Base class for smoothing nonbonded interactions as a function of distance. More...
#include <IMP/atom/smoothing_functions.h>
Inheritance diagram for IMP::atom::SmoothingFunction:Public Member Functions | |
| virtual double | operator() (double score, double distance) const =0 |
| Smooth the score at a given distance. More... | |
| virtual DerivativePair | operator() (double score, double deriv, double distance) const =0 |
| Smooth the score and its first derivative at a given distance. More... | |
| Public Member Functions inherited from IMP::base::Object | |
| virtual void | clear_caches () |
| virtual IMP::base::VersionInfo | get_version_info () const =0 |
| Get information about the module and version of the object. | |
| void | set_check_level (CheckLevel l) |
| void | set_log_level (LogLevel l) |
| Set the logging level used in this object. More... | |
| void | set_was_used (bool tf) const |
| void | show (std::ostream &out=std::cout) const |
| const std::string & | get_name () const |
| void | set_name (std::string name) |
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
The class is given the score (and optionally its first derivative) at a given distance and returns a smoothed form of the score. Smoothing functions are used to avoid a discontinuity in the scoring function and/or its derivatives at the cutoff distance (the distance threshold used by IMP::core::ClosePairsFinder), as this can lead to nonphysical motions of the system. They are used by physical scoring functions that drop off slowly with distance, such as CoulombPairScore, in combination with a ClosePairsFinder.
Smoothing functions usually offset the score by a constant value (a shift function) or smooth it from its normal value to zero over a defined range (a switch function, such as ForceSwitch).
Definition at line 32 of file smoothing_functions.h.
Member Function Documentation
|
pure virtual |
- Returns
- the smoothed score.
Implemented in IMP::atom::ForceSwitch.
|
pure virtual |
- Returns
- a DerivativePair containing the smoothed score and its first derivative.
Implemented in IMP::atom::ForceSwitch.
The documentation for this class was generated from the following file: