gcu::Cycle Class Reference
#include <gcu/cycle.h>
List of all members.
Detailed Description
Represents a cycle.
Definition at line 36 of file cycle.h.
Constructor & Destructor Documentation
gcu::Cycle::Cycle |
( |
Molecule * |
molecule |
) |
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- Parameters:
-
Constructs an initially empty cycle for the molecule.
virtual gcu::Cycle::~Cycle |
( |
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) |
[virtual] |
Member Function Documentation
virtual void gcu::Cycle::Erase |
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Atom * |
pAtom1, |
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Atom * |
pAtom2 | |
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) |
| | [virtual] |
- Parameters:
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| pAtom1 | an atom in the source chain. |
| pAtom2 | an atom in the source chain. |
Erases a sub-chain. The result is not a cycle. This should be followed by the insertion of a new chain to close the cycle again.
Reimplemented from gcu::Chain.
void gcu::Cycle::GetAngles2D |
( |
Bond * |
pBond, |
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double * |
a1, |
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double * |
a2 | |
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) |
| | |
- Parameters:
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| pBond | a bond of the cycle. |
| a1 | where to put the result for the first angle. |
| a2 | where to put the result for the first angle. |
Evaluates the angles between the bond and its two adjacent bonds in the cycle.
int gcu::Cycle::GetFusedBonds |
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) |
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- Returns:
- the number of bonds shared with other cycles.
virtual void gcu::Cycle::Insert |
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Atom * |
pAtom1, |
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Atom * |
pAtom2, |
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Chain & |
chain | |
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) |
| | [virtual] |
- Parameters:
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| pAtom1 | an atom in the source chain. |
| pAtom2 | an atom in the source chain. |
| chain | the source chain. |
Inserts a chain. Bothe atoms must already be in the target cycle and the insertion should close the cycle.
bool gcu::Cycle::IsBetterForBonds |
( |
Cycle * |
pCycle |
) |
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- Parameters:
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| pCycle | another cycle sharing a bond. |
Compares two cycles in competition to know which is the best to contain the second line of a shared double bond.
- Returns:
- true if the this instance is to be preferred, false otherwise.
void gcu::Cycle::Simplify |
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) |
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Finds the smallest cycles collection in a polycyclic system.
The documentation for this class was generated from the following file: