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add support to fix adapt for angle coeffs

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This commit is contained in:
Steve Plimpton
2022-04-21 17:00:11 -06:00
parent aebbd04297
commit 3f3c481554
14 changed files with 202 additions and 57 deletions
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102
src/fix_adapt.cpp
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@ -14,6 +14,7 @@
#include "fix_adapt.h"
#include "angle.h"
#include "atom.h"
#include "bond.h"
#include "domain.h"
@ -38,7 +39,7 @@ using namespace LAMMPS_NS;
using namespace FixConst;
using namespace MathConst;
enum{PAIR,KSPACE,ATOM,BOND};
enum{PAIR,KSPACE,ATOM,BOND,ANGLE};
enum{DIAMETER,CHARGE};
/* ---------------------------------------------------------------------- */
@ -75,6 +76,10 @@ nadapt(0), id_fix_diam(nullptr), id_fix_chg(nullptr), adapt(nullptr)
if (iarg+5 > narg) error->all(FLERR,"Illegal fix adapt command");
nadapt++;
iarg += 5;
} else if (strcmp(arg[iarg],"angle") == 0) {
if (iarg+5 > narg) error->all(FLERR,"Illegal fix adapt command");
nadapt++;
iarg += 5;
} else break;
}
@ -119,6 +124,20 @@ nadapt(0), id_fix_diam(nullptr), id_fix_chg(nullptr), adapt(nullptr)
nadapt++;
iarg += 5;
} else if (strcmp(arg[iarg],"angle") == 0) {
if (iarg+5 > narg) error->all(FLERR, "Illegal fix adapt command");
adapt[nadapt].which = ANGLE;
adapt[nadapt].angle = nullptr;
adapt[nadapt].astyle = utils::strdup(arg[iarg+1]);
adapt[nadapt].aparam = utils::strdup(arg[iarg+2]);
utils::bounds(FLERR,arg[iarg+3],1,atom->nangletypes,
adapt[nadapt].ilo,adapt[nadapt].ihi,error);
if (utils::strmatch(arg[iarg+4],"^v_")) {
adapt[nadapt].var = utils::strdup(arg[iarg+4]+2);
} else error->all(FLERR,"Illegal fix adapt command");
nadapt++;
iarg += 5;
} else if (strcmp(arg[iarg],"kspace") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal fix adapt command");
adapt[nadapt].which = KSPACE;
@ -133,12 +152,12 @@ nadapt(0), id_fix_diam(nullptr), id_fix_chg(nullptr), adapt(nullptr)
adapt[nadapt].which = ATOM;
if (strcmp(arg[iarg+1],"diameter") == 0 ||
strcmp(arg[iarg+1],"diameter/disc") == 0) {
adapt[nadapt].aparam = DIAMETER;
adapt[nadapt].atomparam = DIAMETER;
diamflag = 1;
discflag = 0;
if (strcmp(arg[iarg+1],"diameter/disc") == 0) discflag = 1;
} else if (strcmp(arg[iarg+1],"charge") == 0) {
adapt[nadapt].aparam = CHARGE;
adapt[nadapt].atomparam = CHARGE;
chgflag = 1;
} else error->all(FLERR,"Illegal fix adapt command");
if (utils::strmatch(arg[iarg+2],"^v_")) {
@ -191,6 +210,13 @@ nadapt(0), id_fix_diam(nullptr), id_fix_chg(nullptr), adapt(nullptr)
for (int m = 0; m < nadapt; ++m)
if (adapt[m].which == BOND)
memory->create(adapt[m].vector_orig,n+1,"adapt:vector_orig");
// allocate angle style arrays:
n = atom->nbondtypes;
for (int m = 0; m < nadapt; ++m)
if (adapt[m].which == ANGLE)
memory->create(adapt[m].vector_orig,n+1,"adapt:vector_orig");
}
/* ---------------------------------------------------------------------- */
@ -207,6 +233,10 @@ FixAdapt::~FixAdapt()
delete [] adapt[m].bstyle;
delete [] adapt[m].bparam;
memory->destroy(adapt[m].vector_orig);
} else if (adapt[m].which == ANGLE) {
delete [] adapt[m].astyle;
delete [] adapt[m].aparam;
memory->destroy(adapt[m].vector_orig);
}
}
delete [] adapt;
@ -357,6 +387,7 @@ void FixAdapt::init()
}
delete [] pstyle;
} else if (ad->which == BOND) {
ad->bond = nullptr;
anybond = 1;
@ -383,13 +414,39 @@ void FixAdapt::init()
delete [] bstyle;
} else if (ad->which == ANGLE) {
ad->angle = nullptr;
anyangle = 1;
char *astyle = utils::strdup(ad->astyle);
if (lmp->suffix_enable)
ad->angle = force->angle_match(fmt::format("{}/{}",astyle,lmp->suffix));
if (ad->angle == nullptr) ad->angle = force->angle_match(astyle);
if (ad->angle == nullptr )
error->all(FLERR,"Fix adapt angle style does not exist");
