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This commit is contained in:
Axel Kohlmeyer
2022-05-05 20:15:36 -04:00
parent 46d638af0c
commit 8dbfc0799c
2 changed files with 15 additions and 15 deletions
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12
doc/src/create_atoms.rst
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@ -349,13 +349,13 @@ Here is an example for the *random* style using these commands
.. code-block:: LAMMPS
units lj
units lj
dimension 2
region box block 0 50 0 50 -0.5 0.5
create_box 1 box
create_atoms 1 random 2000 13487 NULL overlap 1.0 maxtry 50
pair_style lj/cut 2.5
pair_coeff 1 1 1.0 1.0 2.5
region box block 0 50 0 50 -0.5 0.5
create_box 1 box
create_atoms 1 random 2000 13487 NULL overlap 1.0 maxtry 50
pair_style lj/cut 2.5
pair_coeff 1 1 1.0 1.0 2.5
to produce a system as shown in the image with 1520 particles (out of
2000 requested) that are moderately dense and which have no overlaps

18
src/create_atoms.cpp
View File

@ -232,7 +232,7 @@ void CreateAtoms::command(int narg, char **arg)
if (nsubset <= 0 || subsetseed <= 0) error->all(FLERR, "Illegal create_atoms command");
iarg += 3;
} else if (strcmp(arg[iarg], "overlap") == 0) {
if (style != RANDOM)
if (style != RANDOM)
error->all(FLERR, "Create_atoms overlap can only be used with random style");
if (iarg + 2 > narg) error->all(FLERR, "Illegal create_atoms command");
overlap = utils::numeric(FLERR, arg[iarg + 1], false, lmp);
@ -240,7 +240,7 @@ void CreateAtoms::command(int narg, char **arg)
overlapflag = 1;
iarg += 2;
} else if (strcmp(arg[iarg], "maxtry") == 0) {
if (style != RANDOM)
if (style != RANDOM)
error->all(FLERR, "Create_atoms maxtry can only be used with random style");
if (iarg + 2 > narg) error->all(FLERR, "Illegal create_atoms command");
maxtry = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
@ -720,7 +720,7 @@ void CreateAtoms::add_random()
int ntry,success;
int ninsert = 0;
for (int i = 0; i < nrandom; i++) {
// attempt to insert an atom/molecule up to maxtry times
@ -750,7 +750,7 @@ void CreateAtoms::add_random()
coord = xone;
}
// check for overlap of new atom/mol with all other atoms
// check for overlap of new atom/mol with all other atoms
// including prior insertions
// minimum_image() needed to account for distances across PBC
// new molecule only checks its center pt against others
@ -807,7 +807,7 @@ void CreateAtoms::add_random()
if (ninsert < nrandom && comm->me == 0)
error->warning(FLERR, "Only inserted {} particles out of {}", ninsert, nrandom);
// clean-up
delete random;
@ -972,19 +972,19 @@ void CreateAtoms::loop_lattice(int action)
x[2] = k + basis[m][2];
// convert from lattice coords to box coords
domain->lattice->lattice2box(x[0], x[1], x[2]);
// if a region was specified, test if atom is in it
if (style == REGION)
if (!region->match(x[0], x[1], x[2])) continue;
// if variable test specified, eval variable
if (varflag && vartest(x) == 0)
continue;
// test if atom/molecule position is in my subbox
if (triclinic) {