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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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22
src/read_data.cpp
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@ -491,11 +491,14 @@ void ReadData::command(int narg, char **arg)
boxlo[0] = boxlo[1] = boxlo[2] = -0.5;
boxhi[0] = boxhi[1] = boxhi[2] = 0.5;
avec[0] = avec[1] = avec[2] = 0.0;
bvec[0] = bvec[1] = bvec[2] = 0.0;
cvec[0] = cvec[1] = cvec[2] = 0.0;
xy = xz = yz = 0.0;
avec[0] = bvec[1] = cvec[2] = 1.0;
avec[1] = avec[2] = 0.0;
bvec[0] = bvec[2] = 0.0;
cvec[0] = cvec[1] = 0.0;
abc_origin[0] = abc_origin[1] = abc_origin[2] = 0.0;
if (domain->dimension == 2) abc_origin[2] = -0.5;
keyword[0] = '\0';
@ -526,6 +529,19 @@ void ReadData::command(int narg, char **arg)
error->all(FLERR,"Read_data header cannot specify simulation box lo/hi/tilt and ABC vectors");
triclinic = triclinic_general = 1;
}
// check if simulation box specified correctly for 2d
if (domain->dimension == 2) {
if (triclinic_general == 0) {
if (boxlo[2] >= 0.0 || boxhi[2] <= 0.0)
error->all(FLERR,"Read_data zlo/zhi for 2d simulation must straddle 0.0");
} else if (triclinic_general == 1) {
if (cvec[0] != 0.0 || cvec[1] != 0.0 || cvec[2] != 1.0 || abc_origin[2] != -0.5)
error->all(FLERR,"Read_data cvec and/or abc_origin is invalid for "
"2d simulation with general triclinic box");
}
}
// problem setup using info from header
// only done once, if firstpass and first data file