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

replace fmt::print() with utils::print()

Browse Source
This commit is contained in:
Axel Kohlmeyer
2025-01-23 00:11:31 -05:00
parent 8baec60155
commit e4dbfee498
69 changed files with 397 additions and 397 deletions
Download Patch File Download Diff File Expand all files Collapse all files

52
src/write_data.cpp
View File

@ -274,41 +274,41 @@ void WriteData::write(const std::string &file)
void WriteData::header()
{
fmt::print(fp,"LAMMPS data file via write_data, version {}, timestep = {}, units = {}\n\n",
utils::print(fp,"LAMMPS data file via write_data, version {}, timestep = {}, units = {}\n\n",
lmp->version, update->ntimestep, update->unit_style);
fmt::print(fp,"{} atoms\n{} atom types\n",atom->natoms,atom->ntypes);
utils::print(fp,"{} atoms\n{} atom types\n",atom->natoms,atom->ntypes);
// only write out number of types for atom style template
if (atom->molecular == Atom::MOLECULAR) {
if (atom->nbonds || atom->nbondtypes)
fmt::print(fp,"{} bonds\n{} bond types\n",
utils::print(fp,"{} bonds\n{} bond types\n",
nbonds,atom->nbondtypes);
if (atom->nangles || atom->nangletypes)
fmt::print(fp,"{} angles\n{} angle types\n",
utils::print(fp,"{} angles\n{} angle types\n",
nangles,atom->nangletypes);
if (atom->ndihedrals || atom->ndihedraltypes)
fmt::print(fp,"{} dihedrals\n{} dihedral types\n",
utils::print(fp,"{} dihedrals\n{} dihedral types\n",
ndihedrals,atom->ndihedraltypes);
if (atom->nimpropers || atom->nimpropertypes)
fmt::print(fp,"{} impropers\n{} improper types\n",
utils::print(fp,"{} impropers\n{} improper types\n",
nimpropers,atom->nimpropertypes);
}
if (atom->molecular == Atom::TEMPLATE) {
if (atom->nbondtypes) fmt::print(fp,"{} bond types\n",atom->nbondtypes);
if (atom->nangletypes) fmt::print(fp,"{} angle types\n",atom->nangletypes);
if (atom->ndihedraltypes) fmt::print(fp,"{} dihedral types\n",atom->ndihedraltypes);
if (atom->nimpropertypes) fmt::print(fp,"{} improper types\n",atom->nimpropertypes);
if (atom->nbondtypes) utils::print(fp,"{} bond types\n",atom->nbondtypes);
if (atom->nangletypes) utils::print(fp,"{} angle types\n",atom->nangletypes);
if (atom->ndihedraltypes) utils::print(fp,"{} dihedral types\n",atom->ndihedraltypes);
if (atom->nimpropertypes) utils::print(fp,"{} improper types\n",atom->nimpropertypes);
}
// bonus info
if (atom->ellipsoid_flag) fmt::print(fp,"{} ellipsoids\n",atom->nellipsoids);
if (atom->line_flag) fmt::print(fp,"{} lines\n",atom->nlines);
if (atom->tri_flag) fmt::print(fp,"{} triangles\n",atom->ntris);
if (atom->body_flag) fmt::print(fp,"{} bodies\n",atom->nbodies);
if (atom->ellipsoid_flag) utils::print(fp,"{} ellipsoids\n",atom->nellipsoids);
if (atom->line_flag) utils::print(fp,"{} lines\n",atom->nlines);
if (atom->tri_flag) utils::print(fp,"{} triangles\n",atom->ntris);
if (atom->body_flag) utils::print(fp,"{} bodies\n",atom->nbodies);
// fix info
@ -321,19 +321,19 @@ void WriteData::header()
// box info: orthogonal, restricted triclinic, or general triclinic (if requested)
if (!domain->triclinic_general) {
