ICODE-ADC/lammps
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refactor/simplify code due to changes in Modify

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This commit is contained in:
Axel Kohlmeyer
2021-08-06 21:30:32 -04:00
parent f23b04f9b6
commit 68c15ebf04
11 changed files with 43 additions and 79 deletions
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21
src/compute_msd.cpp
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@ -14,16 +14,15 @@
#include "compute_msd.h"
#include <cstring>
#include "atom.h"
#include "update.h"
#include "group.h"
#include "domain.h"
#include "modify.h"
#include "fix_store.h"
#include "error.h"
#include "fix_store.h"
#include "group.h"
#include "modify.h"
#include "update.h"
#include <cstring>
using namespace LAMMPS_NS;
@ -66,13 +65,9 @@ ComputeMSD::ComputeMSD(LAMMPS *lmp, int narg, char **arg) :
// create a new fix STORE style for reference positions
// id = compute-ID + COMPUTE_STORE, fix group = compute group
std::string fixcmd = id + std::string("_COMPUTE_STORE");
id_fix = new char[fixcmd.size()+1];
strcpy(id_fix,fixcmd.c_str());
fixcmd += fmt::format(" {} STORE peratom 1 3",group->names[igroup]);
modify->add_fix(fixcmd);
fix = (FixStore *) modify->fix[modify->nfix-1];
id_fix = utils::strdup(id + std::string("_COMPUTE_STORE"));
fix = (FixStore *) 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