ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

finalized dump command support for general triclinic

Browse Source
This commit is contained in:
Steve Plimpton
2023-11-20 12:06:58 -07:00
parent 92b02041cb
commit dfafdff209
11 changed files with 319 additions and 153 deletions
Download Patch File Download Diff File Expand all files Collapse all files

9
src/create_atoms.cpp
View File

@ -113,6 +113,8 @@ void CreateAtoms::command(int narg, char **arg)
xone[0] = utils::numeric(FLERR, arg[2], false, lmp);
xone[1] = utils::numeric(FLERR, arg[3], false, lmp);
xone[2] = utils::numeric(FLERR, arg[4], false, lmp);
if (domain->dimension == 2 && xone[2] != 0.0)
error->all(FLERR,"Create_atoms single for 2d simulation requires z coord = 0.0");
iarg = 5;
} else if (strcmp(arg[1], "random") == 0) {
style = RANDOM;
@ -359,7 +361,8 @@ void CreateAtoms::command(int narg, char **arg)
if ((style == BOX) || (style == REGION)) {
if (nbasis == 0) error->all(FLERR, "Cannot create atoms with undefined lattice");
}
// apply scaling factor for styles that use distance-dependent factors
if (scaleflag) {
@ -369,8 +372,8 @@ void CreateAtoms::command(int narg, char **arg)
xone[2] *= domain->lattice->zlattice;
} else if (style == RANDOM) {
if (overlapflag) overlap *= domain->lattice->xlattice;
} else if (style == MESH) { // NOTE to Axel - here is the rescaling of both params
if (mesh_style == BISECT) { // by lattice spacings if units = lattice, similar to xone,overlap
} else if (style == MESH) { // NOTE to Axel - here is the rescaling of both params
if (mesh_style == BISECTION) { // by lattice spacings if units = lattice, similar to xone,overlap
radthresh *= domain->lattice->xlattice;
} else if (mesh_style = QUASIRANDOM) {
mesh_density /= (domain->lattice->xlattice * domain->lattice->xlattice);