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gmx::DimParams Struct Reference

#include <gromacs/applied_forces/awh/dimparams.h>

Description

Constant parameters for each dimension of the coordinate.

Classes

struct  FepDimParams
 Type for storing dimension parameters for free-energy lamdba type dimensions. More...
 
struct  PullDimParams
 Type for storing dimension parameters for pull type dimensions. More...
 

Public Member Functions

bool isPullDimension () const
 Returns whether this dimension is coupled to a pull coordinate.
 
bool isFepLambdaDimension () const
 Returns whether this dimension has lambda states and thereby is a dimension coupled to lambda.
 
const PullDimParamspullDimParams () const
 Returns pull dimension parameters, only call for pull dimensions.
 
const FepDimParamsfepDimParams () const
 Returns FEP dimension parameters, only call for FEP dimensions.
 
double scaleInternalToUserInput (double value) const
 Convert internal coordinate units to external, user coordinate units. More...
 
double scaleUserInputToInternal (double value) const
 Convert external, user coordinate units to internal coordinate units. More...
 

Static Public Member Functions

static DimParams pullDimParams (double conversionFactor, double forceConstant, double beta)
 Builder function for pull dimension parameters. More...
 
static DimParams fepLambdaDimParams (int numFepLambdaStates, double beta)
 Builder function for FEP lambda dimension parameters. More...
 

Public Attributes

const std::variant
< PullDimParams, FepDimParams
dimParams
 Parameters for pull dimensions, either type pull or free-energy lambda.
 
const double userCoordUnitsToInternal
 Conversion factor for ordinate units.
 

Member Function Documentation

static DimParams gmx::DimParams::fepLambdaDimParams ( int  numFepLambdaStates,
double  beta 
)
inlinestatic

Builder function for FEP lambda dimension parameters.

Parameters
[in]numFepLambdaStatesNumber of lambda states in the system.
[in]beta1/(k_B T).
static DimParams gmx::DimParams::pullDimParams ( double  conversionFactor,
double  forceConstant,
double  beta 
)
inlinestatic

Builder function for pull dimension parameters.

Parameters
[in]conversionFactorConversion factor from user coordinate units to bias internal units (=DEG2RAD for angles).
[in]forceConstantThe harmonic force constant.
[in]beta1/(k_B T).
double gmx::DimParams::scaleInternalToUserInput ( double  value) const
inline

Convert internal coordinate units to external, user coordinate units.

Parameters
[in]valueValue to convert.
Returns
the converted value.
double gmx::DimParams::scaleUserInputToInternal ( double  value) const
inline

Convert external, user coordinate units to internal coordinate units.

Parameters
[in]valueValue to convert.
Returns
the converted value.

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