simplify, reformat, and better error messages
This commit is contained in:
Axel Kohlmeyer
@ -193,16 +193,16 @@ DumpCustom::~DumpCustom()
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// could not do in constructor, b/c some derived classes process earg
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if (expand) {
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for (int i = 0; i < nargnew; i++) delete [] earg[i];
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for (int i = 0; i < nargnew; i++) delete[] earg[i];
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memory->sfree(earg);
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}
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delete [] pack_choice;
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delete [] vtype;
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delete[] pack_choice;
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delete[] vtype;
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memory->destroy(field2index);
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memory->destroy(argindex);
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delete [] idregion;
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delete[] idregion;
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memory->destroy(thresh_array);
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memory->destroy(thresh_op);
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memory->destroy(thresh_value);
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@ -212,27 +212,27 @@ DumpCustom::~DumpCustom()
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for (int i = 0; i < nthreshlast; i++) {
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if (modify->nfix) modify->delete_fix(thresh_fixID[i]);
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delete [] thresh_fixID[i];
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delete[] thresh_fixID[i];
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}
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memory->sfree(thresh_fix);
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memory->sfree(thresh_fixID);
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memory->destroy(thresh_first);
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for (int i = 0; i < ncompute; i++) delete [] id_compute[i];
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for (int i = 0; i < ncompute; i++) delete[] id_compute[i];
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memory->sfree(id_compute);
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delete [] compute;
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delete[] compute;
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for (int i = 0; i < nfix; i++) delete [] id_fix[i];
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for (int i = 0; i < nfix; i++) delete[] id_fix[i];
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memory->sfree(id_fix);
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delete [] fix;
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delete[] fix;
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for (int i = 0; i < nvariable; i++) delete [] id_variable[i];
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for (int i = 0; i < nvariable; i++) delete[] id_variable[i];
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memory->sfree(id_variable);
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delete [] variable;
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delete[] variable;
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for (int i = 0; i < nvariable; i++) memory->destroy(vbuf[i]);
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delete [] vbuf;
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delete[] vbuf;
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for (int i = 0; i < ncustom; i++) delete [] id_custom[i];
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for (int i = 0; i < ncustom; i++) delete[] id_custom[i];
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memory->sfree(id_custom);
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memory->sfree(flag_custom);
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@ -240,20 +240,20 @@ DumpCustom::~DumpCustom()
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memory->destroy(dchoose);
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memory->destroy(clist);
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for (int i = 1; i <= ntypes; i++) delete [] typenames[i];
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delete [] typenames;
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for (int i = 1; i <= ntypes; i++) delete[] typenames[i];
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delete[] typenames;
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if (vformat) {
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for (int i = 0; i < nfield; i++) delete [] vformat[i];
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delete [] vformat;
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for (int i = 0; i < nfield; i++) delete[] vformat[i];
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delete[] vformat;
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}
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if (format_column_user) {
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for (int i = 0; i < nfield; i++) delete [] format_column_user[i];
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delete [] format_column_user;
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for (int i = 0; i < nfield; i++) delete[] format_column_user[i];
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delete[] format_column_user;
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}
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delete [] columns;
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delete[] columns;
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}
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/* ---------------------------------------------------------------------- */
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@ -262,7 +262,7 @@ void DumpCustom::init_style()
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{
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// format = copy of default or user-specified line format
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delete [] format;
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delete[] format;
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if (format_line_user) format = utils::strdup(format_line_user);
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else format = utils::strdup(format_default);
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@ -277,7 +277,7 @@ void DumpCustom::init_style()
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int i=0;
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for (auto word : words) {
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delete [] vformat[i];
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delete[] vformat[i];
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if (format_column_user[i])
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vformat[i] = utils::strdup(std::string(format_column_user[i]) + " ");
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@ -1429,6 +1429,7 @@ int DumpCustom::parse_fields(int narg, char **arg)
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ArgInfo argi(arg[iarg],ArgInfo::COMPUTE|ArgInfo::FIX|ArgInfo::VARIABLE
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|ArgInfo::DNAME|ArgInfo::INAME);
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argindex[iarg] = argi.get_index1();
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auto name = argi.get_name();
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switch (argi.get_type()) {
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@ -1443,21 +1444,19 @@ int DumpCustom::parse_fields(int narg, char **arg)
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pack_choice[iarg] = &DumpCustom::pack_compute;
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vtype[iarg] = Dump::DOUBLE;
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n = modify->find_compute(argi.get_name());
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if (n < 0) error->all(FLERR,"Could not find dump custom compute ID");
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n = modify->find_compute(name);
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if (n < 0) error->all(FLERR,"Could not find dump custom compute ID: {}",name);
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if (modify->compute[n]->peratom_flag == 0)
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error->all(FLERR,"Dump custom compute does not compute per-atom info");
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error->all(FLERR,"Dump custom compute {} does not compute per-atom info",name);
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if (argi.get_dim() == 0 && modify->compute[n]->size_peratom_cols > 0)
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error->all(FLERR,
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"Dump custom compute does not calculate per-atom vector");
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error->all(FLERR,"Dump custom compute {} does not calculate per-atom vector",name);
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if (argi.get_dim() > 0 && modify->compute[n]->size_peratom_cols == 0)
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error->all(FLERR,
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"Dump custom compute does not calculate per-atom array");
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error->all(FLERR,"Dump custom compute {} does not calculate per-atom array",name);
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if (argi.get_dim() > 0 &&
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argi.get_index1() > modify->compute[n]->size_peratom_cols)
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error->all(FLERR,"Dump custom compute vector is accessed out-of-range");
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error->all(FLERR,"Dump custom compute {} vector is accessed out-of-range",name);
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field2index[iarg] = add_compute(argi.get_name());
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field2index[iarg] = add_compute(name);
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break;
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// fix value = f_ID
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@ -1467,19 +1466,19 @@ int DumpCustom::parse_fields(int narg, char **arg)
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pack_choice[iarg] = &DumpCustom::pack_fix;
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vtype[iarg] = Dump::DOUBLE;
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n = modify->find_fix(argi.get_name());
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if (n < 0) error->all(FLERR,"Could not find dump custom fix ID");
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n = modify->find_fix(name);
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if (n < 0) error->all(FLERR,"Could not find dump custom fix ID: {}",name);
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if (modify->fix[n]->peratom_flag == 0)
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error->all(FLERR,"Dump custom fix does not compute per-atom info");
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error->all(FLERR,"Dump custom fix {} does not compute per-atom info",name);
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if (argi.get_dim() == 0 && modify->fix[n]->size_peratom_cols > 0)
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error->all(FLERR,"Dump custom fix does not compute per-atom vector");
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error->all(FLERR,"Dump custom fix {} does not compute per-atom vector",name);
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if (argi.get_dim() > 0 && modify->fix[n]->size_peratom_cols == 0)
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error->all(FLERR,"Dump custom fix does not compute per-atom array");
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error->all(FLERR,"Dump custom fix {} does not compute per-atom array",name);
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if (argi.get_dim() > 0 &&
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argi.get_index1() > modify->fix[n]->size_peratom_cols)
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error->all(FLERR,"Dump custom fix vector is accessed out-of-range");
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error->all(FLERR,"Dump custom fix {} vector is accessed out-of-range",name);
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field2index[iarg] = add_fix(argi.get_name());
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field2index[iarg] = add_fix(name);
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break;
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// variable value = v_name
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@ -1488,12 +1487,12 @@ int DumpCustom::parse_fields(int narg, char **arg)
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pack_choice[iarg] = &DumpCustom::pack_variable;
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vtype[iarg] = Dump::DOUBLE;
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n = input->variable->find(argi.get_name());
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if (n < 0) error->all(FLERR,"Could not find dump custom variable name");
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n = input->variable->find(name);
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if (n < 0) error->all(FLERR,"Could not find dump custom variable name {}",name);
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if (input->variable->atomstyle(n) == 0)
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error->all(FLERR,"Dump custom variable is not atom-style variable");
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error->all(FLERR,"Dump custom variable {} is not atom-style variable",name);
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field2index[iarg] = add_variable(argi.get_name());
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field2index[iarg] = add_variable(name);
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break;
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// custom per-atom floating point value = d_ID
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@ -1503,14 +1502,14 @@ int DumpCustom::parse_fields(int narg, char **arg)
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vtype[iarg] = Dump::DOUBLE;
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tmp = -1;
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n = atom->find_custom(argi.get_name(),tmp);
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n = atom->find_custom(name,tmp);
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if (n < 0)
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error->all(FLERR,"Could not find custom per-atom property ID");
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error->all(FLERR,"Could not find custom per-atom property ID: {}", name);
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if (tmp != 1)
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error->all(FLERR,"Custom per-atom property ID is not floating point");
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error->all(FLERR,"Custom per-atom property ID {} is not floating point", name);
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field2index[iarg] = add_custom(argi.get_name(),1);
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field2index[iarg] = add_custom(name,1);
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break;
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// custom per-atom integer value = i_ID
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@ -1520,14 +1519,14 @@ int DumpCustom::parse_fields(int narg, char **arg)
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vtype[iarg] = Dump::INT;
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tmp = -1;
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n = atom->find_custom(argi.get_name(),tmp);
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n = atom->find_custom(name,tmp);
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if (n < 0)
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error->all(FLERR,"Could not find custom per-atom property ID");
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error->all(FLERR,"Could not find custom per-atom property ID: {}", name);
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if (tmp != 0)
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error->all(FLERR,"Custom per-atom property ID is not integer");
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error->all(FLERR,"Custom per-atom property ID {} is not integer", name);
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field2index[iarg] = add_custom(argi.get_name(),0);
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field2index[iarg] = add_custom(name,0);
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break;
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default:
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@ -1554,7 +1553,7 @@ int DumpCustom::add_compute(const char *id)
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id_compute = (char **)
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memory->srealloc(id_compute,(ncompute+1)*sizeof(char *),"dump:id_compute");
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delete [] compute;
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delete[] compute;
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compute = new Compute*[ncompute+1];
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id_compute[ncompute] = utils::strdup(id);
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@ -1577,7 +1576,7 @@ int DumpCustom::add_fix(const char *id)
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id_fix = (char **)
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memory->srealloc(id_fix,(nfix+1)*sizeof(char *),"dump:id_fix");
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delete [] fix;
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delete[] fix;
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fix = new Fix*[nfix+1];
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id_fix[nfix] = utils::strdup(id);
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@ -1601,9 +1600,9 @@ int DumpCustom::add_variable(const char *id)
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id_variable = (char **)
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memory->srealloc(id_variable,(nvariable+1)*sizeof(char *),
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"dump:id_variable");
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delete [] variable;
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delete[] variable;
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variable = new int[nvariable+1];
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delete [] vbuf;
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delete[] vbuf;
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vbuf = new double*[nvariable+1];
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for (int i = 0; i <= nvariable; i++) vbuf[i] = nullptr;
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@ -1648,8 +1647,8 @@ int DumpCustom::modify_param(int narg, char **arg)
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else {
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iregion = domain->find_region(arg[1]);
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if (iregion == -1)
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error->all(FLERR,"Dump_modify region ID does not exist");
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delete [] idregion;
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error->all(FLERR,"Dump_modify region ID {} does not exist",arg[1]);
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delete[] idregion;
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idregion = utils::strdup(arg[1]);
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}
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return 2;
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@ -1661,7 +1660,7 @@ int DumpCustom::modify_param(int narg, char **arg)
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if (strcmp(arg[1],"none") == 0) {
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// just clear format_column_user allocated by this dump child class
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for (int i = 0; i < nfield; i++) {
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delete [] format_column_user[i];
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delete[] format_column_user[i];
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format_column_user[i] = nullptr;
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}
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return 2;
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@ -1670,17 +1669,16 @@ int DumpCustom::modify_param(int narg, char **arg)
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if (narg < 3) error->all(FLERR,"Illegal dump_modify command");
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if (strcmp(arg[1],"int") == 0) {
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delete [] format_int_user;
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delete[] format_int_user;
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format_int_user = utils::strdup(arg[2]);
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delete [] format_bigint_user;
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delete[] format_bigint_user;
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int n = strlen(format_int_user) + 8;
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format_bigint_user = new char[n];
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// replace "d" in format_int_user with bigint format specifier
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// use of &str[1] removes leading '%' from BIGINT_FORMAT string
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char *ptr = strchr(format_int_user,'d');
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if (ptr == nullptr)
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error->all(FLERR,
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"Dump_modify int format does not contain d character");
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error->all(FLERR,"Dump_modify int format does not contain d character");
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char str[8];
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sprintf(str,"%s",BIGINT_FORMAT);
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*ptr = '\0';
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@ -1688,14 +1686,14 @@ int DumpCustom::modify_param(int narg, char **arg)
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*ptr = 'd';
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} else if (strcmp(arg[1],"float") == 0) {
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delete [] format_float_user;
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delete[] format_float_user;
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format_float_user = utils::strdup(arg[2]);
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} else {
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int i = utils::inumeric(FLERR,arg[1],false,lmp) - 1;
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if (i < 0 || i >= nfield)
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error->all(FLERR,"Illegal dump_modify command");
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if (format_column_user[i]) delete [] format_column_user[i];
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if (format_column_user[i]) delete[] format_column_user[i];
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format_column_user[i] = utils::strdup(arg[2]);
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}
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return 3;
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@ -1703,10 +1701,10 @@ int DumpCustom::modify_param(int narg, char **arg)
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if (strcmp(arg[0],"element") == 0) {
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if (narg < ntypes+1)
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error->all(FLERR,"Dump_modify element names do not match atom types");
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error->all(FLERR,"Number of dump_modify element names does not match number of atom types");
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for (int i = 1; i <= ntypes; i++) delete [] typenames[i];
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delete [] typenames;
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for (int i = 1; i <= ntypes; i++) delete[] typenames[i];
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delete[] typenames;
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typenames = new char*[ntypes+1];
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for (int itype = 1; itype <= ntypes; itype++) {
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typenames[itype] = utils::strdup(arg[itype]);
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@ -1739,7 +1737,7 @@ int DumpCustom::modify_param(int narg, char **arg)
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thresh_last = nullptr;
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for (int i = 0; i < nthreshlast; i++) {
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modify->delete_fix(thresh_fixID[i]);
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delete [] thresh_fixID[i];
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delete[] thresh_fixID[i];
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}
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thresh_fix = nullptr;
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thresh_fixID = nullptr;
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@ -1850,6 +1848,7 @@ int DumpCustom::modify_param(int narg, char **arg)
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ArgInfo argi(arg[1],ArgInfo::COMPUTE|ArgInfo::FIX|ArgInfo::VARIABLE
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|ArgInfo::DNAME|ArgInfo::INAME);
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argindex[nfield+nthresh] = argi.get_index1();
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auto name = argi.get_name();
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switch (argi.get_type()) {
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@ -1862,23 +1861,20 @@ int DumpCustom::modify_param(int narg, char **arg)
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case ArgInfo::COMPUTE:
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thresh_array[nthresh] = COMPUTE;
