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direct support for coeff commands

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pair_coeff, bond_coeff, angle_coeff, dihedral_coeff, improper_coeff
This commit is contained in:
Jacob Gissinger
2021-01-25 20:08:25 -05:00
parent c7215b54be
commit 5d2e3b3ecb
6 changed files with 80 additions and 23 deletions
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47
src/label_map.cpp
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@ -148,28 +148,28 @@ void LabelMap::create_lmap2lmap(LabelMap *lmap2, int mode)
{
if (mode == ATOM)
for (int i = 0; i < natomtypes; i++)
lmap2lmap.atom[i] = find(typelabel[i],lmap2->typelabel,
lmap2->natomtypes);
lmap2lmap.atom[i] = search(typelabel[i],lmap2->typelabel,
lmap2->natomtypes);
if (mode == BOND)
for (int i = 0; i < nbondtypes; i++)
lmap2lmap.bond[i] = find(btypelabel[i],lmap2->btypelabel,
lmap2->nbondtypes);
lmap2lmap.bond[i] = search(btypelabel[i],lmap2->btypelabel,
lmap2->nbondtypes);
if (mode == ANGLE)
for (int i = 0; i < nangletypes; i++)
lmap2lmap.angle[i] = find(atypelabel[i],lmap2->atypelabel,
lmap2->nangletypes);
lmap2lmap.angle[i] = search(atypelabel[i],lmap2->atypelabel,
lmap2->nangletypes);
if (mode == DIHEDRAL)
for (int i = 0; i < ndihedraltypes; i++)
lmap2lmap.dihedral[i] = find(dtypelabel[i],lmap2->dtypelabel,
lmap2->ndihedraltypes);
lmap2lmap.dihedral[i] = search(dtypelabel[i],lmap2->dtypelabel,
lmap2->ndihedraltypes);
if (mode == IMPROPER)
for (int i = 0; i < nimpropertypes; i++)
lmap2lmap.improper[i] = find(itypelabel[i],lmap2->itypelabel,
lmap2->nimpropertypes);
lmap2lmap.improper[i] = search(itypelabel[i],lmap2->itypelabel,
lmap2->nimpropertypes);
}
/* ----------------------------------------------------------------------
@ -199,11 +199,34 @@ int LabelMap::find_or_create(std::string mylabel, std::vector<std::string> &labe
}
/* ----------------------------------------------------------------------
find integer type given a type label
return numeric type given a type label
return -1 if type not yet defined
------------------------------------------------------------------------- */
int LabelMap::find(std::string mylabel, std::vector<std::string> labels, int ntypes)
int LabelMap::find(std::string mylabel, int mode)
{
if (mode == ATOM)
return search(mylabel,typelabel,natomtypes);
if (mode == BOND)
return search(mylabel,btypelabel,nbondtypes);
if (mode == ANGLE)
return search(mylabel,atypelabel,nangletypes);
if (mode == DIHEDRAL)
return search(mylabel,dtypelabel,ndihedraltypes);
if (mode == IMPROPER)
return search(mylabel,itypelabel,nimpropertypes);
}
/* ----------------------------------------------------------------------
get index+1 given vector of strings
return -1 if type not yet defined
------------------------------------------------------------------------- */
int LabelMap::search(std::string mylabel, std::vector<std::string> labels, int ntypes)
{
for (int i = 0; i < ntypes; i++)
if (labels[i] == mylabel) return i+1;