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labels: introduce framework for multiple data files

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subsequent data files merge types with first

starting with support for selected atom types sections, will attach small example to PR
This commit is contained in:
Jacob Gissinger
2021-01-08 23:22:19 -05:00
parent d01b19923d
commit 03b697a6e0
7 changed files with 83 additions and 89 deletions
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74
src/label_map.cpp
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@ -97,74 +97,60 @@ void LabelMap::allocate_type_labels()
else, put new label in next available slot
------------------------------------------------------------------------- */
void LabelMap::merge_lmap(class LabelMap *lmap2)
void LabelMap::merge_lmap(LabelMap *lmap2, int mode)
{
for (int i = 0; i < lmap2->natomtypes; i++)
find_or_create(lmap2->typelabel[i],typelabel,natomtypes);
if (mode == ATOM)
for (int i = 0; i < lmap2->natomtypes; i++)
find_or_create(lmap2->typelabel[i],typelabel,natomtypes);
if (force->bond) {
if (mode == BOND)
for (int i = 0; i < lmap2->nbondtypes; i++)
find_or_create(lmap2->btypelabel[i],btypelabel,nbondtypes);
}
if (force->angle) {
if (mode == ANGLE)
for (int i = 0; i < lmap2->nangletypes; i++)
find_or_create(lmap2->atypelabel[i],atypelabel,nangletypes);
}
if (force->dihedral) {
if (mode == DIHEDRAL)
for (int i = 0; i < lmap2->ndihedraltypes; i++)
find_or_create(lmap2->dtypelabel[i],dtypelabel,ndihedraltypes);
}
if (force->improper) {
if (mode == IMPROPER)
for (int i = 0; i < lmap2->nimpropertypes; i++)
find_or_create(lmap2->itypelabel[i],itypelabel,nimpropertypes);
}
}
/* ----------------------------------------------------------------------
get mapping between this label map and another (lmap2)
values of lmap2lmap point to equivalent indices in lmap2
values of lmap2lmap point to equivalent types in lmap2
------------------------------------------------------------------------- */
void LabelMap::create_lmap2lmap(class LabelMap *lmap2)
void LabelMap::create_lmap2lmap(LabelMap *lmap2, int mode)
{
int type;
if (mode == ATOM)
for (int i = 0; i < natomtypes; i++)
lmap2lmap.atom[i] = find(typelabel[i],lmap2->typelabel,
lmap2->natomtypes);
for (int i = 0; i < natomtypes; i++) {
type = find(typelabel[i],lmap2->typelabel,lmap2->natomtypes);
lmap2lmap.atom[i] = type - 1;
}
if (mode == BOND)
for (int i = 0; i < nbondtypes; i++)
lmap2lmap.bond[i] = find(btypelabel[i],lmap2->btypelabel,
lmap2->nbondtypes);
if (force->bond) {
lmap2lmap.bond = new int[nbondtypes];
for (int i = 0; i < nbondtypes; i++) {
type = find(btypelabel[i],lmap2->btypelabel,lmap2->nbondtypes);
lmap2lmap.bond[i] = type - 1;
}
}
if (mode == ANGLE)
for (int i = 0; i < nangletypes; i++)
lmap2lmap.angle[i] = find(atypelabel[i],lmap2->atypelabel,
lmap2->nangletypes);
if (force->angle) {
for (int i = 0; i < nangletypes; i++) {
type = find(atypelabel[i],lmap2->atypelabel,lmap2->nangletypes);
lmap2lmap.angle[i] = type - 1;
}
}
if (mode == DIHEDRAL)
for (int i = 0; i < ndihedraltypes; i++)
lmap2lmap.dihedral[i] = find(dtypelabel[i],lmap2->dtypelabel,
lmap2->ndihedraltypes);
if (force->dihedral) {
for (int i = 0; i < ndihedraltypes; i++) {
type = find(dtypelabel[i],lmap2->dtypelabel,lmap2->ndihedraltypes);
lmap2lmap.dihedral[i] = type - 1;
}
}
if (force->improper) {
for (int i = 0; i < nimpropertypes; i++) {
type = find(itypelabel[i],lmap2->itypelabel,lmap2->nimpropertypes);
lmap2lmap.improper[i] = type - 1;
}
}
if (mode == IMPROPER)
for (int i = 0; i < nimpropertypes; i++)
lmap2lmap.improper[i] = find(itypelabel[i],lmap2->itypelabel,
lmap2->nimpropertypes);
}
/* ----------------------------------------------------------------------