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improve error message throughout fix adap

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This commit is contained in:
Axel Kohlmeyer
2023-03-20 21:05:11 -04:00
parent ecc6269648
commit 4351ada794
1 changed files with 30 additions and 38 deletions
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68
src/fix_adapt.cpp
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@ -48,9 +48,9 @@ FixAdapt::FixAdapt(LAMMPS *lmp, int narg, char **arg) :
Fix(lmp, narg, arg), nadapt(0), anypair(0), anybond(0), anyangle(0), Fix(lmp, narg, arg), nadapt(0), anypair(0), anybond(0), anyangle(0),
id_fix_diam(nullptr), id_fix_chg(nullptr), adapt(nullptr) id_fix_diam(nullptr), id_fix_chg(nullptr), adapt(nullptr)
{ {
if (narg < 5) error->all(FLERR,"Illegal fix adapt command"); if (narg < 5) utils::missing_cmd_args(FLERR,"fix adapt", error);
nevery = utils::inumeric(FLERR,arg[3],false,lmp); nevery = utils::inumeric(FLERR,arg[3],false,lmp);
if (nevery < 0) error->all(FLERR,"Illegal fix adapt command"); if (nevery < 0) error->all(FLERR,"Illegal fix adapt every value {}", nevery);
dynamic_group_allow = 1; dynamic_group_allow = 1;
create_attribute = 1; create_attribute = 1;
@ -62,29 +62,29 @@ FixAdapt::FixAdapt(LAMMPS *lmp, int narg, char **arg) :
int iarg = 4; int iarg = 4;
while (iarg < narg) { while (iarg < narg) {
if (strcmp(arg[iarg],"pair") == 0) { if (strcmp(arg[iarg],"pair") == 0) {
if (iarg+6 > narg) error->all(FLERR,"Illegal fix adapt command"); if (iarg+6 > narg) utils::missing_cmd_args(FLERR,"fix adapt pair", error);
nadapt++; nadapt++;
iarg += 6; iarg += 6;
} else if (strcmp(arg[iarg],"kspace") == 0) { } else if (strcmp(arg[iarg],"kspace") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal fix adapt command"); if (iarg+2 > narg) utils::missing_cmd_args(FLERR,"fix adapt kspace", error);
nadapt++; nadapt++;
iarg += 2; iarg += 2;
} else if (strcmp(arg[iarg],"atom") == 0) { } else if (strcmp(arg[iarg],"atom") == 0) {
if (iarg+3 > narg) error->all(FLERR,"Illegal fix adapt command"); if (iarg+3 > narg) utils::missing_cmd_args(FLERR,"fix adapt atom", error);
nadapt++; nadapt++;
iarg += 3; iarg += 3;
} else if (strcmp(arg[iarg],"bond") == 0) { } else if (strcmp(arg[iarg],"bond") == 0) {
if (iarg+5 > narg) error->all(FLERR,"Illegal fix adapt command"); if (iarg+5 > narg) utils::missing_cmd_args(FLERR,"fix adapt bond", error);
nadapt++; nadapt++;
iarg += 5; iarg += 5;
} else if (strcmp(arg[iarg],"angle") == 0) { } else if (strcmp(arg[iarg],"angle") == 0) {
if (iarg+5 > narg) error->all(FLERR,"Illegal fix adapt command"); if (iarg+5 > narg) utils::missing_cmd_args(FLERR,"fix adapt angle", error);
nadapt++; nadapt++;
iarg += 5; iarg += 5;
} else break; } else break;
} }
if (nadapt == 0) error->all(FLERR,"Illegal fix adapt command"); if (nadapt == 0) error->all(FLERR,"Nothing to adapt in fix adapt command");
adapt = new Adapt[nadapt]; adapt = new Adapt[nadapt];
// parse keywords // parse keywords
@ -96,7 +96,6 @@ FixAdapt::FixAdapt(LAMMPS *lmp, int narg, char **arg) :
iarg = 4; iarg = 4;
while (iarg < narg) { while (iarg < narg) {
if (strcmp(arg[iarg],"pair") == 0) { if (strcmp(arg[iarg],"pair") == 0) {
if (iarg+6 > narg) error->all(FLERR,"Illegal fix adapt command");
adapt[nadapt].which = PAIR; adapt[nadapt].which = PAIR;
adapt[nadapt].pair = nullptr; adapt[nadapt].pair = nullptr;
