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error out or ignore on displacements in z-direction with 2d system

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This commit is contained in:
Axel Kohlmeyer
2025-03-26 04:57:01 -04:00
parent c22716f5c0
commit 811f79abc6
1 changed files with 20 additions and 16 deletions
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36
src/displace_atoms.cpp
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@ -79,13 +79,13 @@ void DisplaceAtoms::command(int narg, char **arg)
groupbit = group->get_bitmask_by_id(FLERR, arg[0], "displace_atoms");
if (modify->check_rigid_group_overlap(groupbit))
error->warning(FLERR,"Attempting to displace atoms in rigid bodies");
error->warning(FLERR, "Attempting to displace atoms in rigid bodies");
int style = -1;
if (strcmp(arg[1],"move") == 0) style = MOVE;
else if (strcmp(arg[1],"ramp") == 0) style = RAMP;
else if (strcmp(arg[1],"random") == 0) style = RANDOM;
else if (strcmp(arg[1],"rotate") == 0) style = ROTATE;
if (strcmp(arg[1], "move") == 0) style = MOVE;
else if (strcmp(arg[1], "ramp") == 0) style = RAMP;
else if (strcmp(arg[1], "random") == 0) style = RANDOM;
else if (strcmp(arg[1], "rotate") == 0) style = ROTATE;
else error->all(FLERR, 1, "Unknown displace_atoms keyword {}", arg[1]);
// set option defaults
@ -94,10 +94,10 @@ void DisplaceAtoms::command(int narg, char **arg)
// read options from end of input line
if (style == MOVE) options(narg-5,&arg[5]);
else if (style == RAMP) options(narg-8,&arg[8]);
else if (style == RANDOM) options(narg-6,&arg[6]);
else if (style == ROTATE) options(narg-9,&arg[9]);
if (style == MOVE) options(narg-5, &arg[5]);
else if (style == RAMP) options(narg-8, &arg[8]);
else if (style == RANDOM) options(narg-6, &arg[6]);
else if (style == ROTATE) options(narg-9, &arg[9]);
// setup scaling
@ -106,15 +106,14 @@ void DisplaceAtoms::command(int narg, char **arg)
xscale = domain->lattice->xlattice;
yscale = domain->lattice->ylattice;
zscale = domain->lattice->zlattice;
}
else xscale = yscale = zscale = 1.0;
} else xscale = yscale = zscale = 1.0;
// move atoms by 3-vector or specified variable(s)
if (style == MOVE) {
move(0,arg[2],xscale);
move(1,arg[3],yscale);
move(2,arg[4],zscale);
if (domain->dimension == 3) move(2,arg[4],zscale);
}
// move atoms in ramped fashion
@ -125,7 +124,9 @@ void DisplaceAtoms::command(int narg, char **arg)
if (strcmp(arg[2],"x") == 0) d_dim = 0;
else if (strcmp(arg[2],"y") == 0) d_dim = 1;
else if (strcmp(arg[2],"z") == 0) d_dim = 2;
else error->all(FLERR, 2, "Unknown displace_atoms ramp keyword {}", arg[2]);
else error->all(FLERR, 2, "Unknown displace_atoms ramp dimension {}", arg[2]);
if ((domain->dimension == 2) && (d_dim = 2))
error->all(FLERR, 2, "Must not displace atoms in z-direction with 2d system");
double d_lo,d_hi;
if (d_dim == 0) {
@ -143,7 +144,7 @@ void DisplaceAtoms::command(int narg, char **arg)
if (strcmp(arg[5],"x") == 0) coord_dim = 0;
else if (strcmp(arg[5],"y") == 0) coord_dim = 1;
else if (strcmp(arg[5],"z") == 0) coord_dim = 2;
else error->all(FLERR, 5, "Unknown displace_atoms ramp keyword {}", arg[5]);
else error->all(FLERR, 5, "Unknown displace_atoms ramp dimension {}", arg[5]);
double coord_lo,coord_hi;
if (coord_dim == 0) {
@ -185,17 +186,20 @@ void DisplaceAtoms::command(int narg, char **arg)
double dz = zscale*utils::numeric(FLERR,arg[4],false,lmp);
int seed = utils::inumeric(FLERR,arg[5],false,lmp);
if (seed <= 0) error->all(FLERR, 5, "Illegal displace_atoms random seed {}", arg[5]);
if ((domain->dimension == 2) && (dz != 0.0))
error->all(FLERR, 4, "Must not displace atoms in z-direction with 2d system");
double **x = atom->x;
int *mask = atom->mask;
int nlocal = atom->nlocal;
int dim = domain->dimension;
for (i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) {
random->reset(seed,x[i]);
x[i][0] += dx * 2.0*(random->uniform()-0.5);
x[i][1] += dy * 2.0*(random->uniform()-0.5);
x[i][2] += dz * 2.0*(random->uniform()-0.5);
if (dim == 3) x[i][2] += dz * 2.0*(random->uniform()-0.5);
}
}
@ -228,7 +232,7 @@ void DisplaceAtoms::command(int narg, char **arg)
axis[2] = utils::numeric(FLERR,arg[7],false,lmp);
double theta = utils::numeric(FLERR,arg[8],false,lmp);
if (dim == 2 && (axis[0] != 0.0 || axis[1] != 0.0))
error->all(FLERR, Error::NOLASTLINE, "Invalid displace_atoms rotate axis for 2d");
error->all(FLERR, Error::NOLASTLINE, "Invalid displace_atoms rotate axis for 2d system");
double len = sqrt(axis[0]*axis[0] + axis[1]*axis[1] + axis[2]*axis[2]);
if (len == 0.0)