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typedef Molecule_T | MoleculeType |
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Creates a new, invalid atom object.
Creates a new atom object representing the atom at index i
in molecule m
.
bool operator== |
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const AtomTemplate< MoleculeType > & |
other | ) |
const |
- Returns
- True if this and other share the same index and molecule.
bool operator!= |
( |
const AtomTemplate< MoleculeType > & |
other | ) |
const |
- Returns
- True if this and other do not share the same index or molecule.
Prefix increment operator. Increment this Atom's index by 1 and return a self-reference. Check isValid() before calling any other methods.
Postfix increment operator. Increment this Atom's index by 1 and return a copy of the current Atom. Check isValid() before calling any other methods.
Prefix decrement operator. Decrement this Atom's index by 1 and return a self-reference. Check isValid() before calling any other methods.
Postfix decrement operator. Decrement this Atom's index by 1 and return a copy of the current Atom. Check isValid() before calling any other methods.
- Returns
- True if the molecule is set and the index is less than the number of atoms.
AtomTemplate< Molecule_T >::MoleculeType * molecule |
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const |
- Returns
- The molecule that contains this Atom.
void setAtomicNumber |
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unsigned char |
num | ) |
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The proton count of the atom.
unsigned char atomicNumber |
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const |
The proton count of the atom.
void setPosition2d |
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const Vector2 & |
pos | ) |
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The 2D position of this atom.
- Note
- Not all molecule types support 2D positions. If the current MoleculeType class does not, calling this method will result in a compilation error.
The 2D position of this atom.
- Note
- Not all molecule types support 2D positions. If the current MoleculeType class does not, calling this method will result in a compilation error.
void setPosition3d |
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const Vector3 & |
pos | ) |
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The 3D position of this atom.
Vector3 position3d |
( |
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const |
The 3D position of this atom.
void setHybridization |
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AtomHybridization |
hyb | ) |
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The hybridization / coordination of this atom
AtomHybridization hybridization |
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const |
The hybridization / coordination of this atom
void setFormalCharge |
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signed char |
charge | ) |
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The formal charge of this atom
signed char formalCharge |
( |
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const |
The formal charge of this atom
void setSelected |
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bool |
selected | ) |
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The documentation for this class was generated from the following file: