Gromacs  2020.1
 All Classes Namespaces Files Functions Variables Typedefs Enumerations Enumerator Friends Macros Groups Pages
List of all members | Public Member Functions
gmx::DensityFittingForceProvider Class Referencefinal

#include <gromacs/applied_forces/densityfittingforceprovider.h>

+ Inheritance diagram for gmx::DensityFittingForceProvider:
+ Collaboration diagram for gmx::DensityFittingForceProvider:


Implements IForceProvider for density-fitting forces.

Public Member Functions

 DensityFittingForceProvider (const DensityFittingParameters &parameters, basic_mdspan< const float, dynamicExtents3D > referenceDensity, const TranslateAndScale &transformationToDensityLattice, const LocalAtomSet &localAtomSet, int pbcType, double simulationTimeStep, const DensityFittingForceProviderState &state)
 Construct force provider for density fitting from its parameters.
void calculateForces (const ForceProviderInput &forceProviderInput, ForceProviderOutput *forceProviderOutput) override
 Calculate forces that maximise goodness-of-fit with a reference density map. More...
stateToCheckpoint ()
 Return the state of the forceprovider to be checkpointed TODO update this routine if checkpointing is moved to the beginning of the md loop.

Member Function Documentation

void gmx::DensityFittingForceProvider::calculateForces ( const ForceProviderInput forceProviderInput,
ForceProviderOutput forceProviderOutput 

Calculate forces that maximise goodness-of-fit with a reference density map.

[in]forceProviderInputinput for force provider
[out]forceProviderOutputoutput for force provider

Implements gmx::IForceProvider.

The documentation for this class was generated from the following files: