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improve error messages for dump style custom

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This commit is contained in:
Axel Kohlmeyer
2023-06-16 12:13:22 -04:00
parent 59c5ed63e3
commit a20ed8e5e4
1 changed files with 38 additions and 37 deletions
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75
src/dump_custom.cpp
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@ -61,12 +61,12 @@ DumpCustom::DumpCustom(LAMMPS *lmp, int narg, char **arg) :
fix(nullptr), id_variable(nullptr), variable(nullptr), vbuf(nullptr), id_custom(nullptr), fix(nullptr), id_variable(nullptr), variable(nullptr), vbuf(nullptr), id_custom(nullptr),
custom(nullptr), custom_flag(nullptr), typenames(nullptr), pack_choice(nullptr) custom(nullptr), custom_flag(nullptr), typenames(nullptr), pack_choice(nullptr)
{ {
if (narg == 5) error->all(FLERR,"No dump custom arguments specified"); if (narg == 5) error->all(FLERR,"No dump {} arguments specified", style);
clearstep = 1; clearstep = 1;
nevery = utils::inumeric(FLERR,arg[3],false,lmp); nevery = utils::inumeric(FLERR,arg[3],false,lmp);
if (nevery <= 0) error->all(FLERR,"Illegal dump custom command"); if (nevery <= 0) error->all(FLERR,"Illegal dump {} command: output frequency must be > 0", style);
// expand args if any have wildcard character "*" // expand args if any have wildcard character "*"
// ok to include trailing optional args, // ok to include trailing optional args,
@ -141,7 +141,7 @@ DumpCustom::DumpCustom(LAMMPS *lmp, int narg, char **arg) :
else if (vtype[i] == Dump::BIGINT) cols += BIGINT_FORMAT " "; else if (vtype[i] == Dump::BIGINT) cols += BIGINT_FORMAT " ";
vformat[i] = nullptr; vformat[i] = nullptr;
} }
cols.resize(cols.size()-1); if (nfield > 0) cols.resize(cols.size()-1);
format_default = utils::strdup(cols); format_default = utils::strdup(cols);
format_column_user = new char*[nfield]; format_column_user = new char*[nfield];
@ -309,20 +309,20 @@ void DumpCustom::init_style()
for (i = 0; i < ncompute; i++) { for (i = 0; i < ncompute; i++) {
compute[i] = modify->get_compute_by_id(id_compute[i]); compute[i] = modify->get_compute_by_id(id_compute[i]);
if (!compute[i]) error->all(FLERR,"Could not find dump custom compute ID {}",id_compute[i]); if (!compute[i]) error->all(FLERR,"Could not find dump {} compute ID {}",style,id_compute[i]);
} }
for (i = 0; i < nfix; i++) { for (i = 0; i < nfix; i++) {
fix[i] = modify->get_fix_by_id(id_fix[i]); fix[i] = modify->get_fix_by_id(id_fix[i]);
if (!fix[i]) error->all(FLERR,"Could not find dump custom fix ID {}", id_fix[i]); if (!fix[i]) error->all(FLERR,"Could not find dump {} fix ID {}", style, id_fix[i]);
if (nevery % fix[i]->peratom_freq) if (nevery % fix[i]->peratom_freq)
error->all(FLERR,"Dump custom and fix not computed at compatible times"); error->all(FLERR,"Dump {} and fix not computed at compatible times", style);
} }
for (i = 0; i < nvariable; i++) { for (i = 0; i < nvariable; i++) {
int ivariable = input->variable->find(id_variable[i]); int ivariable = input->variable->find(id_variable[i]);
if (ivariable < 0) if (ivariable < 0)
error->all(FLERR,"Could not find dump custom variable name {}", id_variable[i]); error->all(FLERR,"Could not find dump {} variable name {}", style, id_variable[i]);
variable[i] = ivariable; variable[i] = ivariable;
} }
@ -330,7 +330,7 @@ void DumpCustom::init_style()
for (int i = 0; i < ncustom; i++) { for (int i = 0; i < ncustom; i++) {
icustom = atom->find_custom(id_custom[i],flag,cols); icustom = atom->find_custom(id_custom[i],flag,cols);
if (icustom < 0) if (icustom < 0)
error->all(FLERR,"Could not find dump custom atom property name"); error->all(FLERR,"Could not find dump {} atom property name", style);
custom[i] = icustom; custom[i] = icustom;
if (!flag && !cols) custom_flag[i] = IVEC; if (!flag && !cols) custom_flag[i] = IVEC;
else if (flag && !cols) custom_flag[i] = DVEC; else if (flag && !cols) custom_flag[i] = DVEC;
@ -341,7 +341,7 @@ void DumpCustom::init_style()
// check validity of region // check validity of region
if (idregion && !domain->get_region_by_id(idregion)) if (idregion && !domain->get_region_by_id(idregion))
error->all(FLERR,"Region {} for dump custom does not exist", idregion); error->all(FLERR,"Region {} for dump {} does not exist", idregion, style);
// open single file, one time only // open single file, one time only
@ -1461,7 +1461,8 @@ int DumpCustom::parse_fields(int narg, char **arg)
switch (argi.get_type()) { switch (argi.get_type()) {
case ArgInfo::UNKNOWN: case ArgInfo::UNKNOWN:
error->all(FLERR,"Invalid attribute in dump custom command"); case ArgInfo::NONE:
error->all(FLERR,"Invalid attribute {} in dump {} command",arg[iarg],style);
break; break;
// compute value = c_ID // compute value = c_ID
@ -1472,15 +1473,15 @@ int DumpCustom::parse_fields(int narg, char **arg)
vtype[iarg] = Dump::DOUBLE; vtype[iarg] = Dump::DOUBLE;
icompute = modify->get_compute_by_id(name); icompute = modify->get_compute_by_id(name);
if (!icompute) error->all(FLERR,"Could not find dump custom compute ID: {}",name); if (!icompute) error->all(FLERR,"Could not find dump {} compute ID: {}", style, name);
if (icompute->peratom_flag == 0) if (icompute->peratom_flag == 0)
error->all(FLERR,"Dump custom compute {} does not compute per-atom info",name); error->all(FLERR,"Dump {} compute {} does not compute per-atom info", style, name);
if (argi.get_dim() == 0 && icompute->size_peratom_cols > 0) if (argi.get_dim() == 0 && icompute->size_peratom_cols > 0)
error->all(FLERR,"Dump custom compute {} does not calculate per-atom vector",name); error->all(FLERR,"Dump {} compute {} does not calculate per-atom vector", style, name);
if (argi.get_dim() > 0 && icompute->size_peratom_cols == 0) if (argi.get_dim() > 0 && icompute->size_peratom_cols == 0)
error->all(FLERR,"Dump custom compute {} does not calculate per-atom array",name); error->all(FLERR,"Dump {} compute {} does not calculate per-atom array", style, name);
if (argi.get_dim() > 0 && argi.get_index1() > icompute->size_peratom_cols) if (argi.get_dim() > 0 && argi.get_index1() > icompute->size_peratom_cols)
error->all(FLERR,"Dump custom compute {} vector is accessed out-of-range",name); error->all(FLERR,"Dump {} compute {} vector is accessed out-of-range", style, name);
field2index[iarg] = add_compute(name); field2index[iarg] = add_compute(name);
break; break;
@ -1493,15 +1494,15 @@ int DumpCustom::parse_fields(int narg, char **arg)
vtype[iarg] = Dump::DOUBLE; vtype[iarg] = Dump::DOUBLE;
ifix = modify->get_fix_by_id(name); ifix = modify->get_fix_by_id(name);
if (!ifix) error->all(FLERR,"Could not find dump custom fix ID: {}",name); if (!ifix) error->all(FLERR,"Could not find dump {} fix ID: {}", style, name);
if (ifix->peratom_flag == 0) if (ifix->peratom_flag == 0)
error->all(FLERR,"Dump custom fix {} does not compute per-atom info",name); error->all(FLERR,"Dump {} fix {} does not compute per-atom info", style, name);