adapt[nadapt].pstyle = utils::strdup(arg[iarg+1]); adapt[nadapt].pstyle = utils::strdup(arg[iarg+1]);
@ -107,12 +106,11 @@ FixAdapt::FixAdapt(LAMMPS *lmp, int narg, char **arg) :
adapt[nadapt].jlo,adapt[nadapt].jhi,error); adapt[nadapt].jlo,adapt[nadapt].jhi,error);
if (utils::strmatch(arg[iarg+5],"^v_")) { if (utils::strmatch(arg[iarg+5],"^v_")) {
adapt[nadapt].var = utils::strdup(arg[iarg+5]+2); adapt[nadapt].var = utils::strdup(arg[iarg+5]+2);
} else error->all(FLERR,"Illegal fix adapt command"); } else error->all(FLERR,"Argument #{} must be variable not {}", iarg+6, arg[iarg+5]);
nadapt++; nadapt++;
iarg += 6; iarg += 6;
} else if (strcmp(arg[iarg],"bond") == 0) { } else if (strcmp(arg[iarg],"bond") == 0) {
if (iarg+5 > narg) error->all(FLERR, "Illegal fix adapt command");
adapt[nadapt].which = BOND; adapt[nadapt].which = BOND;
adapt[nadapt].bond = nullptr; adapt[nadapt].bond = nullptr;
adapt[nadapt].bstyle = utils::strdup(arg[iarg+1]); adapt[nadapt].bstyle = utils::strdup(arg[iarg+1]);
@ -121,12 +119,11 @@ FixAdapt::FixAdapt(LAMMPS *lmp, int narg, char **arg) :
adapt[nadapt].ilo,adapt[nadapt].ihi,error); adapt[nadapt].ilo,adapt[nadapt].ihi,error);
if (utils::strmatch(arg[iarg+4],"^v_")) { if (utils::strmatch(arg[iarg+4],"^v_")) {
adapt[nadapt].var = utils::strdup(arg[iarg+4]+2); adapt[nadapt].var = utils::strdup(arg[iarg+4]+2);
} else error->all(FLERR,"Illegal fix adapt command"); } else error->all(FLERR,"Argument #{} must be variable not {}", iarg+5, arg[iarg+4]);
nadapt++; nadapt++;
iarg += 5; iarg += 5;
} else if (strcmp(arg[iarg],"angle") == 0) { } else if (strcmp(arg[iarg],"angle") == 0) {
if (iarg+5 > narg) error->all(FLERR, "Illegal fix adapt command");
adapt[nadapt].which = ANGLE; adapt[nadapt].which = ANGLE;
adapt[nadapt].angle = nullptr; adapt[nadapt].angle = nullptr;
adapt[nadapt].astyle = utils::strdup(arg[iarg+1]); adapt[nadapt].astyle = utils::strdup(arg[iarg+1]);
@ -135,21 +132,19 @@ FixAdapt::FixAdapt(LAMMPS *lmp, int narg, char **arg) :
adapt[nadapt].ilo,adapt[nadapt].ihi,error); adapt[nadapt].ilo,adapt[nadapt].ihi,error);
if (utils::strmatch(arg[iarg+4],"^v_")) { if (utils::strmatch(arg[iarg+4],"^v_")) {
adapt[nadapt].var = utils::strdup(arg[iarg+4]+2); adapt[nadapt].var = utils::strdup(arg[iarg+4]+2);
} else error->all(FLERR,"Illegal fix adapt command"); } else error->all(FLERR,"Argument #{} must be variable not {}", iarg+5, arg[iarg+4]);
nadapt++; nadapt++;
iarg += 5; iarg += 5;
} else if (strcmp(arg[iarg],"kspace") == 0) { } else if (strcmp(arg[iarg],"kspace") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal fix adapt command");
adapt[nadapt].which = KSPACE; adapt[nadapt].which = KSPACE;
if (utils::strmatch(arg[iarg+1],"^v_")) { if (utils::strmatch(arg[iarg+1],"^v_")) {
adapt[nadapt].var = utils::strdup(arg[iarg+1]+2); adapt[nadapt].var = utils::strdup(arg[iarg+1]+2);
} else error->all(FLERR,"Illegal fix adapt command"); } else error->all(FLERR,"Argument #{} must be variable not {}", iarg+2, arg[iarg+1]);
nadapt++; nadapt++;
iarg += 2; iarg += 2;
} else if (strcmp(arg[iarg],"atom") == 0) { } else if (strcmp(arg[iarg],"atom") == 0) {
if (iarg+3 > narg) error->all(FLERR,"Illegal fix adapt command");
adapt[nadapt].which = ATOM; adapt[nadapt].which = ATOM;
if (strcmp(arg[iarg+1],"diameter") == 0 || if (strcmp(arg[iarg+1],"diameter") == 0 ||
strcmp(arg[iarg+1],"diameter/disc") == 0) { strcmp(arg[iarg+1],"diameter/disc") == 0) {
