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alter how lattice interacts with create_box and create_atoms for general triclinic

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This commit is contained in:
Steve Plimpton
2023-11-17 17:10:45 -07:00
parent 4ccd59af80
commit 56b2c7ed46
11 changed files with 383 additions and 206 deletions
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12
src/create_box.cpp
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@ -106,10 +106,8 @@ void CreateBox::command(int narg, char **arg)
// ABC edge vectors + origin to restricted triclinic
} else if (triclinic_general) {
if (!domain->lattice->is_custom())
error->all(FLERR,"Create_box with no region requires custom lattice");
if (domain->lattice->is_oriented())
error->all(FLERR,"Create_box with no region requires lattice with default orientation");
if (!domain->lattice->is_general_triclinic())
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);
@ -154,11 +152,11 @@ void CreateBox::command(int narg, char **arg)
if (domain->dimension == 2) {
if (cvec[0] != 0.0 || cvec[1] != 0.0 || cvec[2] != 1.0 || origin[2] != -0.5)
error->all(FLERR,"Create_box C vector and/or origin is invalid "
error->all(FLERR,"Create_box C edge vector and/or origin is invalid "
"for 2d simulation with general triclinic box");
}
// define general triclinic box within Domain
// define general triclinic box within Domain class
domain->define_general_triclinic(avec,bvec,cvec,origin);
}
@ -247,7 +245,7 @@ void CreateBox::command(int narg, char **arg)
error->all(FLERR, "Unknown create_box keyword: {}", arg[iarg]);
}
// problem setup using info from header
// setup the simulation box and initial system
// deallocate/grow ensures any extra settings are used for topology arrays
// necessary in case no create_atoms is performed