本文整理汇总了C++中BaseMolecule::isAtomHighlighted方法的典型用法代码示例。如果您正苦于以下问题：C++ BaseMolecule::isAtomHighlighted方法的具体用法？C++ BaseMolecule::isAtomHighlighted怎么用？C++ BaseMolecule::isAtomHighlighted使用的例子？那么, 这里精选的方法代码示例或许可以为您提供帮助。您也可以进一步了解该方法所在类BaseMolecule的用法示例。
在下文中一共展示了BaseMolecule::isAtomHighlighted方法的2个代码示例，这些例子默认根据受欢迎程度排序。您可以为喜欢或者感觉有用的代码点赞，您的评价将有助于系统推荐出更棒的C++代码示例。
示例1: matchQueryBond
bool MoleculeSubstructureMatcher::matchQueryBond (QueryMolecule::Bond *query,
BaseMolecule &target, int sub_idx, int super_idx, AromaticityMatcher *am, dword flags)
{
int i;
// MR TODO: match topology. Query bond in ring cannot match
// target bond that is not in ring. But R-groups should be
// handled carefully
switch (query->type)
{
case QueryMolecule::OP_NONE:
return true;
case QueryMolecule::OP_AND:
for (i = 0; i < query->children.size(); i++)
if (!matchQueryBond(query->child(i), target, sub_idx, super_idx, am, flags))
return false;
return true;
case QueryMolecule::OP_OR:
for (i = 0; i < query->children.size(); i++)
if (matchQueryBond(query->child(i), target, sub_idx, super_idx, am, flags))
return true;
return false;
case QueryMolecule::OP_NOT:
return !matchQueryBond(query->child(0), target, sub_idx, super_idx, am,
flags ^ MATCH_DISABLED_AS_TRUE);
case QueryMolecule::BOND_ORDER:
{
if (flags & MATCH_BOND_TYPE)
{
if (am != 0)
{
if (target.getBondOrder(super_idx) == BOND_AROMATIC)
return am->canFixQueryBond(sub_idx, true);
else
{
if (!am->canFixQueryBond(sub_idx, false))
return false;
}
}
return target.possibleBondOrder(super_idx, query->value);
}
return (flags & MATCH_DISABLED_AS_TRUE) != 0;
}
case QueryMolecule::BOND_TOPOLOGY:
return target.getEdgeTopology(super_idx) == query->value;
case QueryMolecule::HIGHLIGHTING:
return query->value == (int)target.isAtomHighlighted(super_idx);
default:
throw Error("bad query bond type: %d", query->type);
}
}示例2: Error
//.........这里部分代码省略.........
return query->valueWithinRange(target.getAtomIsotope(super_idx));
case QueryMolecule::ATOM_CHARGE:
{
if (flags & MATCH_ATOM_CHARGE)
return query->valueWithinRange(target.getAtomCharge(super_idx));
return (flags & MATCH_DISABLED_AS_TRUE) != 0;
}
case QueryMolecule::ATOM_RADICAL:
{
if (target.isPseudoAtom(super_idx) || target.isRSite(super_idx))
return false;
return query->valueWithinRange(target.getAtomRadical(super_idx));
}
case QueryMolecule::ATOM_VALENCE:
{
if (flags & MATCH_ATOM_VALENCE)
{
if (target.isPseudoAtom(super_idx) || target.isRSite(super_idx))
return false;
return query->valueWithinRange(target.getAtomValence(super_idx));
}
return (flags & MATCH_DISABLED_AS_TRUE) != 0;
}
case QueryMolecule::ATOM_CONNECTIVITY:
{
int conn = target.getVertex(super_idx).degree();
if (!target.isPseudoAtom(super_idx) && !target.isRSite(super_idx))
conn += target.asMolecule().getImplicitH(super_idx);
return query->valueWithinRange(conn);
}
case QueryMolecule::ATOM_TOTAL_BOND_ORDER:
{
// TODO: target.isPseudoAtom(super_idx) || target.isRSite(super_idx)
return query->valueWithinRange(target.asMolecule().getAtomConnectivity(super_idx));
}
case QueryMolecule::ATOM_TOTAL_H:
{
if (target.isPseudoAtom(super_idx) || target.isRSite(super_idx))
return false;
return query->valueWithinRange(target.getAtomTotalH(super_idx));
}
case QueryMolecule::ATOM_SUBSTITUENTS:
return query->valueWithinRange(target.getAtomSubstCount(super_idx));
case QueryMolecule::ATOM_SSSR_RINGS:
return query->valueWithinRange(target.vertexCountSSSR(super_idx));
case QueryMolecule::ATOM_SMALLEST_RING_SIZE:
return query->valueWithinRange(target.vertexSmallestRingSize(super_idx));
case QueryMolecule::ATOM_RING_BONDS:
case QueryMolecule::ATOM_RING_BONDS_AS_DRAWN:
return query->valueWithinRange(target.getAtomRingBondsCount(super_idx));
case QueryMolecule::ATOM_UNSATURATION:
return !target.isSaturatedAtom(super_idx);
case QueryMolecule::ATOM_FRAGMENT:
{
if (fmcache == 0)
throw Error("unexpected 'fragment' constraint");
QueryMolecule *fragment = query->fragment.get();
const char *smarts = fragment->fragment_smarts.ptr();
if (fragment->vertexCount() == 0)
throw Error("empty fragment");
if (smarts != 0 && strlen(smarts) > 0)
{
fmcache->expand(super_idx + 1);
int *value = fmcache->at(super_idx).at2(smarts);
if (value != 0)
return *value != 0;
}
MoleculeSubstructureMatcher matcher(target.asMolecule());
matcher.not_ignore_first_atom = true;
matcher.setQuery(*fragment);
matcher.fmcache = fmcache;
bool result = matcher.fix(fragment->vertexBegin(), super_idx);
if (result)
result = matcher.find();
if (smarts != 0 && strlen(smarts) > 0)
{
fmcache->expand(super_idx + 1);
fmcache->at(super_idx).insert(smarts, result ? 1 : 0);
}
return result;
}
case QueryMolecule::ATOM_AROMATICITY:
return query->valueWithinRange(target.getAtomAromaticity(super_idx));
case QueryMolecule::HIGHLIGHTING:
return query->valueWithinRange((int)target.isAtomHighlighted(super_idx));
default:
throw Error("bad query atom type: %d", query->type);
}
}