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begin unfeaturing multiple label maps feature

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This commit is contained in:
Jacob Gissinger
2022-08-09 01:01:31 -04:00
parent 8c8084a027
commit 363b80f85c
10 changed files with 49 additions and 86 deletions
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10
src/atom_vec.cpp
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@ -1822,7 +1822,7 @@ void AtomVec::write_data(FILE *fp, int n, double **buf)
if (cols == 0) {
if (atom->types_style == Atom::LABELS &&
atom->peratom[mdata_atom.index[nn]].name == "type") {
fmt::print(fp," {}",atom->lmaps[0]->typelabel[ubuf(buf[i][j++]).i-1]);
fmt::print(fp," {}",atom->lmap->typelabel[ubuf(buf[i][j++]).i-1]);
continue;
}
fmt::print(fp, " {}", ubuf(buf[i][j++]).i);
@ -2036,7 +2036,7 @@ void AtomVec::write_bond(FILE *fp, int n, tagint **buf, int index)
for (int i = 0; i < n; i++) {
typestr = std::to_string(buf[i][0]);
if (atom->types_style == Atom::LABELS)
typestr = atom->lmaps[0]->btypelabel[buf[i][0]-1];
typestr = atom->lmap->btypelabel[buf[i][0]-1];
fmt::print(fp, "{} {} {} {}\n", index, typestr, buf[i][1], buf[i][2]);
index++;
}
@ -2102,7 +2102,7 @@ void AtomVec::write_angle(FILE *fp, int n, tagint **buf, int index)
for (int i = 0; i < n; i++) {
typestr = std::to_string(buf[i][0]);
if (atom->types_style == Atom::LABELS)
typestr = atom->lmaps[0]->atypelabel[buf[i][0]-1];
typestr = atom->lmap->atypelabel[buf[i][0]-1];
fmt::print(fp, "{} {} {} {} {}\n", index,
typestr, buf[i][1], buf[i][2], buf[i][3]);
index++;
@ -2167,7 +2167,7 @@ void AtomVec::write_dihedral(FILE *fp, int n, tagint **buf, int index)
for (int i = 0; i < n; i++) {
typestr = std::to_string(buf[i][0]);
if (atom->types_style == Atom::LABELS)
typestr = atom->lmaps[0]->dtypelabel[buf[i][0]-1];
typestr = atom->lmap->dtypelabel[buf[i][0]-1];
fmt::print(fp, "{} {} {} {} {} {}\n", index, typestr,
buf[i][1], buf[i][2], buf[i][3], buf[i][4]);
index++;
@ -2232,7 +2232,7 @@ void AtomVec::write_improper(FILE *fp, int n, tagint **buf, int index)
for (int i = 0; i < n; i++) {
typestr = std::to_string(buf[i][0]);
if (atom->types_style == Atom::LABELS)
typestr = atom->lmaps[0]->itypelabel[buf[i][0]-1];
typestr = atom->lmap->itypelabel[buf[i][0]-1];
fmt::print(fp, "{} {} {} {} {} {}\n", index, typestr,
buf[i][1], buf[i][2], buf[i][3], buf[i][4]);
index++;