Gromacs
2024.4
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#include <gromacs/applied_forces/densityfitting/densityfittingparameters.h>
Holding all directly user-provided parameters for density fitting.
Also used for setting all default parameters.
Public Attributes | |
bool | active_ = false |
Indicate if density fitting is active. | |
std::vector< Index > | indices_ |
Indices of the atoms that shall be fit to the density. | |
DensitySimilarityMeasureMethod | similarityMeasureMethod_ = DensitySimilarityMeasureMethod::innerProduct |
Determines how to measure similarity between simulated and reference density. | |
DensityFittingAmplitudeMethod | amplitudeLookupMethod_ = DensityFittingAmplitudeMethod::Unity |
Determines with what weight atoms are spread. | |
real | forceConstant_ = 1e9 |
The force constant to be used for the density fitting. | |
real | gaussianTransformSpreadingWidth_ = 0.2 |
The spreading width used for the gauss transform of atoms onto the density grid. | |
real | gaussianTransformSpreadingRangeInMultiplesOfWidth_ = 4.0 |
The spreading range for spreading atoms onto the grid in multiples of the spreading width. | |
std::int64_t | calculationIntervalInSteps_ = 1 |
Apply density fitting forces only every n-steps. | |
bool | normalizeDensities_ = true |
Normalize reference and simulated densities. | |
bool | adaptiveForceScaling_ = false |
Perform adaptive force scaling during the simulation. | |
real | adaptiveForceScalingTimeConstant_ = 4 |
The time constant for the adaptive force scaling in ps. | |
std::string | translationString_ |
Translation of the structure, so that the coordinates that are fitted are x+translation. | |
std::string | transformationMatrixString_ |
Linear transformation of the structure, so that the coordinates that are fitted are Matrix * x. | |