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dump custom, 'typelabel' attribute

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writing strings to dump files previously was not implemented in general way.
did not refactor to make more general.
NOTE: added value to middle of enum
This commit is contained in:
Jacob Gissinger
2024-05-27 23:58:58 -04:00
parent d42b8ebb6c
commit bd5c600608
4 changed files with 30 additions and 14 deletions
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18
src/dump_custom.cpp
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@ -23,6 +23,7 @@
#include "fix_store_atom.h"
#include "group.h"
#include "input.h"
#include "label_map.h"
#include "memory.h"
#include "modify.h"
#include "region.h"
@ -36,7 +37,7 @@ using namespace LAMMPS_NS;
// customize by adding keyword
// also customize compute_property_atom.cpp
enum{ID,MOL,PROC,PROCP1,TYPE,ELEMENT,MASS,
enum{ID,MOL,PROC,PROCP1,TYPE,TYPELABEL,ELEMENT,MASS,
X,Y,Z,XS,YS,ZS,XSTRI,YSTRI,ZSTRI,XU,YU,ZU,XUTRI,YUTRI,ZUTRI,
XSU,YSU,ZSU,XSUTRI,YSUTRI,ZSUTRI,
IX,IY,IZ,
@ -140,6 +141,7 @@ DumpCustom::DumpCustom(LAMMPS *lmp, int narg, char **arg) :
if (vtype[i] == Dump::INT) cols += "%d ";
else if (vtype[i] == Dump::DOUBLE) cols += "%g ";
else if (vtype[i] == Dump::STRING) cols += "%s ";
else if (vtype[i] == Dump::STRING2) cols += "%s ";
else if (vtype[i] == Dump::BIGINT) cols += BIGINT_FORMAT " ";
vformat[i] = nullptr;
}
@ -695,7 +697,12 @@ int DumpCustom::count()
for (i = 0; i < nlocal; i++) dchoose[i] = type[i];
ptr = dchoose;
nstride = 1;
} else if (thresh_array[ithresh] == ELEMENT) {
} else if (thresh_array[ithresh] == TYPELABEL) { // dead code?
int *type = atom->type;
for (i = 0; i < nlocal; i++) dchoose[i] = type[i];
ptr = dchoose;
nstride = 1;
} else if (thresh_array[ithresh] == ELEMENT) { // dead code?
int *type = atom->type;
for (i = 0; i < nlocal; i++) dchoose[i] = type[i];
ptr = dchoose;
@ -1235,6 +1242,8 @@ int DumpCustom::convert_string(int n, double *mybuf)
offset += sprintf(&sbuf[offset],vformat[j],mybuf[m]);
else if (vtype[j] == Dump::STRING)
offset += sprintf(&sbuf[offset],vformat[j],typenames[(int) mybuf[m]]);
else if (vtype[j] == Dump::STRING2)
offset += sprintf(&sbuf[offset],vformat[j],atom->lmap->typelabel[(int) mybuf[m]-1].c_str());
else if (vtype[j] == Dump::BIGINT)
offset += sprintf(&sbuf[offset],vformat[j],
static_cast<bigint> (mybuf[m]));
@ -1283,6 +1292,8 @@ void DumpCustom::write_lines(int n, double *mybuf)
else if (vtype[j] == Dump::DOUBLE) fprintf(fp,vformat[j],mybuf[m]);
else if (vtype[j] == Dump::STRING)
fprintf(fp,vformat[j],typenames[(int) mybuf[m]]);
else if (vtype[j] == Dump::STRING2)
fprintf(fp,vformat[j],atom->lmap->typelabel[(int) mybuf[m]-1].c_str());
else if (vtype[j] == Dump::BIGINT)
fprintf(fp,vformat[j],static_cast<bigint> (mybuf[m]));
m++;
@ -1323,6 +1334,9 @@ int DumpCustom::parse_fields(int narg, char **arg)
} else if (strcmp(arg[iarg],"element") == 0) {
pack_choice[iarg] = &DumpCustom::pack_type;
vtype[iarg] = Dump::STRING;
} else if (strcmp(arg[iarg],"typelabel") == 0) {
pack_choice[iarg] = &DumpCustom::pack_type;
vtype[iarg] = Dump::STRING2;
} else if (strcmp(arg[iarg],"mass") == 0) {
pack_choice[iarg] = &DumpCustom::pack_mass;
vtype[iarg] = Dump::DOUBLE;