IMP  2.0.0
The Integrative Modeling Platform
IMP::atom::ForceSwitch Class Reference

Smooth interaction scores by switching the derivatives (force switch). More...

#include <IMP/atom/smoothing_functions.h>

+ Inheritance diagram for IMP::atom::ForceSwitch:

Public Member Functions

 ForceSwitch (double min_distance, double max_distance)
 
virtual void do_show (std::ostream &out) const
 
double operator() (double score, double distance) const
 Smooth the score at a given distance. More...
 
DerivativePair operator() (double score, double deriv, double distance) const
 Smooth the score and its first derivative at a given distance. More...
 

Additional Inherited Members

- Protected Member Functions inherited from IMP::base::Object
 Object (std::string name)
 Construct an object with the given name. More...
 

Detailed Description

This function leaves the scores unaffected for distances below or equal to min_distance, returns zero for distances above max_distance, and between the two thresholds smoothes the score such that its first derivatives drop linearly, i.e. the score is simply multiplied by

\[ \left\{ \begin{array}{ll} 1 & d \leq d_{min} \\ \frac{(d_{max} - d)^2 (d_{max} + 2d - 3d_{min})} {(d_{max} - d_{min})^3} & d_{min} < d \leq d_{max} \\ 0 & d > d_{max} \\ \end{array} \right. \]

where \(d\) is the distance, and \(d_{min}\) and \(d_{max}\) are the thresholds set in the ForceSwitch constructor.

This behavior is roughly equivalent to CHARMM's force switch nonbonded interaction smoothing (which is also the smoothing mechanism used by MODELLER).

See Also
CoulombPairScore

Definition at line 75 of file smoothing_functions.h.

Member Function Documentation

double IMP::atom::ForceSwitch::operator() ( double  score,
double  distance 
) const
virtual
Returns
the smoothed score.

Implements IMP::atom::SmoothingFunction.

Definition at line 111 of file smoothing_functions.h.

DerivativePair IMP::atom::ForceSwitch::operator() ( double  score,
double  deriv,
double  distance 
) const
virtual
Returns
a DerivativePair containing the smoothed score and its first derivative.

Implements IMP::atom::SmoothingFunction.

Definition at line 116 of file smoothing_functions.h.


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