Rotate and translate two molecules to explore all poses. More...
#include <actions.h>
Inheritance diagram for Faunus::AngularScan:
Collaboration diagram for Faunus::AngularScan:
Public Member Functions | |
| AngularScan (const json &input, const Space &spc) | |
| void | operator() (Space &space, Energy::Hamiltonian &hamiltonian) override |
Detailed Description
Rotate and translate two molecules to explore all poses.
For each pose, the energy is calculated and streamed to a file along with two quaternions that describe rotations from the initial orientations. A trajectory with the poses can be optionally saved.
The documentation for this class was generated from the following files:
- src/actions.h
- src/actions.cpp
