NAMD
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#include <GridForceGrid.h>
Public Member Functions | |
GridforceFullSubGrid (GridforceFullBaseGrid *parent_in) | |
void | initialize (SimParameters *simParams, MGridforceParams *mgridParams) |
int | get_border (void) const |
Tensor | tensorMult (const Tensor &t1, const Tensor &t2) |
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GridforceFullBaseGrid (void) | |
virtual | ~GridforceFullBaseGrid () |
Position | get_center (void) const |
Position | get_origin (void) const |
Tensor | get_e (void) const |
Tensor | get_inv (void) const |
Vector | get_scale (void) const |
Bool | get_checksize (void) const |
float | get_grid (int i0, int i1, int i2) const |
double | get_grid_d (int i0, int i1, int i2) const |
void | set_grid (int i0, int i1, int i2, float V) |
void | set_scale (Vector s) |
int | compute_VdV (Position pos, float &V, Vector &dV) const |
int | get_k0 (void) const |
int | get_k1 (void) const |
int | get_k2 (void) const |
Protected Member Functions | |
void | pack (MOStream *msg) const |
void | unpack (MIStream *msg) |
void | compute_b (float *b, int *inds, Vector gapscale) const |
void | addToSubgridsFlat (void) |
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void | readHeader (SimParameters *simParams, MGridforceParams *mgridParams) |
long int | grid_index (int i0, int i1, int i2) const |
int | get_inds (Position pos, int *inds, Vector &dg, Vector &gapscale) const |
void | compute_a (float *a, float *b) const |
float | compute_V (float *a, float *x, float *y, float *z) const |
Vector | compute_dV (float *a, float *x, float *y, float *z) const |
Vector | compute_d2V (float *a, float *x, float *y, float *z) const |
float | compute_d3V (float *a, float *x, float *y, float *z) const |
void | readSubgridHierarchy (FILE *poten, int &totalGrids) |
Protected Attributes | |
Tensor | scale_dV |
Tensor | scale_d2V |
float | scale_d3V |
GridforceFullBaseGrid * | parent |
int | pmin [3] |
int | pmax [3] |
GridforceFullMainGrid * | maingrid |
int | subgridIdx |
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FILE * | poten_fp |
float * | grid |
GridforceFullSubGrid ** | subgrids |
int | numSubgrids |
int | generation |
int | k [3] |
int | k_nopad [3] |
long int | size |
long int | size_nopad |
long int | dk [3] |
long int | dk_nopad [3] |
float | factor |
Position | origin |
Position | center |
Tensor | e |
Tensor | inv |
double | p_sum [3] |
double | n_sum [3] |
double | pad_p [3] |
double | pad_n [3] |
Bool | cont [3] |
float | offset [3] |
float | gap [3] |
float | gapinv [3] |
Vector | scale |
Bool | checksize |
Friends | |
class | GridforceFullBaseGrid |
class | GridforceFullMainGrid |
Definition at line 242 of file GridForceGrid.h.
GridforceFullSubGrid::GridforceFullSubGrid | ( | GridforceFullBaseGrid * | parent_in | ) |
Definition at line 901 of file GridForceGrid.C.
References DebugM, endi(), GridforceFullBaseGrid::generation, maingrid, parent, and GridforceFullBaseGrid::poten_fp.
Definition at line 1151 of file GridForceGrid.C.
References addToSubgridsFlat(), DebugM, endi(), maingrid, GridforceFullBaseGrid::numSubgrids, subgridIdx, GridforceFullBaseGrid::subgrids, and GridforceFullMainGrid::subgrids_flat.
Referenced by addToSubgridsFlat(), and GridforceFullMainGrid::buildSubgridsFlat().
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protectedvirtual |
Implements GridforceFullBaseGrid.
Definition at line 1161 of file GridForceGrid.C.
References GridforceFullBaseGrid::compute_a(), GridforceFullBaseGrid::compute_b(), GridforceFullBaseGrid::compute_d2V(), GridforceFullBaseGrid::compute_d3V(), GridforceFullBaseGrid::compute_dV(), GridforceFullBaseGrid::compute_V(), GridforceFullBaseGrid::cont, DebugM, GridforceFullBaseGrid::e, endi(), GridforceFullBaseGrid::gap, GridforceFullBaseGrid::get_grid(), GridforceFullBaseGrid::get_grid_d(), GridforceFullBaseGrid::inv, GridforceFullBaseGrid::k, GridforceFullBaseGrid::offset, GridforceFullBaseGrid::origin, parent, scale_d2V, scale_d3V, scale_dV, Vector::x, x, Vector::y, y, Vector::z, and z.
