ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

force unique labels in data file

Browse Source 
note: not possible to create duplicate label in a second data file (if duplicate, assigns to existing label)
still need to enforce unique labels when using labelmap command
This commit is contained in:
Jacob Gissinger
2021-11-07 01:01:41 -04:00
parent 3fc47a9366
commit 5bc399c22b
2 changed files with 36 additions and 19 deletions
Download Patch File Download Diff File Expand all files Collapse all files

31
src/label_map.cpp
View File

@ -242,30 +242,47 @@ int LabelMap::search(const std::string &mylabel,
}
/* ----------------------------------------------------------------------
check if all types have been assigned a type label
check that all types have been assigned a unique type label
------------------------------------------------------------------------- */
int LabelMap::is_complete(int mode)
{
int i,j;
if (mode == Atom::ATOM)
for (int i = 0; i < natomtypes; i++)
if (typelabel[i].empty()) return 0;
for (i = 0; i < natomtypes; i++) {
if (typelabel[i].empty()) return 0;
for (j = i+1; j < natomtypes; j++)
if (typelabel[i] == typelabel[j]) return 0;
}
if (force->bond && mode == Atom::BOND)
for (int i = 0; i < nbondtypes; i++)
for (i = 0; i < nbondtypes; i++) {
if (btypelabel[i].empty()) return 0;
for (j = i+1; j < nbondtypes; j++)
if (btypelabel[i] == btypelabel[j]) return 0;
}
if (force->angle && mode == Atom::ANGLE)
for (int i = 0; i < nangletypes; i++)
for (i = 0; i < nangletypes; i++) {
if (atypelabel[i].empty()) return 0;
for (j = i+1; j < nangletypes; j++)
if (atypelabel[i] == atypelabel[j]) return 0;
}
if (force->dihedral && mode == Atom::DIHEDRAL)
for (int i = 0; i < ndihedraltypes; i++)
for (i = 0; i < ndihedraltypes; i++) {
if (dtypelabel[i].empty()) return 0;
for (j = i+1; j < ndihedraltypes; j++)
if (dtypelabel[i] == dtypelabel[j]) return 0;
}
if (force->improper && mode == Atom::IMPROPER)
for (int i = 0; i < nimpropertypes; i++)
for (i = 0; i < nimpropertypes; i++) {
if (itypelabel[i].empty()) return 0;
for (j = i+1; j < nimpropertypes; j++)
if (itypelabel[i] == itypelabel[j]) return 0;
}
return 1;
}