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gmx::DensityFittingParameters Struct Reference

#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< Indexindices_
 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.

The documentation for this struct was generated from the following file: