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typedef Molecule_T | MoleculeType |
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◆ AtomTemplate() [1/2]
Creates a new, invalid atom object.
◆ AtomTemplate() [2/2]
Creates a new atom object representing the atom at index i
in molecule m
.
◆ operator==()
bool operator== |
( |
const AtomTemplate< MoleculeType > & |
other | ) |
const |
- Returns
- True if this and other share the same index and molecule.
◆ operator!=()
bool operator!= |
( |
const AtomTemplate< MoleculeType > & |
other | ) |
const |
- Returns
- True if this and other do not share the same index or molecule.
◆ operator++() [1/2]
Prefix increment operator. Increment this Atom's index by 1 and return a self-reference. Check isValid() before calling any other methods.
◆ operator++() [2/2]
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.
◆ operator--() [1/2]
Prefix decrement operator. Decrement this Atom's index by 1 and return a self-reference. Check isValid() before calling any other methods.
◆ operator--() [2/2]
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.
◆ isValid()
- Returns
- True if the molecule is set and the index is less than the number of atoms.
◆ molecule()
- Returns
- The molecule that contains this Atom.
◆ index()
◆ setAtomicNumber()
void setAtomicNumber |
( |
unsigned char |
num | ) |
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The proton count of the atom.
◆ atomicNumber()
unsigned char atomicNumber |
The proton count of the atom.
◆ setPosition2d()
void setPosition2d |
( |
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.
◆ position2d()
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.
◆ setPosition3d()
void setPosition3d |
( |
const Vector3 & |
pos | ) |
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The 3D position of this atom.
◆ position3d()
The 3D position of this atom.
◆ setHybridization()
void setHybridization |
( |
AtomHybridization |
hyb | ) |
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The hybridization / coordination of this atom
◆ hybridization()
AtomHybridization hybridization |
The hybridization / coordination of this atom
◆ setFormalCharge()
void setFormalCharge |
( |
signed char |
charge | ) |
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The formal charge of this atom
◆ formalCharge()
The formal charge of this atom
◆ setColor()
void setColor |
( |
Vector3ub |
color | ) |
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◆ color()
◆ setLayer()
void setLayer |
( |
size_t |
layer | ) |
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◆ layer()
◆ setSelected()
void setSelected |
( |
bool |
selected | ) |
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◆ setForceVector()
void setForceVector |
( |
const Vector3 & |
force | ) |
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The force on this atom. {@
The documentation for this class was generated from the following file: