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enable triclinic for fix ave/grid

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This commit is contained in:
Steve Plimpton
2022-08-29 16:46:26 -06:00
parent 2f8075ae77
commit d67eed7e43
15 changed files with 137 additions and 139 deletions
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52
src/grid2d.cpp
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@ -21,6 +21,7 @@
#include "pair.h"
#include "kspace.h"
#include "fix.h"
#include "math_extra.h"
#include "memory.h"
using namespace LAMMPS_NS;
@ -88,30 +89,45 @@ Grid2d::Grid2d(LAMMPS *lmp, MPI_Comm gcomm,
// max of these 2 quantities is the ghost cells needed in each dim
// o xyz lo/hi = owned + ghost cells
memcpy(boxlo,domain->boxlo,2*sizeof(double));
memcpy(prd,domain->prd,2*sizeof(double));
int triclinic = domain->triclinic;
double *sublo = domain->sublo;
double *subhi = domain->subhi;
int *periodicity = domain->periodicity;
double *prd,*boxlo,*sublo,*subhi;
double dxinv = nx / domain->prd[0];
double dyinv = ny / domain->prd[1];
if (triclinic == 0) {
prd = domain->prd;
boxlo = domain->boxlo;
sublo = domain->sublo;
subhi = domain->subhi;
} else {
prd = domain->prd_lamda;
boxlo = domain->boxlo_lamda;
sublo = domain->sublo_lamda;
subhi = domain->subhi_lamda;
}
double dist[3] = {0.0,0.0,0.0};
if (triclinic == 0) dist[0] = dist[1] = dist[2] = maxdist;
else MathExtra::tribbox(domain->h,maxdist,&dist[0]);
double dxinv = nx / prd[0];
double dyinv = ny / prd[1];
double SHIFT = OFFSET + shift;
int nlo, nhi;
nlo = static_cast<int>((sublo[0]-maxdist-boxlo[0]) * dxinv + SHIFT) - OFFSET;
nhi = static_cast<int>((subhi[0]+maxdist-boxlo[0]) * dxinv + SHIFT) - OFFSET;
nlo = static_cast<int>((sublo[0]-dist[0]-boxlo[0]) * dxinv + SHIFT) - OFFSET;
nhi = static_cast<int>((subhi[0]+dist[0]-boxlo[0]) * dxinv + SHIFT) - OFFSET;
oxlo = MIN(nlo, ixlo - extra);
oxhi = MAX(nhi, ixhi + extra);
nlo = static_cast<int>((sublo[1]-maxdist-boxlo[1]) * dyinv + SHIFT) - OFFSET;
nhi = static_cast<int>((subhi[1]+maxdist-boxlo[1]) * dyinv + SHIFT) - OFFSET;
nlo = static_cast<int>((sublo[1]-dist[1]-boxlo[1]) * dyinv + SHIFT) - OFFSET;
nhi = static_cast<int>((subhi[1]+dist[1]-boxlo[1]) * dyinv + SHIFT) - OFFSET;
oylo = MIN(nlo, iylo - extra);
oyhi = MAX(nhi, iyhi + extra);
// limit o xyz lo/hi indices for non-periodic dimensions
int *periodicity = domain->periodicity;
if (!periodicity[0]) {
oxlo = MAX(1,oxlo);
oxhi = MIN(gnx-1,oxhi);
@ -177,9 +193,6 @@ Grid2d::Grid2d(LAMMPS *lmp, MPI_Comm gcomm,
if (comm->layout == Comm::LAYOUT_TILED) layout = TILED;
else layout = REGULAR;
memcpy(boxlo,domain->boxlo,2*sizeof(double));
memcpy(prd,domain->prd,2*sizeof(double));
// store grid bounds and proc neighs
if (layout == REGULAR) {
@ -231,9 +244,6 @@ Grid2d::Grid2d(LAMMPS *lmp, MPI_Comm gcomm, int flag,
if (comm->layout == Comm::LAYOUT_TILED) layout = TILED;
else layout = REGULAR;
memcpy(boxlo,domain->boxlo,2*sizeof(double));
memcpy(prd,domain->prd,2*sizeof(double));
// store grid bounds and proc neighs
if (flag == 1) {
@ -358,14 +368,6 @@ void Grid2d::get_bounds(int &xlo, int &xhi, int &ylo, int &yhi)
yhi = inyhi;
}
/* ---------------------------------------------------------------------- */
void Grid2d::get_box(int dim, double &lo, double &delta)
{
lo = boxlo[dim];
delta = prd[dim] / ngrid[dim];
}
/* ----------------------------------------------------------------------
return sizes of two buffers needed for communication
either on regular grid or procs or irregular tiling