#include <Trajectory.h>
Definition at line 21 of file Trajectory.h.
◆ Trajectory() [1/2]
RDKit::Trajectory::Trajectory |
( |
unsigned int |
dimension, |
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unsigned int |
numPoints, |
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SnapshotVect * |
snapshotVect = NULL |
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) |
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Constructor.
- Parameters
-
dimension | represents the dimensionality of this Trajectory's coordinate tuples; this is normally 2 (2D coordinates) or 3 (3D coordinates) |
numPoints | is the number of coordinate tuples associated to each Snapshot |
snapshotVect | (optional, defaults to NULL) is a pointer to a SnapshotVect used to initialize the Trajectory; if not NULL, the Trajectory takes ownership of the SnapshotVect |
◆ Trajectory() [2/2]
RDKit::Trajectory::Trajectory |
( |
const Trajectory & |
other | ) |
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◆ addConformersToMol()
unsigned int RDKit::Trajectory::addConformersToMol |
( |
ROMol & |
mol, |
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int |
from = -1 , |
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int |
to = -1 |
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) |
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Add conformations from the Trajectory to a molecule.
- Parameters
-
- Returns
- the number of conformations added
◆ addSnapshot()
unsigned int RDKit::Trajectory::addSnapshot |
( |
const Snapshot & |
s | ) |
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◆ clear()
void RDKit::Trajectory::clear |
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| ) |
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inline |
◆ dimension()
unsigned int RDKit::Trajectory::dimension |
( |
| ) |
const |
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inline |
◆ getSnapshot()
const Snapshot& RDKit::Trajectory::getSnapshot |
( |
unsigned int |
snapshotNum | ) |
const |
- Parameters
-
snapshotNum | is the zero-based index of the retrieved Snapshot |
- Returns
- a const reference to the relevant Snapshot in the Trajectory
◆ insertSnapshot()
unsigned int RDKit::Trajectory::insertSnapshot |
( |
unsigned int |
snapshotNum, |
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Snapshot |
s |
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) |
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◆ numPoints()
unsigned int RDKit::Trajectory::numPoints |
( |
| ) |
const |
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inline |
- Returns
- the number of coordinate tuples associated to each Snapshot
Definition at line 41 of file Trajectory.h.
◆ removeSnapshot()
unsigned int RDKit::Trajectory::removeSnapshot |
( |
unsigned int |
snapshotNum | ) |
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Removes a Snapshot from this Trajectory.
- Parameters
-
snapshotNum | is the zero-based index of Snapshot to be removed |
- Returns
- the zero-based index position of the Snapshot after the removed one; if the last Snapshot was removed, it returns the size of the trajectory
◆ size()
size_t RDKit::Trajectory::size |
( |
| ) |
const |
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inline |
The documentation for this class was generated from the following file: