ICODE-ADC/lammps
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adapt all users of FixStore to use FixStoreGlobal or FixStorePeratom

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This commit is contained in:
Axel Kohlmeyer
2022-08-04 11:33:14 -04:00
parent 63fc9fcc62
commit 6c32058728
35 changed files with 203 additions and 214 deletions
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8
src/compute_displace_atom.cpp
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@ -17,7 +17,7 @@
#include "atom.h"
#include "domain.h"
#include "error.h"
#include "fix_store.h"
#include "fix_store_peratom.h"
#include "group.h"
#include "input.h"
#include "memory.h"
@ -74,8 +74,8 @@ ComputeDisplaceAtom::ComputeDisplaceAtom(LAMMPS *lmp, int narg, char **arg) :
// id = compute-ID + COMPUTE_STORE, fix group = compute group
id_fix = utils::strdup(std::string(id) + "_COMPUTE_STORE");
fix = dynamic_cast<FixStore *>( modify->add_fix(fmt::format("{} {} STORE peratom 1 3",
id_fix, group->names[igroup])));
fix = dynamic_cast<FixStorePeratom *>(
modify->add_fix(fmt::format("{} {} STORE/PERATOM 1 3", id_fix, group->names[igroup])));
// calculate xu,yu,zu for fix store array
// skip if reset from restart file
@ -120,7 +120,7 @@ void ComputeDisplaceAtom::init()
{
// set fix which stores original atom coords
fix = dynamic_cast<FixStore *>( modify->get_fix_by_id(id_fix));
fix = dynamic_cast<FixStorePeratom *>(modify->get_fix_by_id(id_fix));
if (!fix) error->all(FLERR,"Could not find compute displace/atom fix with ID {}", id_fix);
if (refreshflag) {