void *ptr = ad->angle->extract(ad->aparam,ad->bdim);
if (ptr == nullptr)
error->all(FLERR,"Fix adapt angle style param not supported");
// for angle styles, use a vector
if (ad->adim == 1) ad->vector = (double *) ptr;
if (utils::strmatch(force->angle_style,"^hybrid"))
error->all(FLERR,"Fix adapt does not support angle_style hybrid");
delete [] astyle;
} else if (ad->which == KSPACE) {
if (force->kspace == nullptr)
error->all(FLERR,"Fix adapt kspace style does not exist");
kspace_scale = (double *) force->kspace->extract("scale");
} else if (ad->which == ATOM) {
if (ad->aparam == DIAMETER) {
if (ad->atomparam == DIAMETER) {
if (!atom->radius_flag)
error->all(FLERR,"Fix adapt requires atom attribute diameter");
if (!atom->rmass_flag)
@ -398,7 +455,7 @@ void FixAdapt::init()
error->all(FLERR,"Fix adapt requires 2d simulation");
if (!restart_reset) previous_diam_scale = 1.0;
}
if (ad->aparam == CHARGE) {
if (ad->atomparam == CHARGE) {
if (!atom->q_flag)
error->all(FLERR,"Fix adapt requires atom attribute charge");
if (!restart_reset) previous_chg_scale = 1.0;
@ -408,7 +465,7 @@ void FixAdapt::init()
if (restart_reset) restart_reset = 0;
// make copy of original pair/bond array values
// make copy of original pair/bond/angle array values
for (int m = 0; m < nadapt; m++) {
Adapt *ad = &adapt[m];
@ -422,6 +479,10 @@ void FixAdapt::init()
} else if (ad->which == BOND && ad->bdim == 1) {
for (i = ad->ilo; i <= ad->ihi; ++i )
ad->vector_orig[i] = ad->vector[i];
} else if (ad->which == ANGLE && ad->adim == 1) {
for (i = ad->ilo; i <= ad->ihi; ++i )
ad->vector_orig[i] = ad->vector[i];
}
}
@ -483,7 +544,7 @@ void FixAdapt::post_run()
}
/* ----------------------------------------------------------------------
change pair,kspace,atom parameters based on variable evaluation
change pair,bond,angle,kspace,atom parameters based on variable evaluation
------------------------------------------------------------------------- */
void FixAdapt::change_settings()
@ -527,6 +588,18 @@ void FixAdapt::change_settings()
ad->vector[i] = value;
}
// set angle type array values:
} else if (ad->which == ANGLE) {
if (ad->adim == 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) {
@ -540,7 +613,7 @@ void FixAdapt::change_settings()
// also reset rmass to new value assuming density remains constant
// for scaleflag, previous_diam_scale is the scale factor on previous step
if (ad->aparam == DIAMETER) {
if (ad->atomparam == DIAMETER) {
double scale;
double *radius = atom->radius;
double *rmass = atom->rmass;
@ -567,7 +640,7 @@ void FixAdapt::change_settings()
// reset charge to new value, for both owned and ghost atoms
// for scaleflag, previous_chg_scale is the scale factor on previous step
} else if (ad->aparam == CHARGE) {
} else if (ad->atomparam == CHARGE) {
double scale;
double *q = atom->q;
int *mask = atom->mask;
@ -591,7 +664,7 @@ void FixAdapt::change_settings()
modify->addstep_compute(update->ntimestep + nevery);
// re-initialize pair styles if any PAIR settings were changed
// ditto for bond styles if any BOND settings were changed
// ditto for bond/angle styles if any BOND/ANGLE settings were changed
// this resets other coeffs that may depend on changed values,
// and also offset and tail corrections
// we must call force->pair->reinit() instead of the individual
@ -601,6 +674,7 @@ void FixAdapt::change_settings()
if (anypair) force->pair->reinit();
if (anybond) force->bond->reinit();
if (anyangle) force->angle->reinit();
// reset KSpace charges if charges have changed
@ -624,7 +698,13 @@ void FixAdapt::restore_settings()
}
} else if (ad->which == BOND) {
if (ad->pdim == 1) {
if (ad->bdim == 1) {
for (int i = ad->ilo; i <= ad->ihi; i++)
ad->vector[i] = ad->vector_orig[i];
}
} else if (ad->which == ANGLE) {
if (ad->adim == 1) {
for (int i = ad->ilo; i <= ad->ihi; i++)
ad->vector[i] = ad->vector_orig[i];
}