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gmx::anonymous_namespace{electricfield.cpp}::ElectricField Class Referencefinal
+ Inheritance diagram for gmx::anonymous_namespace{electricfield.cpp}::ElectricField:
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Description

Describe time dependent electric field.

Class that implements a force to be evaluated in mdrun. The electric field can be pulsed and oscillating, simply oscillating, or static, in each of X,Y,Z directions.

Public Member Functions

IMdpOptionProvidermdpOptionProvider () override
 Returns an interface for handling mdp input (and tpr I/O).
 
IMDOutputProvideroutputProvider () override
 Returns an interface for handling output files during simulation.
 
void initForceProviders (ForceProviders *forceProviders) override
 Initializes force providers from this module.
 
void initMdpTransform (IKeyValueTreeTransformRules *transform) override
 Initializes a transform from mdp values to sectioned options. More...
 
void initMdpOptions (IOptionsContainerWithSections *options) override
 Initializes options that declare input (mdp) parameters for this module.
 
void buildMdpOutput (KeyValueTreeObjectBuilder *builder) const override
 Prepares to write a flat key-value tree like an mdp file.
 
void initOutput (FILE *fplog, int nfile, const t_filenm fnm[], bool bAppendFiles, const gmx_output_env_t *oenv) override
 Initializes file output from a simulation run. More...
 
void finishOutput () override
 Finalizes output from a simulation run.
 
void calculateForces (const ForceProviderInput &forceProviderInput, ForceProviderOutput *forceProviderOutput) override
 

Member Function Documentation

void gmx::anonymous_namespace{electricfield.cpp}::ElectricField::calculateForces ( const ForceProviderInput forceProviderInput,
ForceProviderOutput forceProviderOutput 
)
overridevirtual

Implements gmx::IForceProvider.

void gmx::anonymous_namespace{electricfield.cpp}::ElectricField::initMdpTransform ( IKeyValueTreeTransformRules transform)
overridevirtual

Initializes a transform from mdp values to sectioned options.

The transform is specified from a flat KeyValueTreeObject that contains each mdp value as a property, to a structured key-value tree that should match the options defined in initMdpOptions().

This method may be removed once the flat mdp file is replaced with a more structure input file (that can be directly read into the internal key-value tree), and there is no longer any need for backward compatibility with old files.

Implements gmx::IMdpOptionProvider.

void gmx::anonymous_namespace{electricfield.cpp}::ElectricField::initOutput ( FILE *  fplog,
int  nfile,
const t_filenm  fnm[],
bool  bAppendFiles,
const gmx_output_env_t *  oenv 
)
overridevirtual

Initializes file output from a simulation run.

Parameters
[in]fplogFile pointer for log messages
[in]nfileNumber of files
[in]fnmArray of filenames and properties
[in]bAppendFilesWhether or not we should append to files
[in]oenvThe output environment for xvg files

Implements gmx::IMDOutputProvider.


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