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more use of modernized APIs

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This commit is contained in:
Axel Kohlmeyer
2022-03-16 15:24:42 -04:00
parent 7e2fef096f
commit 6d070c7043
12 changed files with 117 additions and 156 deletions
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10
src/compute_pressure.cpp
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@ -195,8 +195,8 @@ void ComputePressure::init()
if (improperflag && force->improper) nvirial++;
}
if (fixflag)
for (int i = 0; i < modify->nfix; i++)
if (modify->fix[i]->thermo_virial) nvirial++;
for (auto &ifix : modify->get_fix_list())
if (ifix->thermo_virial) nvirial++;
if (nvirial) {
vptr = new double*[nvirial];
@ -214,9 +214,9 @@ void ComputePressure::init()
if (improperflag && force->improper)
vptr[nvirial++] = force->improper->virial;
if (fixflag)
for (int i = 0; i < modify->nfix; i++)
if (modify->fix[i]->virial_global_flag && modify->fix[i]->thermo_virial)
vptr[nvirial++] = modify->fix[i]->virial;
for (auto &ifix : modify->get_fix_list())
if (ifix->virial_global_flag && ifix->thermo_virial)
vptr[nvirial++] = ifix->virial;
}
// flag Kspace contribution separately, since not summed across procs