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... | |
| Related Functions inherited from IMP::base::Object | |
| typedef IMP::base::Vector < IMP::base::WeakPointer < Object > > | ObjectsTemp |
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
|
virtual |
- Returns
- the smoothed score.
Implements IMP::atom::SmoothingFunction.
Definition at line 111 of file smoothing_functions.h.
|
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: