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

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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
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12
src/BPM/atom_vec_bpm_sphere.cpp
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@ -17,7 +17,6 @@
#include "comm.h"
#include "error.h"
#include "fix.h"
#include "fix_adapt.h"
#include "math_const.h"
#include "modify.h"
@ -99,14 +98,9 @@ void AtomVecBPMSphere::init()
// check if optional radvary setting should have been set to 1
for (auto ifix : modify->get_fix_by_style("^adapt")) {
if (radvary == 0) {
if ((strcmp(ifix->style, "adapt") == 0) && (dynamic_cast<FixAdapt *>(ifix)->diamflag))
error->all(FLERR, "Fix adapt changes atom radii but atom_style bpm/sphere is not dynamic");
// cannot properly check for fix adapt/fep since its header is optional
if ((strcmp(ifix->style, "adapt/fep") == 0) && (comm->me == 0))
error->warning(
FLERR, "Fix adapt/fep may change atom radii but atom_style bpm/sphere is not dynamic");
}
if (ifix->diam_flag && (radvary == 0))
error->all(FLERR, "Fix {} changes atom radii but atom_style bpm/sphere is not dynamic",
ifix->style);
}
}

9
src/FEP/fix_adapt_fep.cpp
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@ -82,7 +82,6 @@ FixAdaptFEP::FixAdaptFEP(LAMMPS *lmp, int narg, char **arg) :
// parse keywords
nadapt = 0;
diamflag = 0;
chgflag = 0;
iarg = 4;
@ -114,7 +113,7 @@ FixAdaptFEP::FixAdaptFEP(LAMMPS *lmp, int narg, char **arg) :
adapt[nadapt].which = ATOM;
if (strcmp(arg[iarg+1],"diameter") == 0) {
adapt[nadapt].aparam = DIAMETER;
diamflag = 1;
diam_flag = 1;
} else if (strcmp(arg[iarg+1],"charge") == 0) {
adapt[nadapt].aparam = CHARGE;
chgflag = 1;
@ -201,7 +200,7 @@ int FixAdaptFEP::setmask()
void FixAdaptFEP::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
@ -209,7 +208,7 @@ void FixAdaptFEP::post_constructor()
id_fix_diam = nullptr;
id_fix_chg = nullptr;
if (diamflag) {
if (diam_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])));
@ -513,7 +512,7 @@ void FixAdaptFEP::restore_settings()
*kspace_scale = 1.0;
} else if (ad->which == ATOM) {
if (diamflag) {
if (diam_flag) {
double density;
double *vec = fix_diam->vstore;

1
src/FEP/fix_adapt_fep.h
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@ -26,7 +26,6 @@ namespace LAMMPS_NS {
class FixAdaptFEP : public Fix {
public:
int diamflag; // 1 if atom diameters will vary, for AtomVecGranular
int chgflag;
FixAdaptFEP(class LAMMPS *, int, char **);

15
src/atom_vec_sphere.cpp
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@ -16,8 +16,6 @@
#include "atom.h"
#include "error.h"
#include "fix.h"
#include "fix_adapt.h"
#include "fix_adapt_fep.h"
#include "math_const.h"
#include "modify.h"
@ -90,16 +88,9 @@ void AtomVecSphere::init()
// check if optional radvary setting should have been set to 1
for (auto &ifix : modify->get_fix_by_style("^adapt")) {
if (utils::strmatch(ifix->style, "^adapt$")) {
auto fix = dynamic_cast<FixAdapt *>(ifix);
if (fix && fix->diamflag && radvary == 0)
error->all(FLERR, "Fix adapt changes particle radii but atom_style sphere is not dynamic");
}
if (utils::strmatch(ifix->style, "^adapt/fep$")) {
auto fix = dynamic_cast<FixAdaptFEP *>(ifix);
if (fix && fix->diamflag && radvary == 0)
error->all(FLERR, "Fix adapt/fep changes particle radii but atom_style sphere is not dynamic");
}
if (ifix->diam_flag && (radvary == 0))
error->all(FLERR, "Fix {} changes atom radii but atom_style sphere is not dynamic",
ifix->style);
}
}

1
src/fix.cpp
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@ -79,6 +79,7 @@ Fix::Fix(LAMMPS *lmp, int /*narg*/, char **arg) :
maxexchange_dynamic = 0;
pre_exchange_migrate = 0;
stores_ids = 0;
diam_flag = 0;
scalar_flag = vector_flag = array_flag = 0;
peratom_flag = local_flag = pergrid_flag = 0;

1
src/fix.h
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@ -79,6 +79,7 @@ class Fix : protected Pointers {
int maxexchange_dynamic; // 1 if fix sets maxexchange dynamically
int pre_exchange_migrate; // 1 if fix migrates atoms in pre_exchange()
int stores_ids; // 1 if fix stores atom IDs
int diam_flag; // 1 if fix may change partical diameter
int scalar_flag; // 0/1 if compute_scalar() function exists
int vector_flag; // 0/1 if compute_vector() function exists

11
src/fix_adapt.cpp
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@ -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;

1
src/fix_adapt.h
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@ -26,7 +26,6 @@ namespace LAMMPS_NS {
class FixAdapt : public Fix {
public:
int diamflag; // 1 if atom diameters will vary, for AtomVecGranular
int chgflag;
FixAdapt(class LAMMPS *, int, char **);