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Revert "update the write function"

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This reverts commit d6edbf6bcd.
This commit is contained in:
Yaser Afshar
2021-12-02 05:52:22 -06:00
parent 0894bc2682
commit a3bc8a3067
1 changed files with 31 additions and 52 deletions
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83
src/atom_vec.cpp
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@ -2090,19 +2090,13 @@ int AtomVec::pack_bond(tagint **buf)
void AtomVec::write_bond(FILE *fp, int n, tagint **buf, int index)
{
if (atom->types_style == Atom::LABELS) {
auto &btypelabel = atom->lmaps[0]->btypelabel;
for (int i = 0; i < n; i++) {
fmt::print(fp,"{} {} {} {}\n",index,
btypelabel[buf[i][0]-1],buf[i][1],buf[i][2]);
index++;
}
} else {
for (int i = 0; i < n; i++) {
fmt::print(fp,"{} {} {} {}\n",index,
buf[i][0],buf[i][1],buf[i][2]);
index++;
}
std::string typestr;
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];
fmt::print(fp,"{} {} {} {}\n",index,typestr,buf[i][1],buf[i][2]);
index++;
}
}
@ -2162,19 +2156,14 @@ int AtomVec::pack_angle(tagint **buf)
void AtomVec::write_angle(FILE *fp, int n, tagint **buf, int index)
{
if (atom->types_style == Atom::LABELS) {
auto &atypelabel = atom->lmaps[0]->atypelabel;
for (int i = 0; i < n; i++) {
fmt::print(fp,"{} {} {} {} {}\n",index,
atypelabel[buf[i][0]-1],buf[i][1],buf[i][2],buf[i][3]);
index++;
}
} else {
for (int i = 0; i < n; i++) {
fmt::print(fp,"{} {} {} {} {}\n",index,
buf[i][0],buf[i][1],buf[i][2],buf[i][3]);
index++;
}
std::string typestr;
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];
fmt::print(fp,"{} {} {} {} {}\n",index,
typestr,buf[i][1],buf[i][2],buf[i][3]);
index++;
}
}
@ -2232,19 +2221,14 @@ int AtomVec::pack_dihedral(tagint **buf)
void AtomVec::write_dihedral(FILE *fp, int n, tagint **buf, int index)
{
if (atom->types_style == Atom::LABELS) {
auto &dtypelabel = atom->lmaps[0]->dtypelabel;
for (int i = 0; i < n; i++) {
fmt::print(fp,"{} {} {} {} {} {}\n",index,dtypelabel[buf[i][0]-1],
buf[i][1],buf[i][2],buf[i][3],buf[i][4]);
index++;
}
} else {
for (int i = 0; i < n; i++) {
fmt::print(fp,"{} {} {} {} {} {}\n",index,buf[i][0],
buf[i][1],buf[i][2],buf[i][3],buf[i][4]);
index++;
}
std::string typestr;
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];
fmt::print(fp,"{} {} {} {} {} {}\n",index,typestr,
buf[i][1],buf[i][2],buf[i][3],buf[i][4]);
index++;
}
}
@ -2302,19 +2286,14 @@ int AtomVec::pack_improper(tagint **buf)
void AtomVec::write_improper(FILE *fp, int n, tagint **buf, int index)
{
if (atom->types_style == Atom::LABELS) {
auto &itypelabel = atom->lmaps[0]->itypelabel;
for (int i = 0; i < n; i++) {
fmt::print(fp,"{} {} {} {} {} {}\n",index,itypelabel[buf[i][0]-1],
buf[i][1],buf[i][2],buf[i][3],buf[i][4]);
index++;
}
} else {
for (int i = 0; i < n; i++) {
fmt::print(fp,"{} {} {} {} {} {}\n",index,buf[i][0],
buf[i][1],buf[i][2],buf[i][3],buf[i][4]);
index++;
}
std::string typestr;
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];
fmt::print(fp,"{} {} {} {} {} {}\n",index,typestr,
buf[i][1],buf[i][2],buf[i][3],buf[i][4]);
index++;
}
}