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Merge branch 'upstream' into dielectric-updates

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This commit is contained in:
Trung Nguyen
2022-12-25 15:13:46 -06:00
parent f091233d7d 07fe2fa29d
commit 652c237b5e
4218 changed files with 188014 additions and 28904 deletions
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13
src/atom.cpp
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@ -2,7 +2,7 @@
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
https://www.lammps.org/, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
LAMMPS development team: developers@lammps.org
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
@ -680,7 +680,8 @@ void Atom::create_avec(const std::string &style, int narg, char **arg, int trysu
if (sflag) {
std::string estyle = style + "/";
if (sflag == 1) estyle += lmp->suffix;
else estyle += lmp->suffix2;
else if (sflag == 2) estyle += lmp->suffix2;
else if (sflag == 3) estyle += lmp->non_pair_suffix();
atom_style = utils::strdup(estyle);
} else {
atom_style = utils::strdup(style);
@ -704,9 +705,9 @@ void Atom::create_avec(const std::string &style, int narg, char **arg, int trysu
AtomVec *Atom::new_avec(const std::string &style, int trysuffix, int &sflag)
{
if (trysuffix && lmp->suffix_enable) {
if (lmp->suffix) {
sflag = 1;
std::string estyle = style + "/" + lmp->suffix;
if (lmp->non_pair_suffix()) {
sflag = 1 + 2*lmp->pair_only_flag;
std::string estyle = style + "/" + lmp->non_pair_suffix();
if (avec_map->find(estyle) != avec_map->end()) {
AtomVecCreator &avec_creator = (*avec_map)[estyle];
return avec_creator(lmp);
@ -2470,7 +2471,7 @@ void Atom::setup_sort_bins()
/* ----------------------------------------------------------------------
register a callback to a fix so it can manage atom-based arrays
happens when fix is created
flag = 0 for grow, 1 for restart, 2 for border comm
flag = Atom::GROW for grow, Atom::RESTART for restart, Atom::BORDER for border comm
------------------------------------------------------------------------- */
void Atom::add_callback(int flag)