Base class for reaction coordinates. More...
#include <reactioncoordinate.h>
Inheritance diagram for Faunus::ReactionCoordinate::ReactionCoordinateBase:
Public Member Functions | |
| ReactionCoordinateBase (const json &j) | |
| constructor reads resolution, min, max | |
| double | operator() () |
| Calculates reaction coordinate. | |
| virtual void | _to_json (json &j) const |
| json serialization | |
| bool | inRange (double coord) const |
| Determines if coordinate is within [min,max]. | |
Public Attributes | |
| double | resolution = 0.0 |
| Resolution used when binning (histograms etc.) | |
| double | minimum_value = 0.0 |
| Minimum allowed value. | |
| double | maximum_value = 0.0 |
| Maximum allowed value. | |
| std::string | name |
| Meaningful, short name. Don't use spaces or weird characters. | |
Protected Attributes | |
| std::function< double()> | function = nullptr |
| returns reaction coordinate Default 1.0; currently unused | |
Detailed Description
Base class for reaction coordinates.
A reaction coordinate (RC) is an arbitrary, one-dimensional property of the simulated system. This could be the x-position of a specific particle, the system volume, a mass center of something else. RC's are used in the penalty's energy function and can also be used to probe the system during analysis.
The documentation for this class was generated from the following files:
- src/reactioncoordinate.h
- src/reactioncoordinate.cpp