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inlinevirtual |
void GridforceFullSubGrid::initialize | ( | SimParameters * | simParams, |
MGridforceParams * | mgridParams | ||
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Definition at line 914 of file GridForceGrid.C.
References GridforceFullBaseGrid::center, GridforceFullBaseGrid::checksize, GridforceFullBaseGrid::cont, DebugM, Tensor::diagonal(), GridforceFullBaseGrid::dk, GridforceFullBaseGrid::e, endi(), GridforceFullBaseGrid::factor, FALSE, GridforceFullBaseGrid::gap, GridforceFullBaseGrid::gapinv, GridforceFullBaseGrid::generation, GridforceFullBaseGrid::get_border(), GridforceFullBaseGrid::get_grid(), GridforceFullBaseGrid::grid, MGridforceParams::gridforceCheckSize, MGridforceParams::gridforceScale, MGridforceParams::gridforceVolts, initialize(), GridforceFullBaseGrid::inv, iout, GridforceFullBaseGrid::k, GridforceFullBaseGrid::k_nopad, NAMD_die(), GridforceFullBaseGrid::numSubgrids, GridforceFullBaseGrid::offset, GridforceFullBaseGrid::origin, parent, pmax, pmin, GridforceFullBaseGrid::poten_fp, GridforceFullBaseGrid::readHeader(), GridforceFullBaseGrid::scale, scale_d2V, scale_d3V, scale_dV, GridforceFullBaseGrid::set_grid(), GridforceFullBaseGrid::size, GridforceFullBaseGrid::size_nopad, GridforceFullBaseGrid::subgrids, tensorMult(), TRUE, Vector::x, Tensor::xx, Tensor::xy, Tensor::xz, Vector::y, Tensor::yx, Tensor::yy, Tensor::yz, Vector::z, Tensor::zx, Tensor::zy, and Tensor::zz.
Referenced by GridforceFullMainGrid::initialize(), and initialize().
Reimplemented from GridforceFullBaseGrid.
Definition at line 1112 of file GridForceGrid.C.
References DebugM, endi(), GridforceFullBaseGrid::pack(), pmax, pmin, MOStream::put(), scale_d2V, scale_d3V, scale_dV, and subgridIdx.
Referenced by GridforceFullBaseGrid::pack().
Definition at line 253 of file GridForceGrid.h.
References Tensor::xx, Tensor::xy, Tensor::xz, Tensor::yx, Tensor::yy, Tensor::yz, Tensor::zx, Tensor::zy, and Tensor::zz.
Referenced by initialize().
Reimplemented from GridforceFullBaseGrid.
Definition at line 1130 of file GridForceGrid.C.
References DebugM, endi(), GridforceFullBaseGrid::gapinv, GridforceFullBaseGrid::generation, MIStream::get(), GridforceFullBaseGrid::numSubgrids, pmax, pmin, scale_d2V, scale_d3V, scale_dV, GridforceFullBaseGrid::size, subgridIdx, and GridforceFullBaseGrid::unpack().
Referenced by GridforceFullBaseGrid::unpack().
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friend |
Definition at line 243 of file GridForceGrid.h.
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friend |
Definition at line 244 of file GridForceGrid.h.
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Definition at line 282 of file GridForceGrid.h.
Referenced by addToSubgridsFlat(), and GridforceFullSubGrid().
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Definition at line 280 of file GridForceGrid.h.
Referenced by compute_b(), GridforceFullSubGrid(), and initialize().
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Definition at line 281 of file GridForceGrid.h.
Referenced by initialize(), pack(), and unpack().
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Definition at line 281 of file GridForceGrid.h.
Referenced by initialize(), pack(), and unpack().
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Definition at line 277 of file GridForceGrid.h.
Referenced by compute_b(), initialize(), pack(), and unpack().
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Definition at line 278 of file GridForceGrid.h.
Referenced by compute_b(), initialize(), pack(), and unpack().
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Definition at line 276 of file GridForceGrid.h.
Referenced by compute_b(), initialize(), pack(), and unpack().
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Definition at line 283 of file GridForceGrid.h.
Referenced by addToSubgridsFlat(), pack(), and unpack().