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simplify, reformat, and better error messages

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This commit is contained in:
Axel Kohlmeyer
2021-07-18 16:42:43 -04:00
parent 57df891572
commit 3c0a2345cc
1 changed files with 92 additions and 99 deletions
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121
src/dump_custom.cpp
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@ -1429,6 +1429,7 @@ int DumpCustom::parse_fields(int narg, char **arg)
ArgInfo argi(arg[iarg],ArgInfo::COMPUTE|ArgInfo::FIX|ArgInfo::VARIABLE ArgInfo argi(arg[iarg],ArgInfo::COMPUTE|ArgInfo::FIX|ArgInfo::VARIABLE
|ArgInfo::DNAME|ArgInfo::INAME); |ArgInfo::DNAME|ArgInfo::INAME);
argindex[iarg] = argi.get_index1(); argindex[iarg] = argi.get_index1();
auto name = argi.get_name();
switch (argi.get_type()) { switch (argi.get_type()) {
@ -1443,21 +1444,19 @@ int DumpCustom::parse_fields(int narg, char **arg)
pack_choice[iarg] = &DumpCustom::pack_compute; pack_choice[iarg] = &DumpCustom::pack_compute;
vtype[iarg] = Dump::DOUBLE; vtype[iarg] = Dump::DOUBLE;
n = modify->find_compute(argi.get_name()); n = modify->find_compute(name);
if (n < 0) error->all(FLERR,"Could not find dump custom compute ID"); if (n < 0) error->all(FLERR,"Could not find dump custom compute ID: {}",name);
if (modify->compute[n]->peratom_flag == 0) if (modify->compute[n]->peratom_flag == 0)
error->all(FLERR,"Dump custom compute does not compute per-atom info"); error->all(FLERR,"Dump custom compute {} does not compute per-atom info",name);
if (argi.get_dim() == 0 && modify->compute[n]->size_peratom_cols > 0) if (argi.get_dim() == 0 && modify->compute[n]->size_peratom_cols > 0)
error->all(FLERR, error->all(FLERR,"Dump custom compute {} does not calculate per-atom vector",name);
"Dump custom compute does not calculate per-atom vector");
if (argi.get_dim() > 0 && modify->compute[n]->size_peratom_cols == 0) if (argi.get_dim() > 0 && modify->compute[n]->size_peratom_cols == 0)
error->all(FLERR, error->all(FLERR,"Dump custom compute {} does not calculate per-atom array",name);
"Dump custom compute does not calculate per-atom array");
if (argi.get_dim() > 0 && if (argi.get_dim() > 0 &&
argi.get_index1() > modify->compute[n]->size_peratom_cols) argi.get_index1() > modify->compute[n]->size_peratom_cols)
error->all(FLERR,"Dump custom compute vector is accessed out-of-range"); error->all(FLERR,"Dump custom compute {} vector is accessed out-of-range",name);
field2index[iarg] = add_compute(argi.get_name()); field2index[iarg] = add_compute(name);
break; break;
// fix value = f_ID // fix value = f_ID
@ -1467,19 +1466,19 @@ int DumpCustom::parse_fields(int narg, char **arg)
pack_choice[iarg] = &DumpCustom::pack_fix; pack_choice[iarg] = &DumpCustom::pack_fix;
vtype[iarg] = Dump::DOUBLE; vtype[iarg] = Dump::DOUBLE;
n = modify->find_fix(argi.get_name()); n = modify->find_fix(name);
if (n < 0) error->all(FLERR,"Could not find dump custom fix ID"); if (n < 0) error->all(FLERR,"Could not find dump custom fix ID: {}",name);
if (modify->fix[n]->peratom_flag == 0) if (modify->fix[n]->peratom_flag == 0)
error->all(FLERR,"Dump custom fix does not compute per-atom info"); error->all(FLERR,"Dump custom fix {} does not compute per-atom info",name);
if (argi.get_dim() == 0 && modify->fix[n]->size_peratom_cols > 0) if (argi.get_dim() == 0 && modify->fix[n]->size_peratom_cols > 0)
error->all(FLERR,"Dump custom fix does not compute per-atom vector"); error->all(FLERR,"Dump custom fix {} does not compute per-atom vector",name);
if (argi.get_dim() > 0 && modify->fix[n]->size_peratom_cols == 0) if (argi.get_dim() > 0 && modify->fix[n]->size_peratom_cols == 0)
error->all(FLERR,"Dump custom fix does not compute per-atom array"); error->all(FLERR,"Dump custom fix {} does not compute per-atom array",name);
if (argi.get_dim() > 0 && if (argi.get_dim() > 0 &&
argi.get_index1() > modify->fix[n]->size_peratom_cols) argi.get_index1() > modify->fix[n]->size_peratom_cols)
error->all(FLERR,"Dump custom fix vector is accessed out-of-range"); error->all(FLERR,"Dump custom fix {} vector is accessed out-of-range",name);
field2index[iarg] = add_fix(argi.get_name()); field2index[iarg] = add_fix(name);
break; break;
// variable value = v_name // variable value = v_name
@ -1488,12 +1487,12 @@ int DumpCustom::parse_fields(int narg, char **arg)
pack_choice[iarg] = &DumpCustom::pack_variable; pack_choice[iarg] = &DumpCustom::pack_variable;
vtype[iarg] = Dump::DOUBLE; vtype[iarg] = Dump::DOUBLE;
n = input->variable->find(argi.get_name()); n = input->variable->find(name);
if (n < 0) error->all(FLERR,"Could not find dump custom variable name"); if (n < 0) error->all(FLERR,"Could not find dump custom variable name {}",name);
if (input->variable->atomstyle(n) == 0) if (input->variable->atomstyle(n) == 0)
error->all(FLERR,"Dump custom variable is not atom-style variable"); error->all(FLERR,"Dump custom variable {} is not atom-style variable",name);
field2index[iarg] = add_variable(argi.get_name()); field2index[iarg] = add_variable(name);
break; break;
// custom per-atom floating point value = d_ID // custom per-atom floating point value = d_ID
@ -1503,14 +1502,14 @@ int DumpCustom::parse_fields(int narg, char **arg)
vtype[iarg] = Dump::DOUBLE; vtype[iarg] = Dump::DOUBLE;
tmp = -1; tmp = -1;
n = atom->find_custom(argi.get_name(),tmp); n = atom->find_custom(name,tmp);
if (n < 0) if (n < 0)
error->all(FLERR,"Could not find custom per-atom property ID"); error->all(FLERR,"Could not find custom per-atom property ID: {}", name);
if (tmp != 1) if (tmp != 1)
error->all(FLERR,"Custom per-atom property ID is not floating point"); error->all(FLERR,"Custom per-atom property ID {} is not floating point", name);
field2index[iarg] = add_custom(argi.get_name(),1); field2index[iarg] = add_custom(name,1);
break; break;
// custom per-atom integer value = i_ID // custom per-atom integer value = i_ID
@ -1520,14 +1519,14 @@ int DumpCustom::parse_fields(int narg, char **arg)
vtype[iarg] = Dump::INT; vtype[iarg] = Dump::INT;
tmp = -1; tmp = -1;
n = atom->find_custom(argi.get_name(),tmp); n = atom->find_custom(name,tmp);
if (n < 0) if (n < 0)
error->all(FLERR,"Could not find custom per-atom property ID"); error->all(FLERR,"Could not find custom per-atom property ID: {}", name);
if (tmp != 0) if (tmp != 0)
error->all(FLERR,"Custom per-atom property ID is not integer"); error->all(FLERR,"Custom per-atom property ID {} is not integer", name);
field2index[iarg] = add_custom(argi.get_name(),0); field2index[iarg] = add_custom(name,0);
break; break;
default: default:
@ -1648,7 +1647,7 @@ int DumpCustom::modify_param(int narg, char **arg)
else { else {
iregion = domain->find_region(arg[1]); iregion = domain->find_region(arg[1]);
if (iregion == -1) if (iregion == -1)
error->all(FLERR,"Dump_modify region ID does not exist"); error->all(FLERR,"Dump_modify region ID {} does not exist",arg[1]);
delete[] idregion; delete[] idregion;
idregion = utils::strdup(arg[1]); idregion = utils::strdup(arg[1]);
