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implement the actual code to adapt improper parameters in fix_adapt.cpp

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This commit is contained in:
Evangelos Voyiatzis
2025-02-09 14:26:28 +02:00
committed by GitHub
parent 49b5e89258
commit e4a16556db
1 changed files with 90 additions and 2 deletions
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92
src/fix_adapt.cpp
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@ -50,7 +50,7 @@ enum{DIAMETER, CHARGE};
FixAdapt::FixAdapt(LAMMPS *lmp, int narg, char **arg) :
Fix(lmp, narg, arg), nadapt(0), anypair(0), anybond(0), anyangle(0),
id_fix_diam(nullptr), id_fix_chg(nullptr), adapt(nullptr)
anyimproper(0), id_fix_diam(nullptr), id_fix_chg(nullptr), adapt(nullptr)
{
if (narg < 5) utils::missing_cmd_args(FLERR,"fix adapt", error);
nevery = utils::inumeric(FLERR,arg[3],false,lmp);
@ -85,6 +85,10 @@ FixAdapt::FixAdapt(LAMMPS *lmp, int narg, char **arg) :
if (iarg+5 > narg) utils::missing_cmd_args(FLERR,"fix adapt angle", error);
nadapt++;
iarg += 5;
} else if (strcmp(arg[iarg],"improper") == 0) {
if (iarg+5 > narg) utils::missing_cmd_args(FLERR,"fix adapt improper", error);
nadapt++;
iarg += 5;
} else break;
}
@ -151,6 +155,19 @@ FixAdapt::FixAdapt(LAMMPS *lmp, int narg, char **arg) :
nadapt++;
iarg += 5;
} else if (strcmp(arg[iarg],"improper") == 0) {
adapt[nadapt].which = IMPROPER;
adapt[nadapt].improper = nullptr;
adapt[nadapt].istyle = utils::strdup(arg[iarg+1]);
adapt[nadapt].iparam = utils::strdup(arg[iarg+2]);
utils::bounds_typelabel(FLERR, arg[iarg+3], 1, atom->nimpropertypes,
adapt[nadapt].ilo, adapt[nadapt].ihi, lmp, Atom::IMPROPER);
if (utils::strmatch(arg[iarg+4],"^v_")) {
adapt[nadapt].var = utils::strdup(arg[iarg+4]+2);
} else error->all(FLERR,"Argument #{} must be variable not {}", iarg+5, arg[iarg+4]);
nadapt++;
iarg += 5;
} else if (strcmp(arg[iarg],"kspace") == 0) {
adapt[nadapt].which = KSPACE;
if (utils::strmatch(arg[iarg+1],"^v_")) {
@ -225,6 +242,13 @@ FixAdapt::FixAdapt(LAMMPS *lmp, int narg, char **arg) :
n = atom->nangletypes;
for (int m = 0; m < nadapt; ++m)
if (adapt[m].which == ANGLE) memory->create(adapt[m].vector_orig,n+1,"adapt:vector_orig");
// allocate improper style arrays:
n = atom->nimpropertypes;
for (int m = 0; m < nadapt; ++m)
if (adapt[m].which == IMPROPER) memory->create(adapt[m].vector_orig,n+1,"adapt:vector_orig");
}
/* ---------------------------------------------------------------------- */
@ -245,6 +269,10 @@ FixAdapt::~FixAdapt()
delete[] adapt[m].astyle;
delete[] adapt[m].aparam;
memory->destroy(adapt[m].vector_orig);
} else if (adapt[m].which == IMPROPER) {
delete[] adapt[m].istyle;
delete[] adapt[m].iparam;
memory->destroy(adapt[m].vector_orig);
}
}
delete[] adapt;
@ -338,6 +366,7 @@ void FixAdapt::init()
anypair = 0;
anybond = 0;
anyangle = 0;
anyimproper = 0;
for (int m = 0; m < nadapt; m++) {
Adapt *ad = &adapt[m];
@ -471,6 +500,40 @@ void FixAdapt::init()
delete[] astyle;
} else if (ad->which == IMPROPER) {
ad->improper = nullptr;
anyimproper = 1;
char *istyle = utils::strdup(ad->istyle);
if (lmp->suffix_enable)
ad->improper = force->improper_match(fmt::format("{}/{}",istyle,lmp->suffix));
if (ad->improper == nullptr) ad->improper = force->improper_match(istyle);
if (ad->improper == nullptr )
error->all(FLERR,"Fix adapt improper style {} does not exist", istyle);
void *ptr = ad->improper->extract(ad->iparam,ad->idim);
if (ptr == nullptr)
error->all(FLERR,"Fix adapt improper style parameter {} not supported", ad->iparam);
// for improper styles, use a vector
if (ad->idim == 1) ad->vector = (double *) ptr;
if (utils::strmatch(force->improper_style,"^hybrid")) {
auto improper = dynamic_cast<ImproperHybrid *>(force->improper);
if (improper) {
for (i = ad->ilo; i <= ad->ihi; i++) {
if (!improper->check_itype(i,istyle))
error->all(FLERR,"Fix adapt type improper range is not valid "
"for improper hybrid sub-style {}", istyle);
}
}
}
delete[] istyle;
} else if (ad->which == KSPACE) {
if (force->kspace == nullptr)
error->all(FLERR,"Fix adapt expected a kspace style but none was defined");
@ -496,7 +559,7 @@ void FixAdapt::init()
if (restart_reset) restart_reset = 0;
// make copy of original pair/bond/angle array values
// make copy of original pair/bond/angle/improper array values
for (int m = 0; m < nadapt; m++) {
Adapt *ad = &adapt[m];
@ -516,6 +579,11 @@ void FixAdapt::init()
ad->vector_orig[i] = ad->vector[i];
}
} else if (ad->which == IMPROPER && ad->idim == 1) {
for (i = ad->ilo; i <= ad->ihi; ++i )
ad->vector_orig[i] = ad->vector[i];
}
}
// fixes that store initial per-atom values
@ -629,6 +697,18 @@ void FixAdapt::change_settings()
ad->vector[i] = value;
}
// set improper type array values:
} else if (ad->which == IMPROPER) {
if (ad->idim == 1) {
if (scaleflag)
for (i = ad->ilo; i <= ad->ihi; ++i )
ad->vector[i] = value*ad->vector_orig[i];
else
for (i = ad->ilo; i <= ad->ihi; ++i )
ad->vector[i] = value;
}
// set kspace scale factor
} else if (ad->which == KSPACE) {
@ -704,6 +784,7 @@ void FixAdapt::change_settings()
if (anypair) force->pair->reinit();
if (anybond) force->bond->reinit();
if (anyangle) force->angle->reinit();
if (anyimproper) force->improper->reinit();
// reset KSpace charges if charges have changed
@ -738,6 +819,12 @@ void FixAdapt::restore_settings()
ad->vector[i] = ad->vector_orig[i];
}
} else if (ad->which == IMPROPER) {
if (ad->idim == 1) {
for (int i = ad->ilo; i <= ad->ihi; i++)
ad->vector[i] = ad->vector_orig[i];
}
} else if (ad->which == KSPACE) {
*kspace_scale = 1.0;
@ -778,6 +865,7 @@ void FixAdapt::restore_settings()
if (anypair) force->pair->reinit();
if (anybond) force->bond->reinit();
if (anyangle) force->angle->reinit();
if (anyimproper) force->improper->reinit();
if (chgflag && force->kspace) force->kspace->qsum_qsq();
}