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first stab at implementing dump_modify colname

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This commit is contained in:
Axel Kohlmeyer
2022-04-01 07:41:13 -04:00
parent 4042a52db1
commit ce67cb0ca1
8 changed files with 115 additions and 56 deletions
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36
src/dump_custom.cpp
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@ -55,14 +55,11 @@ enum{LT,LE,GT,GE,EQ,NEQ,XOR};
DumpCustom::DumpCustom(LAMMPS *lmp, int narg, char **arg) :
Dump(lmp, narg, arg),
idregion(nullptr), thresh_array(nullptr), thresh_op(nullptr), thresh_value(nullptr),
thresh_last(nullptr), thresh_fix(nullptr),
thresh_fixID(nullptr), thresh_first(nullptr),
earg(nullptr), vtype(nullptr), vformat(nullptr), columns(nullptr), choose(nullptr),
dchoose(nullptr), clist(nullptr), field2index(nullptr),
argindex(nullptr), id_compute(nullptr),
compute(nullptr), id_fix(nullptr), fix(nullptr),
id_variable(nullptr), variable(nullptr),
vbuf(nullptr), id_custom(nullptr), custom(nullptr), custom_flag(nullptr),
thresh_last(nullptr), thresh_fix(nullptr), thresh_fixID(nullptr), thresh_first(nullptr),
earg(nullptr), vtype(nullptr), vformat(nullptr), columns(nullptr), columns_default(nullptr),
choose(nullptr), dchoose(nullptr), clist(nullptr), field2index(nullptr), argindex(nullptr),
id_compute(nullptr), compute(nullptr), id_fix(nullptr), fix(nullptr), id_variable(nullptr),
variable(nullptr), vbuf(nullptr), id_custom(nullptr), custom(nullptr), custom_flag(nullptr),
typenames(nullptr), pack_choice(nullptr)
{
if (narg == 5) error->all(FLERR,"No dump custom arguments specified");
@ -180,13 +177,14 @@ DumpCustom::DumpCustom(LAMMPS *lmp, int narg, char **arg) :
// setup column string
cols.clear();
keyword_user.resize(nfield);
for (int iarg = 0; iarg < nfield; iarg++) {
key2col[earg[iarg]] = iarg;
keyword_user[iarg].clear();
if (cols.size()) cols += " ";
cols += earg[iarg];
cols += " ";
}
// remove trailing blank and copy
cols.resize(cols.size()-1);
columns = utils::strdup(cols);
columns_default = utils::strdup(cols);
}
/* ---------------------------------------------------------------------- */
@ -257,6 +255,7 @@ DumpCustom::~DumpCustom()
delete[] format_column_user;
}
delete[] columns_default;
delete[] columns;
}
@ -264,6 +263,19 @@ DumpCustom::~DumpCustom()
void DumpCustom::init_style()
{
// assemble ITEMS: column string from defaults and user values
delete[] columns;
std::string combined;
int icol = 0;
for (auto item : utils::split_words(columns_default)) {
if (combined.size()) combined += " ";
if (keyword_user[icol].size()) combined += keyword_user[icol];
else combined += item;
++icol;
}
columns = utils::strdup(combined);
// format = copy of default or user-specified line format
delete[] format;