ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

move diamflag from fix adapt and adapt/fep to base class for cleaner code

Browse Source
This commit is contained in:
Axel Kohlmeyer
2023-07-17 22:17:05 -04:00
parent dba4d9ebbc
commit 1057fa9b00
8 changed files with 17 additions and 34 deletions
Download Patch File Download Diff File Expand all files Collapse all files

11
src/fix_adapt.cpp
View File

@ -90,7 +90,6 @@ FixAdapt::FixAdapt(LAMMPS *lmp, int narg, char **arg) :
// parse keywords
nadapt = 0;
diamflag = 0;
chgflag = 0;
iarg = 4;
@ -149,7 +148,7 @@ FixAdapt::FixAdapt(LAMMPS *lmp, int narg, char **arg) :
if (strcmp(arg[iarg+1],"diameter") == 0 ||
strcmp(arg[iarg+1],"diameter/disc") == 0) {
adapt[nadapt].atomparam = DIAMETER;
diamflag = 1;
diam_flag = 1;
discflag = 0;
if (strcmp(arg[iarg+1],"diameter/disc") == 0) discflag = 1;
} else if (strcmp(arg[iarg+1],"charge") == 0) {
@ -190,7 +189,7 @@ FixAdapt::FixAdapt(LAMMPS *lmp, int narg, char **arg) :
// then previous step scale factors are written to restart file
// initialize them here in case one is used and other is never defined
if (scaleflag && (diamflag || chgflag)) restart_global = 1;
if (scaleflag && (diam_flag || chgflag)) restart_global = 1;
previous_diam_scale = previous_chg_scale = 1.0;
// allocate pair style arrays
@ -260,7 +259,7 @@ int FixAdapt::setmask()
void FixAdapt::post_constructor()
{
if (!resetflag) return;
if (!diamflag && !chgflag) return;
if (!diam_flag && !chgflag) return;
// new id = fix-ID + FIX_STORE_ATTRIBUTE
// new fix group = group for this fix
@ -268,7 +267,7 @@ void FixAdapt::post_constructor()
id_fix_diam = nullptr;
id_fix_chg = nullptr;
if (diamflag && atom->radius_flag) {
if (diam_flag && atom->radius_flag) {
id_fix_diam = utils::strdup(id + std::string("_FIX_STORE_DIAM"));
fix_diam = dynamic_cast<FixStoreAtom *>(
modify->add_fix(fmt::format("{} {} STORE/ATOM 1 0 0 1", id_fix_diam,group->names[igroup])));
@ -707,7 +706,7 @@ void FixAdapt::restore_settings()
*kspace_scale = 1.0;
} else if (ad->which == ATOM) {
if (diamflag) {
if (diam_flag) {
double scale;
double *vec = fix_diam->vstore;