diff --git a/src/create_box.cpp b/src/create_box.cpp index 93e699e06b..8a74ffd7bd 100644 --- a/src/create_box.cpp +++ b/src/create_box.cpp @@ -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