} }
@ -1679,8 +1678,7 @@ int DumpCustom::modify_param(int narg, char **arg)
// use of &str[1] removes leading '%' from BIGINT_FORMAT string // use of &str[1] removes leading '%' from BIGINT_FORMAT string
char *ptr = strchr(format_int_user,'d'); char *ptr = strchr(format_int_user,'d');
if (ptr == nullptr) if (ptr == nullptr)
error->all(FLERR, error->all(FLERR,"Dump_modify int format does not contain d character");
"Dump_modify int format does not contain d character");
char str[8]; char str[8];
sprintf(str,"%s",BIGINT_FORMAT); sprintf(str,"%s",BIGINT_FORMAT);
*ptr = '\0'; *ptr = '\0';
@ -1703,7 +1701,7 @@ int DumpCustom::modify_param(int narg, char **arg)
if (strcmp(arg[0],"element") == 0) { if (strcmp(arg[0],"element") == 0) {
if (narg < ntypes+1) if (narg < ntypes+1)
error->all(FLERR,"Dump_modify element names do not match atom types"); error->all(FLERR,"Number of dump_modify element names does not match number of atom types");
for (int i = 1; i <= ntypes; i++) delete[] typenames[i]; for (int i = 1; i <= ntypes; i++) delete[] typenames[i];
delete[] typenames; delete[] typenames;
@ -1850,6 +1848,7 @@ int DumpCustom::modify_param(int narg, char **arg)
ArgInfo argi(arg[1],ArgInfo::COMPUTE|ArgInfo::FIX|ArgInfo::VARIABLE ArgInfo argi(arg[1],ArgInfo::COMPUTE|ArgInfo::FIX|ArgInfo::VARIABLE
|ArgInfo::DNAME|ArgInfo::INAME); |ArgInfo::DNAME|ArgInfo::INAME);
argindex[nfield+nthresh] = argi.get_index1(); argindex[nfield+nthresh] = argi.get_index1();
auto name = argi.get_name();
switch (argi.get_type()) { switch (argi.get_type()) {
@ -1862,23 +1861,20 @@ int DumpCustom::modify_param(int narg, char **arg)
case ArgInfo::COMPUTE: case ArgInfo::COMPUTE:
thresh_array[nthresh] = COMPUTE; thresh_array[nthresh] = COMPUTE;
n = modify->find_compute(argi.get_name()); n = modify->find_compute(name);
if (n < 0) error->all(FLERR,"Could not find dump modify compute ID"); if (n < 0) error->all(FLERR,"Could not find dump modify compute ID: {}",name);
if (modify->compute[n]->peratom_flag == 0) if (modify->compute[n]->peratom_flag == 0)
error->all(FLERR, error->all(FLERR,"Dump modify compute ID {} does not compute per-atom info",name);
"Dump modify compute ID does not compute per-atom info");
if (argi.get_dim() == 0 && modify->compute[n]->size_peratom_cols > 0) if (argi.get_dim() == 0 && modify->compute[n]->size_peratom_cols > 0)
error->all(FLERR, error->all(FLERR,"Dump modify compute ID {} does not compute per-atom vector",name);
"Dump modify compute ID does not compute per-atom vector");
if (argi.get_index1() > 0 && modify->compute[n]->size_peratom_cols == 0) if (argi.get_index1() > 0 && modify->compute[n]->size_peratom_cols == 0)
error->all(FLERR, error->all(FLERR,"Dump modify compute ID {} does not compute per-atom array",name);
"Dump modify compute ID does not compute per-atom array");
if (argi.get_index1() > 0 && if (argi.get_index1() > 0 &&
argi.get_index1() > modify->compute[n]->size_peratom_cols) argi.get_index1() > modify->compute[n]->size_peratom_cols)
error->all(FLERR,"Dump modify compute ID vector is not large enough"); error->all(FLERR,"Dump modify compute ID {} vector is not large enough",name);
field2index[nfield+nthresh] = add_compute(argi.get_name()); field2index[nfield+nthresh] = add_compute(name);
break; break;
// fix value = f_ID // fix value = f_ID
@ -1886,20 +1882,19 @@ int DumpCustom::modify_param(int narg, char **arg)
case ArgInfo::FIX: case ArgInfo::FIX:
thresh_array[nthresh] = FIX; thresh_array[nthresh] = FIX;