if (argi.get_dim() == 0 && ifix->size_peratom_cols > 0) if (argi.get_dim() == 0 && ifix->size_peratom_cols > 0)
error->all(FLERR,"Dump custom fix {} does not compute per-atom vector",name); error->all(FLERR,"Dump {} fix {} does not compute per-atom vector", style, name);
if (argi.get_dim() > 0 && ifix->size_peratom_cols == 0) if (argi.get_dim() > 0 && ifix->size_peratom_cols == 0)
error->all(FLERR,"Dump custom fix {} does not compute per-atom array",name); error->all(FLERR,"Dump {} fix {} does not compute per-atom array", style, name);
if (argi.get_dim() > 0 && argi.get_index1() > ifix->size_peratom_cols) if (argi.get_dim() > 0 && argi.get_index1() > ifix->size_peratom_cols)
error->all(FLERR,"Dump custom fix {} vector is accessed out-of-range",name); error->all(FLERR,"Dump {} fix {} vector is accessed out-of-range", style, name);
field2index[iarg] = add_fix(name); field2index[iarg] = add_fix(name);
break; break;
@ -1513,9 +1514,9 @@ int DumpCustom::parse_fields(int narg, char **arg)
vtype[iarg] = Dump::DOUBLE; vtype[iarg] = Dump::DOUBLE;
n = input->variable->find(name); n = input->variable->find(name);
if (n < 0) error->all(FLERR,"Could not find dump custom variable name {}",name); if (n < 0) error->all(FLERR,"Could not find dump {} variable name {}", style, name);
if (input->variable->atomstyle(n) == 0) if (input->variable->atomstyle(n) == 0)
error->all(FLERR,"Dump custom variable {} is not atom-style variable",name); error->all(FLERR,"Dump {} variable {} is not atom-style variable", style, name);
field2index[iarg] = add_variable(name); field2index[iarg] = add_variable(name);
break; break;
@ -1532,12 +1533,12 @@ int DumpCustom::parse_fields(int narg, char **arg)
error->all(FLERR,"Could not find custom per-atom property ID: {}", name); error->all(FLERR,"Could not find custom per-atom property ID: {}", name);
if (argindex[iarg] == 0) { if (argindex[iarg] == 0) {
if (!flag || cols) if (!flag || cols)
error->all(FLERR,"Property double vector {} for dump custom does not exist",name); error->all(FLERR,"Property double vector {} for dump {} does not exist", name, style);
} else { } else {
if (!flag || !cols) if (!flag || !cols)
error->all(FLERR,"Property double array {} for dump custom does not exist",name); error->all(FLERR,"Property double array {} for dump {} does not exist", name, style);
if (argindex[iarg] > atom->dcols[n]) if (argindex[iarg] > atom->dcols[n])
error->all(FLERR,"Dump custom property array {} is accessed out-of-range",name); error->all(FLERR,"Dump {} property array {} is accessed out-of-range", style, name);
} }
field2index[iarg] = add_custom(name,1); field2index[iarg] = add_custom(name,1);
@ -1555,12 +1556,12 @@ int DumpCustom::parse_fields(int narg, char **arg)
error->all(FLERR,"Could not find custom per-atom property ID: {}", name); error->all(FLERR,"Could not find custom per-atom property ID: {}", name);
if (argindex[iarg] == 0) { if (argindex[iarg] == 0) {
if (flag || cols) if (flag || cols)
error->all(FLERR,"Property integer vector {} for dump custom does not exist",name); error->all(FLERR,"Property integer vector {} for dump {} does not exist", name, style);
} else { } else {
if (flag || !cols) if (flag || !cols)
error->all(FLERR,"Property integer array {} for dump custom does not exist",name); error->all(FLERR,"Property integer array {} for dump {} does not exist", name, style);
if (argindex[iarg] > atom->icols[n]) if (argindex[iarg] > atom->icols[n])