fmt::print(fp,"\n{} {} xlo xhi\n{} {} ylo yhi\n{} {} zlo zhi\n",
utils::print(fp,"\n{} {} xlo xhi\n{} {} ylo yhi\n{} {} zlo zhi\n",
domain->boxlo[0],domain->boxhi[0],
domain->boxlo[1],domain->boxhi[1],
domain->boxlo[2],domain->boxhi[2]);
if (domain->triclinic)
fmt::print(fp,"{} {} {} xy xz yz\n",domain->xy,domain->xz,domain->yz);
utils::print(fp,"{} {} {} xy xz yz\n",domain->xy,domain->xz,domain->yz);
} else if (domain->triclinic_general) {
fmt::print(fp,"\n{} {} {} avec\n{} {} {} bvec\n{} {} {} cvec\n",
utils::print(fp,"\n{} {} {} avec\n{} {} {} bvec\n{} {} {} cvec\n",
domain->avec[0],domain->avec[1],domain->avec[2],
domain->bvec[0],domain->bvec[1],domain->bvec[2],
domain->cvec[0],domain->cvec[1],domain->cvec[2]);
fmt::print(fp,"{} {} {} abc origin\n",
utils::print(fp,"{} {} {} abc origin\n",
domain->boxlo[0],domain->boxlo[1],domain->boxlo[2]);
}
}
@ -348,7 +348,7 @@ void WriteData::type_arrays()
double *mass = atom->mass;
fputs("\nMasses\n\n",fp);
for (int i = 1; i <= atom->ntypes; i++)
fmt::print(fp,"{} {:.16g}\n",i,mass[i]);
utils::print(fp,"{} {:.16g}\n",i,mass[i]);
}
}
@ -363,7 +363,7 @@ void WriteData::force_fields()
if ((comm->me == 0) && (force->pair->mixed_flag == 0))
error->warning(FLERR,"Not all mixed pair coeffs generated from mixing. "
"Use write_data with 'pair ij' option to store all pair coeffs.");
fmt::print(fp,"\nPair Coeffs # {}\n\n", force->pair_style);
utils::print(fp,"\nPair Coeffs # {}\n\n", force->pair_style);
force->pair->write_data(fp);
} else if (pairflag == IJ) {
// try computing mixed pair coeffs in case we skipped lmp->init()
@ -375,24 +375,24 @@ void WriteData::force_fields()
if (!force->pair->setflag[i][j])
force->pair->init_one(i, j);
}
fmt::print(fp,"\nPairIJ Coeffs # {}\n\n", force->pair_style);
utils::print(fp,"\nPairIJ Coeffs # {}\n\n", force->pair_style);
force->pair->write_data_all(fp);
}
}
if (force->bond && force->bond->writedata && atom->nbondtypes) {
fmt::print(fp,"\nBond Coeffs # {}\n\n", force->bond_style);
utils::print(fp,"\nBond Coeffs # {}\n\n", force->bond_style);
force->bond->write_data(fp);
}
if (force->angle && force->angle->writedata && atom->nangletypes) {
fmt::print(fp,"\nAngle Coeffs # {}\n\n", force->angle_style);
utils::print(fp,"\nAngle Coeffs # {}\n\n", force->angle_style);
force->angle->write_data(fp);
}
if (force->dihedral && force->dihedral->writedata && atom->ndihedraltypes) {
fmt::print(fp,"\nDihedral Coeffs # {}\n\n", force->dihedral_style);
utils::print(fp,"\nDihedral Coeffs # {}\n\n", force->dihedral_style);
force->dihedral->write_data(fp);
}
if (force->improper && force->improper->writedata && atom->nimpropertypes) {
fmt::print(fp,"\nImproper Coeffs # {}\n\n", force->improper_style);
utils::print(fp,"\nImproper Coeffs # {}\n\n", force->improper_style);
force->improper->write_data(fp);
}
}
@ -429,7 +429,7 @@ void WriteData::atoms()
MPI_Status status;
MPI_Request request;
fmt::print(fp,"\nAtoms # {}\n\n",atom->atom_style);
utils::print(fp,"\nAtoms # {}\n\n",atom->atom_style);
for (int iproc = 0; iproc < comm->nprocs; iproc++) {
if (iproc) {
MPI_Irecv(&buf[0][0],maxrow*ncol,MPI_DOUBLE,iproc,0,world,&request);