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refactor to use read_data local lmap

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also add errors to enforce order of read_data sections
This commit is contained in:
Jacob Gissinger
2021-01-07 10:37:24 -05:00
parent fef2d178e4
commit 48e1d202fe
5 changed files with 131 additions and 14 deletions
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68
src/read_data.cpp Normal file → Executable file
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@ -490,6 +490,18 @@ void ReadData::command(int narg, char **arg)
domain->set_local_box();
}
// allocate space for type label map
if (firstpass) {
lmap = new LabelMap(lmp);
lmap->natomtypes = ntypes;
lmap->nbondtypes = nbondtypes;
lmap->nangletypes = nangletypes;
lmap->ndihedraltypes = ndihedraltypes;
lmap->nimpropertypes = nimpropertypes;
lmap->allocate_type_labels();
}
// customize for new sections
// read rest of file in free format
@ -715,28 +727,47 @@ void ReadData::command(int narg, char **arg)
else skip_lines(nimpropertypes);
} else if (strcmp(keyword,"Atom Type Labels") == 0) {
if (firstpass) typelabels(atom->lmap->typelabel,ntypes);
else skip_lines(ntypes);
if (firstpass) {
if (atomflag == 1)
error->all(FLERR,"Must read Atom Type Labels before Atoms");
typelabels(lmap->typelabel,ntypes);
} else skip_lines(ntypes);
} else if (strcmp(keyword,"Bond Type Labels") == 0) {
if (nbondtypes)
if (firstpass) typelabels(atom->lmap->btypelabel,nbondtypes);
else skip_lines(nbondtypes);
if (nbondtypes) {
if (firstpass) {
if (bondflag == 1)
error->all(FLERR,"Must read Bond Type Labels before Bonds");
typelabels(lmap->btypelabel,nbondtypes);
} else skip_lines(nbondtypes);
}
} else if (strcmp(keyword,"Angle Type Labels") == 0) {
if (nangletypes)
if (firstpass) typelabels(atom->lmap->atypelabel,nangletypes);
else skip_lines(nangletypes);
if (nangletypes) {
if (firstpass) {
if (angleflag == 1)
error->all(FLERR,"Must read Angle Type Labels before Angles");
typelabels(lmap->atypelabel,nangletypes);
} else skip_lines(nangletypes);
}
} else if (strcmp(keyword,"Dihedral Type Labels") == 0) {
if (ndihedraltypes)
if (firstpass) typelabels(atom->lmap->dtypelabel,ndihedraltypes);
else skip_lines(ndihedraltypes);
if (ndihedraltypes) {
if (firstpass) {
if (dihedralflag == 1)
error->all(FLERR,"Must read Dihedral Type Labels before Dihedrals");
typelabels(lmap->dtypelabel,ndihedraltypes);
} else skip_lines(ndihedraltypes);
}
} else if (strcmp(keyword,"Improper Type Labels") == 0) {
if (nimpropertypes)
if (firstpass) typelabels(atom->lmap->itypelabel,nimpropertypes);
else skip_lines(nimpropertypes);
if (nimpropertypes) {
if (firstpass) {
if (improperflag == 1)
error->all(FLERR,"Must read Improper Type Labels before Impropers");
typelabels(lmap->itypelabel,nimpropertypes);
} else skip_lines(nimpropertypes);
}
} else error->all(FLERR,fmt::format("Unknown identifier in data file: {}",
keyword));
@ -1949,6 +1980,15 @@ void ReadData::typelabels(std::vector<std::string> &mytypelabel, int myntypes)
buf = next + 1;
}
delete [] typelabel;
// if first data file, assign this label map to atom class
// else, determine mapping to let labels override numeric types
if (addflag == NONE) {
lmap->copy_lmap(lmap,atom->lmap);
} else {
; // get lmap2lmap mapping. ...in progress...
}
}
/* ----------------------------------------------------------------------