sc::RedundMolecularCoor(3)

📦
version 2.3.1 · 5 versions
, in ubuntu jammy

🌸 NAME 🌸

Okay bestie, welcome to the sc::RedundMolecularCoor(3) page 💖 — this is the manual for the RedundMolecularCoor class, and it provides a redundant set of simple internal coordinates. That's the whole assignment, and it ate. ✨

🦋 SYNOPSIS 🦋

#include <coor.h>

Inherits sc::IntMolecularCoor. No cap, that's the inheritance situation.

💅 Public Member Functions 💅

  • RedundMolecularCoor (Ref< Molecule > &mol) — constructor that takes a Ref< Molecule > &mol.
  • RedundMolecularCoor (StateIn &) — constructor that takes a StateIn &.
  • RedundMolecularCoor (const Ref< KeyVal > &) — the KeyVal constructor.
  • void save_data_state (StateOut &) — save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them.
  • void form_coordinates (int keep_variable=0) — actually form the variable and constant internal coordinates from the simple internal coordinates.
  • void guess_hessian (RefSymmSCMatrix &hessian) — form the approximate hessian.
  • RefSymmSCMatrix inverse_hessian (RefSymmSCMatrix &) — invert the hessian.

🫶 Additional Inherited Members 🫶

There are additional inherited members in the mix, but this page doesn't list them individually. It's giving "you know the lore" energy. 💫

💖 DETAILED DESCRIPTION 💖

The RedundMolecularCoor class provides a redundant set of simple internal coordinates. Literally that's the main character description, and it's serving exactly what it needs to serve. 🎀

🎀 MEMBER FUNCTION DOCUMENTATION 🎀

💫 void sc::RedundMolecularCoor::save_data_state (StateOut &) [virtual] 💫

Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them. This must be implemented by the derived class if the class has data.

Reimplemented from sc::IntMolecularCoor.

👑 AUTHOR 👑

Generated automatically by Doxygen for MPQC from the source code. So bestie, this author is Doxygen doing its automated little slay. 🤖✨

That's the whole page, bestie 🫶 — Version 2.3.1, dated Sun Oct 4 2020, signing off with sparkles and absolutely no missing details. 🌈✨💅

📦 where this page comes from