error->all(FLERR,"Dump custom property array {} is accessed out-of-range",name); error->all(FLERR,"Dump {} property array {} is accessed out-of-range", style, name);
} }
field2index[iarg] = add_custom(name,0); field2index[iarg] = add_custom(name,0);
@ -1945,9 +1946,9 @@ int DumpCustom::modify_param(int narg, char **arg)
case ArgInfo::VARIABLE: case ArgInfo::VARIABLE:
thresh_array[nthresh] = VARIABLE; thresh_array[nthresh] = VARIABLE;
n = input->variable->find(name); n = input->variable->find(name);
if (n < 0) error->all(FLERR,"Could not find dump modify variable name: {}",name); if (n < 0) error->all(FLERR,"Could not find dump modify variable name: {}", name);
if (input->variable->atomstyle(n) == 0) if (input->variable->atomstyle(n) == 0)
error->all(FLERR,"Dump modify variable {} is not atom-style variable",name); error->all(FLERR,"Dump modify variable {} is not atom-style variable", name);
field2index[nfield+nthresh] = add_variable(name); field2index[nfield+nthresh] = add_variable(name);
break; break;
@ -1961,13 +1962,13 @@ int DumpCustom::modify_param(int narg, char **arg)
error->all(FLERR,"Could not find custom per-atom property ID: {}", name); error->all(FLERR,"Could not find custom per-atom property ID: {}", name);
if (argindex[nfield+nthresh] == 0) { if (argindex[nfield+nthresh] == 0) {
if (!flag || cols) if (!flag || cols)
error->all(FLERR,"Property double vector for dump custom does not exist"); error->all(FLERR,"Property double vector {} for dump {} does not exist", name, style);
thresh_array[nthresh] = DVEC; thresh_array[nthresh] = DVEC;
} else { } else {
if (!flag || !cols) if (!flag || !cols)
error->all(FLERR,"Property double array for dump custom does not exist"); error->all(FLERR,"Property double array {} for dump {} does not exist", name, style);
if (argindex[nfield+nthresh] > atom->dcols[n]) if (argindex[nfield+nthresh] > atom->dcols[n])
error->all(FLERR,"Dump custom property array is accessed out-of-range"); error->all(FLERR,"Dump {} property array {} is accessed out-of-range", style, name);
thresh_array[nthresh] = DARRAY; thresh_array[nthresh] = DARRAY;
} }
@ -1983,13 +1984,13 @@ int DumpCustom::modify_param(int narg, char **arg)
error->all(FLERR,"Could not find custom per-atom property ID: {}", name); error->all(FLERR,"Could not find custom per-atom property ID: {}", name);
if (argindex[nfield+nthresh] == 0) { if (argindex[nfield+nthresh] == 0) {
if (flag || cols) if (flag || cols)
error->all(FLERR,"Property integer vector for dump custom does not exist"); error->all(FLERR,"Property integer vector {} for dump {} does not exist", name, style);
thresh_array[nthresh] = IVEC; thresh_array[nthresh] = IVEC;
} else { } else {
if (flag || !cols) if (flag || !cols)
error->all(FLERR,"Property integer array for dump custom does not exist"); error->all(FLERR,"Property integer array {} for dump {} does not exist", name, style);
if (argindex[nfield+nthresh] > atom->icols[n]) if (argindex[nfield+nthresh] > atom->icols[n])
error->all(FLERR,"Dump custom property array is accessed out-of-range"); error->all(FLERR,"Dump {} property array {} is accessed out-of-range", style, name);
thresh_array[nthresh] = IARRAY; thresh_array[nthresh] = IARRAY;
} }
@ -1999,7 +2000,7 @@ int DumpCustom::modify_param(int narg, char **arg)
// no match // no match
default: default:
error->all(FLERR,"Invalid dump_modify thresh attribute: {}",name); error->all(FLERR,"Invalid dump_modify thresh attribute: {}", name);
break; break;
} }
} }