLiteGrid. Referenced by get_corner().

virtual Position GridforceGrid::get_origin (  void   )  const [pure virtual]

Implemented in GridforceFullMainGrid, and GridforceLiteGrid. Referenced by get_corner().

virtual Vector GridforceGrid::get_scale (  void   )  const [pure virtual]

Implemented in GridforceFullMainGrid, and GridforceLiteGrid.

virtual int GridforceGrid::get_total_grids (  void   )  const [pure virtual]

Implemented in GridforceFullMainGrid, and GridforceLiteGrid. Referenced by Molecule::build_gridforce_params(), and Molecule::receive_Molecule().

virtual void GridforceGrid::initialize (  char *  potfilename, SimParameters *  simParams, MGridforceParams *  mgridParams )  [pure virtual]

Implemented in GridforceFullMainGrid, and GridforceLiteGrid. Referenced by new_grid().

GridforceGrid * GridforceGrid::new_grid (  int  gridnum, char *  potfilename, SimParameters *  simParams, MGridforceParams *  mgridParams )  [static]

Definition at line 34 of file GridForceGrid.C. References MGridforceParams::gridforceLite, initialize(), and simParams. Referenced by Molecule::build_gridforce_params(). { GridforceGrid *grid = NULL; if (mgridParams->gridforceLite) { grid = new GridforceLiteGrid(gridnum); } else { grid = new GridforceFullMainGrid(gridnum); } grid->initialize(potfilename, simParams, mgridParams); return grid; }

virtual void GridforceGrid::pack (  MOStream *  msg  )  const [protected, pure virtual]

Implemented in GridforceFullMainGrid, and GridforceLiteGrid. Referenced by pack_grid().

void GridforceGrid::pack_grid (  GridforceGrid *  grid, MOStream *  msg )  [static]

Definition at line 48 of file GridForceGrid.C. References get_grid_type(), pack(), and MOStream::put(). Referenced by Node::reloadGridforceGrid(), and Molecule::send_Molecule(). { // Abstract interface for packing a grid into a message. This // could easily be a non-static function as it was before, but is // static to make it similar to unpack_grid below, which does need // to be static since it creates a GridforceGrid object. msg->put(grid->get_grid_type()); grid->pack(msg); }

virtual void GridforceGrid::reinitialize (  SimParameters *  simParams, MGridforceParams *  mgridParams )  [pure virtual]

Implemented in GridforceFullMainGrid, and GridforceLiteGrid. Referenced by Node::reloadGridforceGrid().

virtual void GridforceGrid::set_all_gridvals (  float *  all_gridvals, int  sz )  [pure virtual]

Implemented in GridforceFullMainGrid, and GridforceLiteGrid.

virtual void GridforceGrid::unpack (  MIStream *  msg  )  [protected, pure virtual]

Implemented in GridforceFullMainGrid, and GridforceLiteGrid. Referenced by unpack_grid().

GridforceGrid * GridforceGrid::unpack_grid (  int  gridnum, MIStream *  msg )  [static]

Definition at line 58 of file GridForceGrid.C. References MIStream::get(), GridforceGridTypeFull, GridforceGridTypeLite, NAMD_bug(), and unpack(). Referenced by Molecule::receive_Molecule(), and Node::reloadGridforceGrid(). { // Abstract interface for unpacking a grid from a message. GridforceGrid *grid = NULL; int type; msg->get(type); switch (type) { case GridforceGridTypeFull: grid = new GridforceFullMainGrid(gridnum); break; case GridforceGridTypeLite: grid = new GridforceLiteGrid(gridnum); break; default: NAMD_bug("GridforceGrid::unpack_grid called with unknown grid type!"); } grid->unpack(msg); return grid; }

Position GridforceGrid::wrap_position (  const Position &  pos, const Lattice &  lattice )  [inline]

Definition at line 423 of file GridForceGrid.inl. References get_center(), Lattice::origin(), Position, and Lattice::wrap_delta(). Referenced by fits_lattice(). { // Wrap 'pos' about grid center, using periodic cell information in 'lattice' // Position pos_wrapped = pos; // Position center = get_center(); // pos_wrapped += lattice.wrap_delta(pos); // pos_wrapped += lattice.delta(pos_wrapped, center) - (pos_wrapped - center); Position pos_wrapped = pos + lattice.wrap_delta(pos - get_center() + lattice.origin()); return pos_wrapped; }

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Member Data Documentation

int GridforceGrid::mygridnum [protected]

Definition at line 71 of file GridForceGrid.h.

GridforceGridType GridforceGrid::type [protected]

Definition at line 70 of file GridForceGrid.h.

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

• GridForceGrid.h
• GridForceGrid.C
• GridForceGrid.inl

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