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port mdi/engine command to new fix accessor API

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This commit is contained in:
Axel Kohlmeyer
2021-10-18 06:50:28 -04:00
parent 11a4920b30
commit dd2ff737f1
1 changed files with 7 additions and 11 deletions
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18
src/MDI/mdi_engine.cpp
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@ -20,8 +20,8 @@
#include "atom.h"
#include "error.h"
#include "integrate.h"
#include "fix_mdi_engine.h"
#include "integrate.h"
#include "mdi.h"
#include "min.h"
#include "modify.h"
@ -176,17 +176,13 @@ void MDIEngine::command(int narg, char ** /*arg*/)
// if the mdi/engine fix is not already present, add it now
int ifix = modify->find_fix_by_style("mdi/engine");
bool added_mdi_engine_fix = false;
if (ifix < 0) {
modify->add_fix("MDI_ENGINE_INTERNAL all mdi/engine");
auto fixes = modify->get_fix_by_style("mdi/engine");
if (fixes.size() == 0) {
added_mdi_engine_fix = true;
}
// identify the mdi_engine fix
ifix = modify->find_fix_by_style("mdi/engine");
mdi_fix = static_cast<FixMDIEngine *>(modify->fix[ifix]);
mdi_fix = (FixMDIEngine *) modify->add_fix("MDI_ENGINE_INTERNAL all mdi/engine");
} else
mdi_fix = (FixMDIEngine *) fixes.front();
// check that LAMMPS is setup as a compatible MDI engine
@ -224,7 +220,7 @@ void MDIEngine::command(int narg, char ** /*arg*/)
error->all(FLERR, "MDI node exited with invalid command: {}", command);
}
// remove mdi/engine fix that mdi/engine instantiated
// remove mdi/engine fix if instantiated here by mdi/engine
if (added_mdi_engine_fix) modify->delete_fix("MDI_ENGINE_INTERNAL");
}