ICODE-ADC/lammps
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restore modern API usage

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This commit is contained in:
Axel Kohlmeyer
2022-04-08 21:18:28 -04:00
parent 093667799d
commit 375062d02c
1 changed files with 3 additions and 10 deletions
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13
src/MDI/mdi_engine.cpp
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@ -105,16 +105,9 @@ MDIEngine::MDIEngine(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
id_press = utils::strdup(std::string("MDI_ENGINE") + "_press");
modify->add_compute(fmt::format("{} all pressure NULL virial", id_press));
int icompute_ke = modify->find_compute(id_ke);
int icompute_pe = modify->find_compute(id_pe);
int icompute_press = modify->find_compute(id_press);
ke = modify->compute[icompute_ke];
pe = modify->compute[icompute_pe];
press = modify->compute[icompute_press];
//pe = modify->get_compute_by_id("thermo_pe");
//press = modify->get_compute_by_id("thermo_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);
// irregular class used if >COORDS change dramatically