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Hotfix for triclinic calculations

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This commit is contained in:
Lenz Fiedler
2022-05-25 15:27:27 +02:00
parent 59e0103430
commit 0a8b4c5142
2 changed files with 31 additions and 6 deletions
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36
src/compute_grid_local.cpp
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@ -85,7 +85,6 @@ void ComputeGridLocal::setup()
/* ----------------------------------------------------------------------
convert global array indexes to box coords
for triclinic, these will be lamda coords
------------------------------------------------------------------------- */
void ComputeGridLocal::grid2x(int ix, int iy, int iz, double *x)
@ -93,8 +92,23 @@ void ComputeGridLocal::grid2x(int ix, int iy, int iz, double *x)
x[0] = ix*delx;
x[1] = iy*dely;
x[2] = iz*delz;
if (triclinic) domain->lamda2x(x, x);
}
/* ----------------------------------------------------------------------
convert global array indexes to lamda coords; for orthorombic
cells defaults to grid2x.
------------------------------------------------------------------------- */
void ComputeGridLocal::grid2lamda(int ix, int iy, int iz, double *x)
{
x[0] = ix*delx;
x[1] = iy*dely;
x[2] = iz*delz;
}
/* ----------------------------------------------------------------------
create arrays
------------------------------------------------------------------------- */
@ -240,9 +254,20 @@ void ComputeGridLocal::assign_coords()
alocal[igrid][1] = iy;
alocal[igrid][2] = iz;
double xgrid[3];
grid2x(ix, iy, iz, xgrid);
// ensure gridpoint is not strictly outside subdomain
// For triclinic: create gridpoint in lamda coordinates and transform after check.
// For orthorombic: create gridpoint in box coordinates.
if (triclinic)
{
grid2lamda(ix, iy, iz, xgrid);
}
else
{
grid2x(ix, iy, iz, xgrid);
}
// Ensure gridpoint is not strictly outside subdomain.
// There have been some problem with a gridpoint being something like 2e-17 outside of the subdomain,
// thus the EPISLON check.
if ((sublo[0]-xgrid[0]) > EPSILON || (xgrid[0]-subhi[0]) > EPSILON ||
@ -252,11 +277,10 @@ void ComputeGridLocal::assign_coords()
error->one(FLERR,"Invalid gridpoint position in compute grid/local");
}
// convert lamda to x, y, z, after sudomain check
if (triclinic) domain->lamda2x(xgrid, xgrid);
alocal[igrid][3] = xgrid[0];
alocal[igrid][4] = xgrid[1];
alocal[igrid][5] = xgrid[2];

1
src/compute_grid_local.h
View File

@ -49,6 +49,7 @@ class ComputeGridLocal : public Compute {
void allocate(); // create arrays
void deallocate(); // free arrays
void grid2x(int, int, int, double*); // convert global indices to coordinates
void grid2lamda(int, int, int, double*); // convert global indices to lamda coordinates
void set_grid_global(); // set global grid
void set_grid_local(); // set bounds for local grid
void assign_coords(); // assign coords for grid