class PerturbLibrary : public feasst::PerturbRotate

Use an input library to orient a particle. In development: not fully implemented.

Public Functions

PerturbLibrary(argtype args = argtype())


  • library_xyz: name of xyz file that contains many configurations.

void precompute(TrialSelect *select, System *system)

Read library_xyz and store the particle configuration.

const std::vector<std::vector<Position>> &xyz() const

Library of particle positions.

void move(const bool is_position_held, System *system, TrialSelect *select, Random *random, Acceptance *acceptance)

Randomly select a configuration from a library, then rotate about TrialSelectParticle::site.