ICODE-ADC/lammps
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Apply CENTROID_* constants

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This commit is contained in:
Richard Berger
2020-11-16 11:01:31 -05:00
parent c0f3697d9e
commit 1ba9dd7435
27 changed files with 30 additions and 30 deletions
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6
src/pair_hybrid.cpp
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@ -45,7 +45,7 @@ PairHybrid::PairHybrid(LAMMPS *lmp) : Pair(lmp),
// assume pair hybrid always supports centroid atomic stress,
// so that cflag_atom gets set when needed
centroidstressflag = 2;
centroidstressflag = CENTROID_AVAIL;
}
/* ---------------------------------------------------------------------- */
@ -168,7 +168,7 @@ void PairHybrid::compute(int eflag, int vflag)
if (cvflag_atom) {
n = atom->nlocal;
if (force->newton_pair) n += atom->nghost;
if (styles[m]->centroidstressflag & 2) {
if (styles[m]->centroidstressflag & CENTROID_AVAIL) {
double **cvatom_substyle = styles[m]->cvatom;
for (i = 0; i < n; i++)
for (j = 0; j < 9; j++)
@ -401,7 +401,7 @@ void PairHybrid::flags()
if (styles[m]->dispersionflag) dispersionflag = 1;
if (styles[m]->tip4pflag) tip4pflag = 1;
if (styles[m]->compute_flag) compute_flag = 1;
if (styles[m]->centroidstressflag & 4) centroidstressflag |= 4;
if (styles[m]->centroidstressflag & CENTROID_NOTAVAIL) centroidstressflag |= CENTROID_NOTAVAIL;
}
single_enable = (single_enable == nstyles) ? 1 : 0;
respa_enable = (respa_enable == nstyles) ? 1 : 0;