Package ffx.xray

Interface FormFactor

All Known Implementing Classes:

NeutronFormFactor, SolventBinaryFormFactor, SolventGaussFormFactor, SolventPolyFormFactor, XRayFormFactor

public interface FormFactor

FormFactor interface.

Since:

1.0

Author:

Timothy D. Fenn

Method Summary

Modifier and Type	Method	Description
double	rho(double f, double lambda, double[] xyz)	Compute the real space density rho
void	rhoGrad(double[] xyz, double dfc, RefinementMinimize.RefinementMode refinementmode)	Compute the real space gradient
void	update(double[] xyz)	update the coordinates to the current position
void	update(double[] xyz, double badd)	update the coordinates to the current position and Badd

Method Details

rho

double rho(double f,
 double lambda,
 double[] xyz)

Compute the real space density rho

Parameters:

f - the current density to modify

lambda - the state variable

xyz - the requested point for evaluating density

Returns:

the real space density value at xyz

rhoGrad

void rhoGrad(double[] xyz,
 double dfc,
 RefinementMinimize.RefinementMode refinementmode)

Compute the real space gradient

Parameters:

xyz - the requested point for evaluating gradient

dfc - the multiplier to apply to the gradient

refinementmode - RefinementMinimize.RefinementMode determines which gradients will be computed

update

void update(double[] xyz)

update the coordinates to the current position

Parameters:

xyz - an array of double.

update

void update(double[] xyz,
 double badd)

update the coordinates to the current position and Badd

Parameters:

xyz - an array of double.

badd - a double.