Gromacs
2026.0-dev-20241204-d69d709
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#include <gromacs/selection/nbsearch.h>
Value type to represent a pair of positions found in neighborhood searching.
Methods in this class do not throw.
Public Member Functions | |
AnalysisNeighborhoodPair () | |
Initializes an invalid pair. | |
AnalysisNeighborhoodPair (int refIndex, int testIndex, real distance2, const rvec dx) | |
Initializes a pair object with the given data. | |
bool | isValid () const |
Whether this pair is valid. More... | |
int | refIndex () const |
Returns the index of the reference position in the pair. More... | |
int | testIndex () const |
Returns the index of the test position in the pair. More... | |
real | distance2 () const |
Returns the squared distance between the pair of positions. | |
const rvec & | dx () const |
Returns the shortest vector between the pair of positions. More... | |
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Returns the shortest vector between the pair of positions.
The vector is from the test position to the reference position.
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Whether this pair is valid.
If isValid() returns false, other methods should not be called.
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Returns the index of the reference position in the pair.
This index is always the index into the position array provided to AnalysisNeighborhood::initSearch().
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Returns the index of the test position in the pair.
The contents of this index depends on the context (method call) that produces the pair. If there was no array in the call, this index is zero.