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

Merge branch 'lammps:develop' into create_atoms-overlap_w_mol

Browse Source
This commit is contained in:
Jacob Gissinger
2024-01-10 19:55:18 -05:00
committed by GitHub
parent 3e2d5098c0 7ca2dcac62
commit 60f1233b07
3430 changed files with 199703 additions and 150526 deletions
Download Patch File Download Diff File Expand all files Collapse all files

6
src/create_atoms.cpp
View File

@ -359,7 +359,7 @@ void CreateAtoms::command(int narg, char **arg)
// lattice to box, but not consistent with other uses of units=lattice
// triclinic remapping occurs in add_single()
if ((style == BOX) || (style == REGION) || (style == MESH)) {
if ((style == BOX) || (style == REGION)) {
if (nbasis == 0) error->all(FLERR, "Cannot create atoms with undefined lattice");
} else if (scaleflag == 1) {
xone[0] *= domain->lattice->xlattice;
@ -1094,6 +1094,9 @@ void CreateAtoms::add_mesh(const char *filename)
throw TokenizerException("Invalid STL mesh file format", "");
line += 6;
if (utils::strmatch(line, "^binary"))
throw TokenizerException("Invalid STL mesh file format", "");
if (comm->me == 0)
utils::logmesg(lmp, "Reading STL object {} from text file {}\n", utils::trim(line), filename);
@ -1192,6 +1195,7 @@ void CreateAtoms::add_mesh(const char *filename)
utils::logmesg(lmp, " read {} triangles with {:.2f} atoms per triangle added in {} mode\n",
ntriangle, ratio, mesh_name[mesh_style]);
}
if (fp) fclose(fp);
}
/* ----------------------------------------------------------------------