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Fixed merge conflict

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This commit is contained in:
Aidan Thompson
2025-01-15 14:14:51 -07:00
parent b8fcb927ee 8b5c9a18fd
commit c5e3ffed75
91 changed files with 63698 additions and 4458 deletions
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14
src/pair_hybrid_scaled.cpp
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@ -32,7 +32,8 @@ using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
PairHybridScaled::PairHybridScaled(LAMMPS *lmp) :
PairHybrid(lmp), fsum(nullptr), tsum(nullptr), scaleval(nullptr), scaleidx(nullptr), atomvar(nullptr), atomscale(nullptr)
PairHybrid(lmp), fsum(nullptr), tsum(nullptr), scaleval(nullptr), scaleidx(nullptr),
atomvar(nullptr), atomscale(nullptr)
{
nmaxfsum = -1;
@ -85,7 +86,7 @@ void PairHybridScaled::compute(int eflag, int vflag)
if (input->variable->equalstyle(m)) {
vals[k] = input->variable->compute_equal(m);
vars[k] = -1;
// for atom-style, store variable index, set variable to 0.0, set atomscaleflag
// for atom-style, store variable index, set variable to 0.0, set atomscaleflag
} else if (input->variable->atomstyle(m)) {
vals[k] = 0.0;
vars[k] = m;
@ -195,10 +196,10 @@ void PairHybridScaled::compute(int eflag, int vflag)
tsum[i][2] += scale * t[i][2];
}
}
// if scale factor is atom-style variable
// if scale factor is atom-style variable
} else {
int igroupall = 0;
input->variable->compute_atom(atomvar[m],igroupall,atomscale,1,0);
input->variable->compute_atom(atomvar[m], igroupall, atomscale, 1, 0);
comm->forward_comm(this);
for (i = 0; i < nall; ++i) {
const double ascale = atomscale[i];
@ -624,6 +625,7 @@ void PairHybridScaled::write_restart(FILE *fp)
fwrite(scaleval, sizeof(double), nstyles, fp);
fwrite(scaleidx, sizeof(int), nstyles, fp);
fwrite(atomvar, sizeof(int), nstyles, fp);
int n = scalevars.size();
fwrite(&n, sizeof(int), 1, fp);
@ -644,17 +646,21 @@ void PairHybridScaled::read_restart(FILE *fp)
delete[] scaleval;
delete[] scaleidx;
delete[] atomvar;
scalevars.clear();
scaleval = new double[nstyles];
scaleidx = new int[nstyles];
atomvar = new int[nstyles];
int n, me = comm->me;
if (me == 0) {
utils::sfread(FLERR, scaleval, sizeof(double), nstyles, fp, nullptr, error);
utils::sfread(FLERR, scaleidx, sizeof(int), nstyles, fp, nullptr, error);
utils::sfread(FLERR, atomvar, sizeof(int), nstyles, fp, nullptr, error);
}
MPI_Bcast(scaleval, nstyles, MPI_DOUBLE, 0, world);
MPI_Bcast(scaleidx, nstyles, MPI_INT, 0, world);
MPI_Bcast(atomvar, nstyles, MPI_INT, 0, world);
char *tmp;
if (me == 0) utils::sfread(FLERR, &n, sizeof(int), 1, fp, nullptr, error);