| 56 |
|
myTypes_.clear(); |
| 57 |
|
} |
| 58 |
|
|
| 59 |
< |
bool ReplacementVisitor::isReplacedAtom(const std::string& atomType) { |
| 59 |
> |
bool ReplacementVisitor::isReplacedAtom(const std::string &atomType) { |
| 60 |
|
std::set<std::string>::iterator strIter; |
| 61 |
|
strIter = myTypes_.find(atomType); |
| 62 |
|
return strIter != myTypes_.end() ? true : false; |
| 63 |
|
} |
| 64 |
|
|
| 65 |
< |
void ReplacementVisitor::addSite(const std::string& name, |
| 66 |
< |
const Vector3d refPos) { |
| 65 |
> |
void ReplacementVisitor::addSite(const std::string &name, |
| 66 |
> |
const Vector3d &refPos) { |
| 67 |
|
AtomInfo* atomInfo = new AtomInfo(); |
| 68 |
|
atomInfo->atomTypeName = name; |
| 69 |
|
atomInfo->pos = refPos; |
| 70 |
|
sites_->addAtomInfo(atomInfo); |
| 71 |
|
} |
| 72 |
< |
void ReplacementVisitor::addSite(const std::string& name, |
| 73 |
< |
const Vector3d refPos, |
| 74 |
< |
const Vector3d refVec) { |
| 72 |
> |
void ReplacementVisitor::addSite(const std::string &name, |
| 73 |
> |
const Vector3d &refPos, |
| 74 |
> |
const Vector3d &refVec) { |
| 75 |
|
AtomInfo* atomInfo = new AtomInfo(); |
| 76 |
|
atomInfo->atomTypeName = name; |
| 77 |
|
atomInfo->pos = refPos; |
| 81 |
|
} |
| 82 |
|
|
| 83 |
|
void ReplacementVisitor::visit(DirectionalAtom *datom) { |
| 84 |
– |
std::vector<AtomInfo*>atoms; |
| 84 |
|
|
| 85 |
|
RotMat3x3d A; |
| 86 |
|
RotMat3x3d Atrans; |