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n = modify->find_compute(argi.get_name());
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if (n < 0) error->all(FLERR,"Could not find dump modify compute ID");
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n = modify->find_compute(name);
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if (n < 0) error->all(FLERR,"Could not find dump modify compute ID: {}",name);
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if (modify->compute[n]->peratom_flag == 0)
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error->all(FLERR,
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"Dump modify compute ID does not compute per-atom info");
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error->all(FLERR,"Dump modify compute ID {} does not compute per-atom info",name);
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if (argi.get_dim() == 0 && modify->compute[n]->size_peratom_cols > 0)
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error->all(FLERR,
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"Dump modify compute ID does not compute per-atom vector");
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error->all(FLERR,"Dump modify compute ID {} does not compute per-atom vector",name);
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if (argi.get_index1() > 0 && modify->compute[n]->size_peratom_cols == 0)
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error->all(FLERR,
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"Dump modify compute ID does not compute per-atom array");
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error->all(FLERR,"Dump modify compute ID {} does not compute per-atom array",name);
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if (argi.get_index1() > 0 &&
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argi.get_index1() > modify->compute[n]->size_peratom_cols)
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error->all(FLERR,"Dump modify compute ID vector is not large enough");
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error->all(FLERR,"Dump modify compute ID {} vector is not large enough",name);
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field2index[nfield+nthresh] = add_compute(argi.get_name());
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field2index[nfield+nthresh] = add_compute(name);
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break;
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// fix value = f_ID
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@ -1886,20 +1882,19 @@ int DumpCustom::modify_param(int narg, char **arg)
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case ArgInfo::FIX:
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thresh_array[nthresh] = FIX;
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n = modify->find_fix(argi.get_name());
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if (n < 0) error->all(FLERR,"Could not find dump modify fix ID");
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n = modify->find_fix(name);
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if (n < 0) error->all(FLERR,"Could not find dump modify fix ID: {}",name);
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if (modify->fix[n]->peratom_flag == 0)
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error->all(FLERR,"Dump modify fix ID does not compute per-atom info");
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error->all(FLERR,"Dump modify fix ID {} does not compute per-atom info",name);
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if (argi.get_dim() == 0 && modify->fix[n]->size_peratom_cols > 0)
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error->all(FLERR,"Dump modify fix ID does not compute per-atom vector");
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error->all(FLERR,"Dump modify fix ID {} does not compute per-atom vector",name);
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if (argi.get_index1() > 0 && modify->fix[n]->size_peratom_cols == 0)
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error->all(FLERR,"Dump modify fix ID does not compute per-atom array");
|
||||
if (argi.get_index1() > 0 &&
|
||||
argi.get_index1() > modify->fix[n]->size_peratom_cols)
|
||||
error->all(FLERR,"Dump modify fix ID vector is not large enough");
|
||||
error->all(FLERR,"Dump modify fix ID {} does not compute per-atom array",name);
|
||||
if (argi.get_index1() > 0 && argi.get_index1() > modify->fix[n]->size_peratom_cols)
|
||||
error->all(FLERR,"Dump modify fix ID {} vector is not large enough",name);
|
||||
|
||||
field2index[nfield+nthresh] = add_fix(argi.get_name());
|
||||
field2index[nfield+nthresh] = add_fix(name);
|
||||
break;
|
||||
|
||||
// variable value = v_ID
|
||||
@ -1907,12 +1902,12 @@ int DumpCustom::modify_param(int narg, char **arg)
|
||||
|
||||
case ArgInfo::VARIABLE:
|
||||
thresh_array[nthresh] = VARIABLE;
|
||||
n = input->variable->find(argi.get_name());
|
||||
if (n < 0) error->all(FLERR,"Could not find dump modify variable name");
|
||||
n = input->variable->find(name);
|
||||
if (n < 0) error->all(FLERR,"Could not find dump modify variable name: {}",name);
|
||||
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;
|
||||
|
||||
// custom per atom floating point value = d_ID
|
||||
@ -1920,12 +1915,11 @@ int DumpCustom::modify_param(int narg, char **arg)
|
||||
case ArgInfo::DNAME:
|
||||
thresh_array[nthresh] = DNAME;
|
||||
tmp = -1;
|
||||
n = atom->find_custom(argi.get_name(),tmp);
|
||||
n = atom->find_custom(name,tmp);
|
||||
if ((n < 0) || (tmp != 1))
|
||||
error->all(FLERR,"Could not find dump modify "
|
||||
"custom atom floating point property ID");
|
||||
error->all(FLERR,"Could not find dump modify custom atom floating point property ID: {}",name);
|
||||
|
||||
field2index[nfield+nthresh] = add_custom(argi.get_name(),1);
|
||||
field2index[nfield+nthresh] = add_custom(name,1);
|
||||
break;
|
||||
|
||||
// custom per atom integer value = i_ID
|
||||
@ -1933,16 +1927,15 @@ int DumpCustom::modify_param(int narg, char **arg)
|
||||
case ArgInfo::INAME:
|
||||
thresh_array[nthresh] = INAME;
|
||||
tmp = -1;
|
||||
n = atom->find_custom(argi.get_name(),tmp);
|
||||
n = atom->find_custom(name,tmp);
|
||||
if ((n < 0) || (tmp != 0))
|
||||
error->all(FLERR,"Could not find dump modify "
|
||||
"custom atom integer property ID");
|
||||
error->all(FLERR,"Could not find dump modify custom atom integer property ID: {}",name);
|
||||
|
||||
field2index[nfield+nthresh] = add_custom(argi.get_name(),0);
|
||||
field2index[nfield+nthresh] = add_custom(name,0);
|
||||
break;
|
||||
|
||||
default:
|
||||
error->all(FLERR,"Invalid dump_modify thresh attribute");
|
||||
error->all(FLERR,"Invalid dump_modify thresh attribute: {}",name);
|
||||
break;
|
||||
}
|
||||
}
|
||||
|
||||
Reference in New Issue
Block a user