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revert changes to create_box

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This commit is contained in:
Axel Kohlmeyer
2024-08-31 23:19:16 -04:00
parent 591d20b00d
commit f39e795bca
1 changed files with 23 additions and 33 deletions
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56
src/create_box.cpp
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@ -49,13 +49,11 @@ void CreateBox::command(int narg, char **arg)
Region *region = nullptr;
int triclinic_general = 0;
if (strcmp(arg[1], "NULL") == 0)
triclinic_general = 1;
if (strcmp(arg[1],"NULL") == 0) triclinic_general = 1;
else {
region = domain->get_region_by_id(arg[1]);
if (!region) error->all(FLERR, "Create_box region {} does not exist", arg[1]);
if (region->bboxflag == 0)
error->all(FLERR, "Create_box region does not support a bounding box");
if (region->bboxflag == 0) error->all(FLERR, "Create_box region does not support a bounding box");
region->init();
}
@ -79,9 +77,9 @@ void CreateBox::command(int narg, char **arg)
domain->boxlo[2] = region->extent_zlo;
domain->boxhi[2] = region->extent_zhi;
// region is prism
// seutp restricted triclinic box
// set simulation domain from prism params
// region is prism
// seutp restricted triclinic box
// set simulation domain from prism params
} else {
domain->triclinic = 1;
@ -99,17 +97,17 @@ void CreateBox::command(int narg, char **arg)
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");
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
// ABC edge vectors + origin to restricted triclinic
// setup general triclinic box (with no region)
// read next box extent arguments to create ABC edge vectors + origin
// define_general_triclinic() converts
// ABC edge vectors + origin to restricted triclinic
} else if (triclinic_general) {
if (!domain->lattice->is_general_triclinic())
error->all(FLERR, "Create_box for general triclinic requires triclnic/general lattice");
error->all(FLERR,"Create_box for general triclinic requires triclnic/general lattice");
if (iarg + 6 > narg) utils::missing_cmd_args(FLERR, "create_box general triclinic", error);
@ -123,50 +121,42 @@ void CreateBox::command(int narg, char **arg)
if (domain->dimension == 2)
if (clo != -0.5 || chi != 0.5)
error->all(FLERR, "Create_box for general triclinic requires clo = -0.5 and chi = 0.5");
error->all(FLERR,"Create_box for general triclinic requires clo = -0.5 and chi = 0.5");
// use lattice2box() to generate origin and ABC vectors
// origin = abc lo
// ABC vectors = hi in one dim - origin
double avec[3], bvec[3], cvec[3], origin[3];
double px, py, pz;
double avec[3],bvec[3],cvec[3],origin[3];
double px,py,pz;
px = alo;
py = blo;
pz = clo;
domain->lattice->lattice2box(px, py, pz);
px = alo; py = blo; pz = clo;
domain->lattice->lattice2box(px,py,pz);
origin[0] = px;
origin[1] = py;
origin[2] = pz;
px = ahi;
py = blo;
pz = clo;
domain->lattice->lattice2box(px, py, pz);
px = ahi; py = blo; pz = clo;
domain->lattice->lattice2box(px,py,pz);
avec[0] = px - origin[0];
avec[1] = py - origin[1];
avec[2] = pz - origin[2];
px = alo;
py = bhi;
pz = clo;
domain->lattice->lattice2box(px, py, pz);
px = alo; py = bhi; pz = clo;
domain->lattice->lattice2box(px,py,pz);
bvec[0] = px - origin[0];
bvec[1] = py - origin[1];
bvec[2] = pz - origin[2];
px = alo;
py = blo;
pz = chi;
domain->lattice->lattice2box(px, py, pz);
px = alo; py = blo; pz = chi;
domain->lattice->lattice2box(px,py,pz);
cvec[0] = px - origin[0];
cvec[1] = py - origin[1];
cvec[2] = pz - origin[2];
// define general triclinic box within Domain class
domain->define_general_triclinic(avec, bvec, cvec, origin);
domain->define_general_triclinic(avec,bvec,cvec,origin);
}
// if molecular, zero out topology info