Backmap

class Backmap : public feasst::AnalyzeWriteOnly

Write a backmapping trajector where anisotropic sites are converted into multi-site models.

Public Functions

void initialize(Criteria *criteria, System *system, TrialFactory *trial_factory)

Write the sample VMD files and the initial configuration.

std::string write(const Criteria &criteria, const System &system, const TrialFactory &trial_factory)

Write the configuration.

Arguments

• site[i]: site type of anisotropic site to backmap. The “[i]” is to be substituted for an integer 0, 1, 2, …

• fstprt[i]: fstprt to backmap anisotropic site into. The “[i]” is to be substituted for an integer 0, 1, 2, …

• Stepper arguments.

• append is always set to true via Stepper:set_append().