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single_enable and respa_enable may only be set if *all* styles support it.

This commit is contained in:
Axel Kohlmeyer 2020-06-23 06:51:10 -04:00
parent 516a31796e
commit fae96f07d9
No known key found for this signature in database
GPG Key ID: D9B44E93BF0C375A
1 changed files with 7 additions and 4 deletions
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11
src/pair_hybrid.cpp
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@ -369,8 +369,8 @@ void PairHybrid::flags()
styles[m]->comm_reverse_off); styles[m]->comm_reverse_off);
} }
// single_enable = 1 if any sub-style is set // single_enable = 1 if all sub-styles are set
// respa_enable = 1 if any sub-style is set // respa_enable = 1 if all sub-styles are set
// manybody_flag = 1 if any sub-style is set // manybody_flag = 1 if any sub-style is set
// no_virial_fdotr_compute = 1 if any sub-style is set // no_virial_fdotr_compute = 1 if any sub-style is set
// ghostneigh = 1 if any sub-style is set // ghostneigh = 1 if any sub-style is set
@ -380,9 +380,10 @@ void PairHybrid::flags()
single_enable = 0; single_enable = 0;
compute_flag = 0; compute_flag = 0;
respa_enable = 0;
for (m = 0; m < nstyles; m++) { for (m = 0; m < nstyles; m++) {
if (styles[m]->single_enable) single_enable = 1; if (styles[m]->single_enable) ++single_enable;
if (styles[m]->respa_enable) respa_enable = 1; if (styles[m]->respa_enable) ++respa_enable;
if (styles[m]->manybody_flag) manybody_flag = 1; if (styles[m]->manybody_flag) manybody_flag = 1;
if (styles[m]->no_virial_fdotr_compute) no_virial_fdotr_compute = 1; if (styles[m]->no_virial_fdotr_compute) no_virial_fdotr_compute = 1;
if (styles[m]->ghostneigh) ghostneigh = 1; if (styles[m]->ghostneigh) ghostneigh = 1;
@ -396,6 +397,8 @@ void PairHybrid::flags()
if (styles[m]->compute_flag) compute_flag = 1; if (styles[m]->compute_flag) compute_flag = 1;
if (styles[m]->centroidstressflag & 4) centroidstressflag |= 4; if (styles[m]->centroidstressflag & 4) centroidstressflag |= 4;
} }
single_enable = (single_enable == nstyles) ? 1 : 0;
respa_enable = (respa_enable == nstyles) ? 1 : 0;
init_svector(); init_svector();
} }