ICODE-ADC/lammps
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more use of modernized APIs

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This commit is contained in:
Axel Kohlmeyer
2022-03-16 15:24:42 -04:00
parent 7e2fef096f
commit 6d070c7043
12 changed files with 117 additions and 156 deletions
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9
src/compute_msd.cpp
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@ -113,8 +113,8 @@ ComputeMSD::~ComputeMSD()
if (modify->nfix) modify->delete_fix(id_fix);
delete [] id_fix;
delete [] vector;
delete[] id_fix;
delete[] vector;
}
/* ---------------------------------------------------------------------- */
@ -123,9 +123,8 @@ void ComputeMSD::init()
{
// set fix which stores reference atom coords
int ifix = modify->find_fix(id_fix);
if (ifix < 0) error->all(FLERR,"Could not find compute msd fix ID");
fix = (FixStore *) modify->fix[ifix];
fix = (FixStore *) 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