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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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11
src/compute_msd.cpp
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@ -16,7 +16,7 @@
#include "atom.h"
#include "domain.h"
#include "error.h"
#include "fix_store.h"
#include "fix_store_peratom.h"
#include "group.h"
#include "modify.h"
#include "update.h"
@ -27,7 +27,8 @@ using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
ComputeMSD::ComputeMSD(LAMMPS *lmp, int narg, char **arg) : Compute(lmp, narg, arg), id_fix(nullptr)
ComputeMSD::ComputeMSD(LAMMPS *lmp, int narg, char **arg)
: Compute(lmp, narg, arg), id_fix(nullptr)
{
if (narg < 3) error->all(FLERR, "Illegal compute msd command");
@ -63,8 +64,8 @@ ComputeMSD::ComputeMSD(LAMMPS *lmp, int narg, char **arg) : Compute(lmp, narg, a
// id = compute-ID + COMPUTE_STORE, fix group = compute group
id_fix = utils::strdup(id + std::string("_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
@ -127,7 +128,7 @@ void ComputeMSD::init()
{
// set fix which stores reference 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 msd fix with ID {}", id_fix);
// nmsd = # of atoms in group