n = modify->find_fix(argi.get_name()); n = modify->find_fix(name);
if (n < 0) error->all(FLERR,"Could not find dump modify fix ID"); if (n < 0) error->all(FLERR,"Could not find dump modify fix ID: {}",name);
if (modify->fix[n]->peratom_flag == 0) if (modify->fix[n]->peratom_flag == 0)
error->all(FLERR,"Dump modify fix ID does not compute per-atom info"); error->all(FLERR,"Dump modify fix ID {} does not compute per-atom info",name);
if (argi.get_dim() == 0 && modify->fix[n]->size_peratom_cols > 0) if (argi.get_dim() == 0 && modify->fix[n]->size_peratom_cols > 0)
error->all(FLERR,"Dump modify fix ID does not compute per-atom vector"); error->all(FLERR,"Dump modify fix ID {} does not compute per-atom vector",name);
if (argi.get_index1() > 0 && modify->fix[n]->size_peratom_cols == 0) if (argi.get_index1() > 0 && modify->fix[n]->size_peratom_cols == 0)
error->all(FLERR,"Dump modify fix ID does not compute per-atom array"); error->all(FLERR,"Dump modify fix ID {} does not compute per-atom array",name);
if (argi.get_index1() > 0 && if (argi.get_index1() > 0 && argi.get_index1() > modify->fix[n]->size_peratom_cols)
argi.get_index1() > modify->fix[n]->size_peratom_cols) error->all(FLERR,"Dump modify fix ID {} vector is not large enough",name);
error->all(FLERR,"Dump modify fix ID vector is not large enough");
field2index[nfield+nthresh] = add_fix(argi.get_name()); field2index[nfield+nthresh] = add_fix(name);
break; break;
// variable value = v_ID // variable value = v_ID
@ -1907,12 +1902,12 @@ 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(argi.get_name()); n = input->variable->find(name);
if (n < 0) error->all(FLERR,"Could not find dump modify variable 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"); error->all(FLERR,"Dump modify variable {} is not atom-style variable",name);
field2index[nfield+nthresh] = add_variable(argi.get_name()); field2index[nfield+nthresh] = add_variable(name);
break; break;
// custom per atom floating point value = d_ID // custom per atom floating point value = d_ID
@ -1920,12 +1915,11 @@ int DumpCustom::modify_param(int narg, char **arg)
case ArgInfo::DNAME: case ArgInfo::DNAME:
thresh_array[nthresh] = DNAME; thresh_array[nthresh] = DNAME;
tmp = -1; tmp = -1;
n = atom->find_custom(argi.get_name(),tmp); n = atom->find_custom(name,tmp);
if ((n < 0) || (tmp != 1)) if ((n < 0) || (tmp != 1))
error->all(FLERR,"Could not find dump modify " error->all(FLERR,"Could not find dump modify custom atom floating point property ID: {}",name);
"custom atom floating point property ID");
field2index[nfield+nthresh] = add_custom(argi.get_name(),1); field2index[nfield+nthresh] = add_custom(name,1);
break; break;
// custom per atom integer value = i_ID // custom per atom integer value = i_ID
@ -1933,16 +1927,15 @@ int DumpCustom::modify_param(int narg, char **arg)
case ArgInfo::INAME: case ArgInfo::INAME:
thresh_array[nthresh] = INAME; thresh_array[nthresh] = INAME;
tmp = -1; tmp = -1;
n = atom->find_custom(argi.get_name(),tmp); n = atom->find_custom(name,tmp);
if ((n < 0) || (tmp != 0)) if ((n < 0) || (tmp != 0))
error->all(FLERR,"Could not find dump modify " error->all(FLERR,"Could not find dump modify custom atom integer property ID: {}",name);
"custom atom integer property ID");
field2index[nfield+nthresh] = add_custom(argi.get_name(),0); field2index[nfield+nthresh] = add_custom(name,0);
break; break;
default: default:
error->all(FLERR,"Invalid dump_modify thresh attribute"); error->all(FLERR,"Invalid dump_modify thresh attribute: {}",name);
break; break;
} }
} }