ICODE-ADC/lammps
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refactor group access, enable and apply clang-format

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This commit is contained in:
Axel Kohlmeyer
2022-04-14 22:01:48 -04:00
parent 4b400fb4a6
commit 69d9c5187e
187 changed files with 3016 additions and 2927 deletions
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6
src/compute_msd.cpp
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@ -63,8 +63,8 @@ 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<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
@ -127,7 +127,7 @@ void ComputeMSD::init()
{
// set fix which stores reference atom coords
fix = dynamic_cast<FixStore *>( modify->get_fix_by_id(id_fix));
fix = dynamic_cast<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