sc::SymmMolecularCoor(3)

💖 NAME 💖

sc::SymmMolecularCoor — MPQC manual page, bestie. The SymmMolecularCoor class derives from IntMolecularCoor. Periodt. 💅

✨ SYNOPSIS ✨

#include <coor.h>

Inherits sc::IntMolecularCoor.

🌸 Public Member Functions 🌸

• SymmMolecularCoor (Ref< Molecule > &mol) — constructor that takes a Ref< Molecule > &mol.
• SymmMolecularCoor (StateIn &) — constructor that takes a StateIn &.
• SymmMolecularCoor (const Ref< KeyVal > &) — the KeyVal constructor (more deets below, bestie).
• 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 simple internal coordinates.
• void guess_hessian (RefSymmSCMatrix &hessian) — form the approximate hessian.
• RefSymmSCMatrix inverse_hessian (RefSymmSCMatrix &) — invert the hessian.
• Ref< NonlinearTransform > change_coordinates () — this overrides MoleculeCoor's change_coordinates and might transform to a new set of coordinates.
• void print (std::ostream &=ExEnv::out0()) const — print the coordinate.

🔒 Protected Member Functions 🔒

• void init () — this is called by the constructors of classes derived from IntMolecularCoor. Full tea below. 🫖

🛡️ Protected Attributes 🛡️

• int change_coordinates_
• int transform_hessian_
• double max_kappa2_

🌈 Additional Inherited Members 🌈

The original page has this heading but doesn’t list extra inherited members. That’s the whole vibe check. No cap.

📖 Detailed Description 📖

The SymmMolecularCoor class derives from IntMolecularCoor.

It provides a unique set of totally symmetric internal coordinates. Giving an MolecularEnergy object a coor is usually the best way to optimize a molecular structure. However, for some classes of molecules SymmMolecularCoor doesn’t work very well. For example, enediyne can cause problems. In these cases, cartesian coordinates (obtained by not giving the MolecularEnergy object the coor keyword) might be better or you can manually specify the coordinates that the SymmMolecularCoor object uses with the variable keyword (see the IntMolecularCoor class description).

🎀 Constructor & Destructor Documentation 🎀

sc::SymmMolecularCoor::SymmMolecularCoor (const Ref< KeyVal > &)

The KeyVal constructor. It reads these keys, bestie:

• change_coordinates — if true, the quality of the internal coordinates will be checked periodically and if they are beginning to become linearly dependent a new set of internal coordinates will be computed. The default is false.
• max_kappa2 — a measure of the quality of the internal coordinates. Values of the 2-norm condition, $ppa_2$, larger than max_kappa2 are considered linearly dependent. The default is 10.0.
• transform_hessian — if true, the hessian will be transformed every time the internal coordinates are formed. The default is true.

🧚 Member Function Documentation 🧚

void sc::SymmMolecularCoor::init () [protected], [virtual]

This is called by the constructors of classes derived from IntMolecularCoor. It initialized the lists of simple internal coordinates, and then calls the form_coordinates() member.

Reimplemented from sc::IntMolecularCoor.

void sc::SymmMolecularCoor::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.

---

💖 That’s the whole page, bestie! MPQC version 2.3.1, dated Sun Oct 4 2020 — mwah! 💖