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enforce atom z coords = 0.0 for 2d simulations

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This commit is contained in:
Steve Plimpton
2023-09-06 09:04:10 -06:00
parent 6f01b27e7e
commit d6d65f001a
5 changed files with 64 additions and 13 deletions
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13
src/create_box.cpp
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@ -63,6 +63,7 @@ void CreateBox::command(int narg, char **arg)
int iarg = 2;
if (region) {
// region is not prism
// setup orthogonal box
// set simulation domain from region extent
@ -94,6 +95,11 @@ void CreateBox::command(int narg, char **arg)
domain->yz = prism->yz;
}
if (domain->dimension == 2) {
if (domain->boxlo[2] >= 0.0 || domain->boxhi[2] <= 0.0)
error->all(FLERR,"Create_box region zlo/zhi for 2d simulation must straddle 0.0");
}
// setup general triclinic box (with no region)
// read next box extent arguments to create ABC edge vectors + origin
// define_general_triclinic() converts
@ -114,7 +120,12 @@ void CreateBox::command(int narg, char **arg)
double clo = utils::numeric(FLERR, arg[iarg + 4], false, lmp);
double chi = utils::numeric(FLERR, arg[iarg + 5], false, lmp);
iarg += 6;
if (domain->dimension == 2) {
if (clo >= 0.0 || clo <= 0.0)
error->all(FLERR,"Create_box region clo/chi for 2d simulation must straddle 0.0");
}
// use lattice2box() to generate origin and ABC vectors
// origin = abc lo
// ABC vectors = hi in one dim - origin