ICODE-ADC/lammps
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simplify

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This commit is contained in:
Axel Kohlmeyer
2022-04-08 21:21:36 -04:00
parent 81933b7972
commit 5ff42d8993
1 changed files with 3 additions and 7 deletions
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10
src/MDI/mdi_engine.cpp
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@ -97,17 +97,13 @@ MDIEngine::MDIEngine(LAMMPS *_lmp, int narg, char ** /*arg*/) : Pointers(_lmp)
// pressure compute only calculates virial, no kinetic term
id_ke = utils::strdup(std::string("MDI_ENGINE") + "_ke");
modify->add_compute(fmt::format("{} all ke", id_ke));
ke = modify->add_compute(fmt::format("{} all ke", id_ke));
id_pe = utils::strdup(std::string("MDI_ENGINE") + "_pe");
modify->add_compute(fmt::format("{} all pe", id_pe));
pe = modify->add_compute(fmt::format("{} all pe", id_pe));
id_press = utils::strdup(std::string("MDI_ENGINE") + "_press");
modify->add_compute(fmt::format("{} all pressure NULL virial", id_press));
ke = modify->get_compute_by_id(id_ke);
pe = modify->get_compute_by_id(id_pe);
press = modify->get_compute_by_id(id_press);
press = modify->add_compute(fmt::format("{} all pressure NULL virial", id_press));
// irregular class used if >COORDS change dramatically