sc::BendSimpleCo(3)

💅 sc::BendSimpleCo — a page from the MPQC manual (section 3, bestie) 🎀

okay so before we even start: this whole page lives in the MPQC manual, and it's about the sc::BendSimpleCo class. buckle up, it's a short one but the vibes are immaculate.

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✨ NAME ✨

sc::BendSimpleCo — the class that describes a bend internal coordinate of a molecule. that's it, that's the whole name section. slay.

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🌸 SYNOPSIS 🌸

#include <simple.h>

Inherits sc::SimpleCo. yes bestie, it's giving nepo baby — it inherits from SimpleCo and it's proud of it. 🫶

👑 Public Member Functions

• BendSimpleCo (const BendSimpleCo &) — the copy constructor. it copies. iconic behaviour, no notes.
• BendSimpleCo (const char *, int, int, int) — this constructor takes a string containing a label, and three integers a, b, and c which give the indices of the atoms involved in the angle abc. three ints, one label, one angle — the whole friend group is here 💖
• BendSimpleCo (const Ref< KeyVal > &) — the KeyVal constructor. (more on it below, keep reading, don't scroll past me 🙈)
• const char * ctype () const — always returns the string 'BEND'. always. no cap. it does not have another mood.
• double radians () const — returns the value of the angle abc in radians. math era 🧮
• double degrees () const — returns the value of the angle abc in degrees. same angle, different outfit 💅
• double preferred_value () const — returns the value of the angle abc in degrees. yes, degrees again — that's what it says, don't come for me.

🦋 Additional Inherited Members

there's a whole "Additional Inherited Members" section on this page too — that's the stuff it gets from sc::SimpleCo. inheritance really said "what's mine is yours" ✨

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💜 Detailed Description 💜

The BendSimpleCo class describes a bend internal coordinate of a molecule. that's the elevator pitch, and honestly it ate.

nnn then there's this next bit, and I need you to know that I am showing you exactly how it renders on the page, formula and all. the source doc goes full abstract art in the middle. not me, not my fault, blame the generator — I'm just the messenger 🫶

       The BendSimpleCo class describes a bend internal coordinate of a
       molecule.               r
                               {
       The input is descrired ir the documentation of its parent class
       SimpleCo.          {    }
                    rr    r    _
       resignating t{{ thr}e atcms as $a$, $b$, and $c$ and their cartesian
       {ositionsras rr$, $_nd $$lue of the coordinate, $heta$, is given by
       u        {   }}    b    ,
       }b} = ac{r - __    $    t
       _        }   b     ,    h

okay so reading through the chaos: the input is described in the documentation of its parent class SimpleCo, and it's designating the three atoms as $a$, $b$, and $c$ and their cartesian positions, and the value of the coordinate, $\theta$, is given by the formula that got absolutely mangled up there. the formula is genuinely scrambled in the source, so I'm not going to pretend I can un-scramble it for you 😭 go read the SimpleCo page if you want the readable version, iykyk.

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🧚 Constructor & Destructor Documentation 🧚

💖 sc::BendSimpleCo::BendSimpleCo (const char *, int, int, int)

This constructor takes a string containing a label, and three integers a, b, and c which give the indices of the atoms involved in the angle abc.

warning bestie: atom numbering begins at atom 1, not atom 0. do NOT come in here with your zero-indexed little programmer brain, it will not go well 💀

💖 sc::BendSimpleCo::BendSimpleCo (const Ref< KeyVal > &)

The KeyVal constructor. This calls the SimpleCo keyval constructor with an integer argument of 3. three atoms, three arguments — the math is mathing ⭐

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🌈 Author 🌈

Generated automatically by Doxygen for MPQC from the source code. so nobody hand-wrote this one, a robot did it, and the robot was having a day 🙈

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and that's the page!! Version 2.3.1, dated Sun Oct 4 2020 — go forth and bend those coordinates, bestie, you've got this 💅✨💖