ICODE-ADC/lammps
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must not forget to generate compute ids and store them.

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This commit is contained in:
Axel Kohlmeyer
2020-06-26 15:42:37 -04:00
parent 1ea0eca2a5
commit a5651acb49
8 changed files with 52 additions and 75 deletions
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8
src/compute_displace_atom.cpp
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@ -73,8 +73,12 @@ ComputeDisplaceAtom::ComputeDisplaceAtom(LAMMPS *lmp, int narg, char **arg) :
// create a new fix STORE style
// id = compute-ID + COMPUTE_STORE, fix group = compute group
modify->add_fix(fmt::format("{}_COMPUTE_STORE {} STORE peratom 1 3",
id,group->names[igroup]));
std::string cmd = id + std::string("_COMPUTE_STORE");
id_fix = new char[cmd.size()+1];
strcpy(id_fix,cmd.c_str());
cmd += fmt::format(" {} STORE peratom 1 3", group->names[igroup]);
modify->add_fix(cmd);
fix = (FixStore *) modify->fix[modify->nfix-1];
// calculate xu,yu,zu for fix store array