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energy/virial flags with CENTROID enum

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This commit is contained in:
Steve Plimpton
2020-11-18 12:17:14 -07:00
parent 35035189e6
commit 0876684780
74 changed files with 362 additions and 262 deletions
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36
src/pair_hybrid.cpp
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@ -29,7 +29,6 @@
#include "suffix.h"
using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
@ -42,10 +41,6 @@ PairHybrid::PairHybrid(LAMMPS *lmp) : Pair(lmp),
outerflag = 0;
respaflag = 0;
// assume pair hybrid always supports centroid atomic stress,
// so that cflag_atom gets set when needed
centroidstressflag = CENTROID_AVAIL;
}
/* ---------------------------------------------------------------------- */
@ -95,12 +90,13 @@ void PairHybrid::compute(int eflag, int vflag)
{
int i,j,m,n;
// if no_virial_fdotr_compute is set and global component of
// incoming vflag = VIRIAL_FDOTR, then
// reset vflag as if global component were VIRIAL_PAIR
// check if no_virial_fdotr_compute is set and global component of
// incoming vflag = VIRIAL_FDOTR
// if so, reset vflag as if global component were VIRIAL_PAIR
// necessary since one or more sub-styles cannot compute virial as F dot r
if (no_virial_fdotr_compute && (vflag & VIRIAL_FDOTR)) vflag = VIRIAL_PAIR | (vflag & ~VIRIAL_FDOTR);
if (no_virial_fdotr_compute && (vflag & VIRIAL_FDOTR))
vflag = VIRIAL_PAIR | (vflag & ~VIRIAL_FDOTR);
ev_init(eflag,vflag);
@ -165,10 +161,13 @@ void PairHybrid::compute(int eflag, int vflag)
for (j = 0; j < 6; j++)
vatom[i][j] += vatom_substyle[i][j];
}
// substyles may be CENTROID_SAME or CENTROID_AVAIL
if (cvflag_atom) {
n = atom->nlocal;
if (force->newton_pair) n += atom->nghost;
if (styles[m]->centroidstressflag & CENTROID_AVAIL) {
if (styles[m]->centroidstressflag == CENTROID_AVAIL) {
double **cvatom_substyle = styles[m]->cvatom;
for (i = 0; i < n; i++)
for (j = 0; j < 9; j++)
@ -386,6 +385,7 @@ void PairHybrid::flags()
compute_flag = 0;
respa_enable = 0;
restartinfo = 0;
for (m = 0; m < nstyles; m++) {
if (styles[m]->single_enable) ++single_enable;
if (styles[m]->respa_enable) ++respa_enable;
@ -401,12 +401,26 @@ 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 & CENTROID_NOTAVAIL) centroidstressflag |= CENTROID_NOTAVAIL;
}
single_enable = (single_enable == nstyles) ? 1 : 0;
respa_enable = (respa_enable == nstyles) ? 1 : 0;
restartinfo = (restartinfo == nstyles) ? 1 : 0;
init_svector();
// set centroidstressflag for pair hybrid
// set to CENTROID_NOTAVAIL if any substyle is NOTAVAIL
// else set to CENTROID_AVAIL if any substyle is AVAIL
// else set to CENTROID_SAME if all substyles are SAME
centroidstressflag = CENTROID_SAME;
for (m = 0; m < nstyles; m++) {
if (styles[m]->centroidstressflag == CENTROID_NOTAVAIL)
centroidstressflag == CENTROID_NOTAVAIL;
if (centroidstyle == CENTROID_SAME &&
styles[m]->centroidstressflag == CENTROID_AVAIL)
centroidstressflag == CENTROID_AVAIL;
}
}
/* ----------------------------------------------------------------------