@ -160,10 +155,10 @@ FixAdapt::FixAdapt(LAMMPS *lmp, int narg, char **arg) :
} else if (strcmp(arg[iarg+1],"charge") == 0) { } else if (strcmp(arg[iarg+1],"charge") == 0) {
adapt[nadapt].atomparam = CHARGE; adapt[nadapt].atomparam = CHARGE;
chgflag = 1; chgflag = 1;
} else error->all(FLERR,"Illegal fix adapt command"); } else error->all(FLERR,"Unsupported per-atom property {} for fix adapt", arg[iarg+1]);
if (utils::strmatch(arg[iarg+2],"^v_")) { if (utils::strmatch(arg[iarg+2],"^v_")) {
adapt[nadapt].var = utils::strdup(arg[iarg+2]+2); adapt[nadapt].var = utils::strdup(arg[iarg+2]+2);
} else error->all(FLERR,"Illegal fix adapt command"); } else error->all(FLERR,"Argument #{} must be variable not {}", iarg+3, arg[iarg+2]);
nadapt++; nadapt++;
iarg += 3; iarg += 3;
} else break; } else break;
@ -177,18 +172,18 @@ FixAdapt::FixAdapt(LAMMPS *lmp, int narg, char **arg) :
while (iarg < narg) { while (iarg < narg) {
if (strcmp(arg[iarg],"reset") == 0) { if (strcmp(arg[iarg],"reset") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal fix adapt command"); if (iarg+2 > narg) utils::missing_cmd_args(FLERR,"fix adapt reset", error);
resetflag = utils::logical(FLERR,arg[iarg+1],false,lmp); resetflag = utils::logical(FLERR,arg[iarg+1],false,lmp);
iarg += 2; iarg += 2;
} else if (strcmp(arg[iarg],"scale") == 0) { } else if (strcmp(arg[iarg],"scale") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal fix adapt command"); if (iarg+2 > narg) utils::missing_cmd_args(FLERR,"fix adapt scale", error);
scaleflag = utils::logical(FLERR,arg[iarg+1],false,lmp); scaleflag = utils::logical(FLERR,arg[iarg+1],false,lmp);
iarg += 2; iarg += 2;
} else if (strcmp(arg[iarg],"mass") == 0) { } else if (strcmp(arg[iarg],"mass") == 0) {
if (iarg+2 > narg)error->all(FLERR,"Illegal fix adapt command"); if (iarg+2 > narg) utils::missing_cmd_args(FLERR,"fix adapt mass", error);
massflag = utils::logical(FLERR,arg[iarg+1],false,lmp); massflag = utils::logical(FLERR,arg[iarg+1],false,lmp);
iarg += 2; iarg += 2;
} else error->all(FLERR,"Illegal fix adapt command"); } else error->all(FLERR,"Unknown fix adapt keyword {}", arg[iarg]);
} }
// if scaleflag set with diameter or charge adaptation, // if scaleflag set with diameter or charge adaptation,
@ -202,22 +197,19 @@ FixAdapt::FixAdapt(LAMMPS *lmp, int narg, char **arg) :
int n = atom->ntypes; int n = atom->ntypes;
for (int m = 0; m < nadapt; m++) for (int m = 0; m < nadapt; m++)
if (adapt[m].which == PAIR) if (adapt[m].which == PAIR) memory->create(adapt[m].array_orig,n+1,n+1,"adapt:array_orig");
memory->create(adapt[m].array_orig,n+1,n+1,"adapt:array_orig");
// allocate bond style arrays: // allocate bond style arrays:
n = atom->nbondtypes; n = atom->nbondtypes;
for (int m = 0; m < nadapt; ++m) for (int m = 0; m < nadapt; ++m)
if (adapt[m].which == BOND) if (adapt[m].which == BOND) memory->create(adapt[m].vector_orig,n+1,"adapt:vector_orig");
memory->create(adapt[m].vector_orig,n+1,"adapt:vector_orig");
// allocate angle style arrays: // allocate angle style arrays:
n = atom->nbondtypes; n = atom->nbondtypes;
for (int m = 0; m < nadapt; ++m) for (int m = 0; m < nadapt; ++m)
if (adapt[m].which == ANGLE) if (adapt[m].which == ANGLE) memory->create(adapt[m].vector_orig,n+1,"adapt:vector_orig");
memory->create(adapt[m].vector_orig,n+1,"adapt:vector_orig");
} }
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
@ -324,7 +316,7 @@ void FixAdapt::init()
