Gromacs
2026.0-dev-20241106-9ba7f4d
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Private implementation class for AnalysisDataDisplacementModule.
Public Attributes | |
int | nmax |
Maximum number of particles for which the displacements are calculated. | |
real | tmax |
Maximum time for which the displacements are needed. | |
int | ndim |
Number of dimensions per data point. | |
bool | bFirst |
true if no frames have been read. | |
real | t0 |
Stores the time of the first frame. | |
real | dt |
Stores the time interval between frames. | |
real | t |
Stores the time of the current frame. | |
int | ci |
Stores the index in the store for the current positions. | |
int | max_store |
Maximum number of positions to store for a particle. | |
int | nstored |
The total number of positions ever stored (can be larger than max_store ). | |
real * | oldval |
Old values. | |
std::vector< AnalysisDataValue > | currValues_ |
The most recently calculated displacements. | |
AnalysisDataBinAverageModule * | histm |
Histogram module for calculating MSD histograms, or NULL if not set. | |