sc::PointGroup(3)

💫 sc::PointGroup(3) — the MPQC glow-up edition 💫

okay bestie, so this is the sc::PointGroup(3) man page from MPQC, and i'm gonna walk you through it like we're texting at 2am, except i'm actually teaching you C++ symmetry stuff and it's gonna slay. 🎀

so basically PointGroup is the class, and honestly? it's a place holder for a CharacterTable. that's the whole vibe. it's giving "i'm the main character but my bestie does the actual work." 💅

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✨ SYNOPSIS ✨

#include <pointgrp.h>

and like, it inherits sc::SavableState — so yes, it's part of the SavableState family tree, periodt. 🌈

🌸 Public Member Functions 🌸

• PointGroup(const char *) — this constructor takes a string with the Schoenflies symbol of the point group as its only argument. that's it. that's the whole constructor. iconic. ✨
• PointGroup(const char *, SymmetryOperation &) — like the one above but it also takes a frame of reference as an argument. lowkey flexing. 💪
• PointGroup(const char *, SymmetryOperation &, const SCVector3 &) — like the above, but also takes a point of origin. we love an overachiever. 🫶
• PointGroup(const Ref< KeyVal > &) — the PointGroup KeyVal constructor, and it's looking for three keywords: symmetry, symmetry_frame, and origin. bestie it's literally in the name. 🔥
• PointGroup(StateIn &) — a StateIn constructor, iykyk. 🦋
• PointGroup(const PointGroup &) — copy constructor, classic. 🧚
• PointGroup(const Ref< PointGroup > &) — copy constructor but make it a Ref. 💜
• PointGroup & operator=(const PointGroup &) — assignment operator, standard queen behavior. 👑
• int equiv(const Ref< PointGroup > &, double tol=1.0e-6) const — returns 1 if the point groups are equivalent, 0 otherwise. note the tol=1.0e-6 default, don't lose it bestie. ⭐
• CharacterTable char_table() const — returns the CharacterTable for this point group. the whole point, honestly. 🌸
• const char * symbol() const — returns the Schoenflies symbol for this point group. the name tag. 🎀
• SymmetryOperation & symm_frame() — returns the frame of reference for this point group. spatial awareness 💅
• const SymmetryOperation & symm_frame() const — a const version of the above. same energy, different signature. ✨
• SCVector3 & origin() — returns the origin of the symmetry frame. 🦋
• const SCVector3 & origin() const — and the const version, obviously. 💜
• void set_symbol(const char *) — sets (or resets) the Schoenflies symbol. rebranding era. 🌈
• void save_data_state(StateOut &so) — saves the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them. that ordering thing is real, don't play with it. 🔥
• void print(std::ostream &o=ExEnv::out0()) const — prints the object. note the default ExEnv::out0(), keep that. 👑

👑 Additional Inherited Members 👑

these members are inherited — they're not redefined here, they come from the base classes. no cap.

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💖 Detailed Description 💖

okay so fr fr: the PointGroup class is really a place holder for a CharacterTable. it literally just vibes there and holds the good stuff. 😌

here's what it actually contains, bestie:

• a string representation of the Schoenflies symbol of a point group 🌸
• a frame of reference for the symmetry operation transformation matrices 🎀
• a point of origin 🦋

⚠️ important caveat, don't skip this: the origin is not respected by the symmetry operations. so if you want to use a point group with a nonzero origin, you have to first translate all your coordinates to the origin and then set the origin to zero. that's the rule. don't fight it. 😭

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✨ Constructor & Destructor Documentation ✨

💅 sc::PointGroup::PointGroup(const Ref< KeyVal > &)

the PointGroup KeyVal constructor is looking for three keywords: symmetry, symmetry_frame, and origin. let's break them down bestie:

• symmetry — a string containing the Schoenflies symbol of the point group ✨
• origin — an array of doubles which gives the x, y, and z coordinates of the origin of the symmetry frame 🎀
• symmetry_frame — a 3 by 3 array of arrays of doubles which specify the principal axes for the transformation matrices as a unitary rotation 🌈

for example, a simple input which will use the default origin and symmetry_frame — that's (0,0,0) and the unit matrix, respectively — might look like this:

pointgrp<PointGroup>: (
  symmetry = 'c2v'
)

by default, the principal rotation axis is taken to be the z axis. 💫

but like — if you already have a set of coordinates which assume that the rotation axis is the x axis, then you'll have to rotate your frame of reference with symmetry_frame:

pointgrp<PointGroup>: (
  symmetry = 'c2v'
  symmetry_frame = [
    [ 0 0 1 ]
    [ 0 1 0 ]
    [ 1 0 0 ]
  ]
)

that's the whole move. swap the axes, keep the vibe. 🦋

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🔥 Member Function Documentation 🔥

🌟 void sc::PointGroup::save_data_state(StateOut &) [virtual]

okay so this one: save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them. 🔥

must-know: this must be implemented by the derived class if the class has data. so like, if your derived class has data, you have to do this. no skipping. 🙈

Reimplemented from sc::SavableState. periodt. 💅

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👑 Author 👑

Generated automatically by Doxygen for MPQC from the source code. (yes bestie, the docs wrote themselves, we're just here for the vibe check 🎀)

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and that's the whole page!! 🫶 so anyway, this was rendered for MPQC, Version 2.3.1, dated Sun Oct 4 2020, and it's the sc::PointGroup(3) manual page. mwah, go read your character tables bestie 💖✨🌸