if (group->dynamic[igroup]) if (group->dynamic[igroup])
for (i = 0; i < nadapt; i++) for (i = 0; i < nadapt; i++)
if (adapt[i].which == ATOM) if (adapt[i].which == ATOM)
error->all(FLERR,"Cannot use dynamic group with fix adapt atom"); error->all(FLERR,"Cannot use dynamic group {} with fix adapt atom", group->names[igroup]);
// setup and error checks // setup and error checks
@ -337,9 +329,9 @@ void FixAdapt::init()
ad->ivar = input->variable->find(ad->var); ad->ivar = input->variable->find(ad->var);
if (ad->ivar < 0) if (ad->ivar < 0)
error->all(FLERR,"Variable name for fix adapt does not exist"); error->all(FLERR,"Variable name {} for fix adapt does not exist", ad->var);
if (!input->variable->equalstyle(ad->ivar)) if (!input->variable->equalstyle(ad->ivar))
error->all(FLERR,"Variable for fix adapt is invalid style"); error->all(FLERR,"Variable {} for fix adapt is invalid style", ad->var);
if (ad->which == PAIR) { if (ad->which == PAIR) {
anypair = 1; anypair = 1;
@ -374,7 +366,7 @@ void FixAdapt::init()
// scalars are supported // scalars are supported
if (ad->pdim != 2 && ad->pdim != 0) if (ad->pdim != 2 && ad->pdim != 0)
error->all(FLERR,"Fix adapt pair style param is not compatible"); error->all(FLERR,"Pair style parameter {} is not compatible with fix adapt", ad->pparam);
if (ad->pdim == 2) ad->array = (double **) ptr; if (ad->pdim == 2) ad->array = (double **) ptr;
if (ad->pdim == 0) ad->scalar = (double *) ptr; if (ad->pdim == 0) ad->scalar = (double *) ptr;
@ -402,12 +394,12 @@ void FixAdapt::init()
if (ad->bond == nullptr) ad->bond = force->bond_match(bstyle); if (ad->bond == nullptr) ad->bond = force->bond_match(bstyle);
if (ad->bond == nullptr ) if (ad->bond == nullptr )
error->all(FLERR,"Fix adapt bond style does not exist"); error->all(FLERR,"Fix adapt bond style {} does not exist", bstyle);
void *ptr = ad->bond->extract(ad->bparam,ad->bdim); void *ptr = ad->bond->extract(ad->bparam,ad->bdim);
if (ptr == nullptr) if (ptr == nullptr)
error->all(FLERR,"Fix adapt bond style param not supported"); error->all(FLERR,"Fix adapt bond style parameter {} not supported", ad->bparam);
// for bond styles, use a vector // for bond styles, use a vector
@ -428,12 +420,12 @@ void FixAdapt::init()
if (ad->angle == nullptr) ad->angle = force->angle_match(astyle); if (ad->angle == nullptr) ad->angle = force->angle_match(astyle);
if (ad->angle == nullptr ) if (ad->angle == nullptr )
error->all(FLERR,"Fix adapt angle style does not exist"); error->all(FLERR,"Fix adapt angle style {} does not exist", astyle);
void *ptr = ad->angle->extract(ad->aparam,ad->adim); void *ptr = ad->angle->extract(ad->aparam,ad->adim);
if (ptr == nullptr) if (ptr == nullptr)
error->all(FLERR,"Fix adapt angle style param not supported"); error->all(FLERR,"Fix adapt angle style parameter {} not supported", ad->aparam);
// for angle styles, use a vector // for angle styles, use a vector
@ -446,7 +438,7 @@ void FixAdapt::init()
} else if (ad->which == KSPACE) { } else if (ad->which == KSPACE) {
if (force->kspace == nullptr) if (force->kspace == nullptr)
error->all(FLERR,"Fix adapt kspace style does not exist"); error->all(FLERR,"Fix adapt expected a kspace style but none was defined");
kspace_scale = (double *) force->kspace->extract("scale"); kspace_scale = (double *) force->kspace->extract("scale");
} else if (ad->which == ATOM) { } else if (ad->which == ATOM) {