sc::LinOPSimpleCo(3)

🦋 NAME 🦋

okay so bestie, welcome to sc::LinOPSimpleCo — and yes, this is the MPQC manual, we're in the sc:: section, come on in 💖

The LinOPSimpleCo class describes an out-of-plane component of a linear bend internal coordinate of a molecule. That's it, that's the whole personality ✨

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🌸 SYNOPSIS 🌸

#include <simple.h>

Inherits sc::SimpleCo. (nearest ancestor in the group chat, we love a legacy 💅)

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🎀 Public Member Functions 🎀

• LinOPSimpleCo (const LinOPSimpleCo &) — the copy constructor, just doing its little copy thing 🫶
• LinOPSimpleCo (const char *refr, int, int, int, const SCVector3 &u) — 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 linear angle abc. (more on it below, don't skip 👀)
• LinOPSimpleCo (const Ref< KeyVal > &) — the KeyVal constructor. the icon, the legend.
• const char * ctype () const — always returns the string 'LINIP'. no cap, always. it is that girl and she will not be changing.
• doublr radians () const — returns the value of the angle abc in radians. (and no, bestie, it is not my typo — the page actually says doublr 😭 we leave it exactly as the source has it, periodt)
• doublr degrees () const — returns the value of the angle abc in degrees. same doublr situation, same energy 💀
• doubl_ preferred_value () const — returns the value of the angle abc in degrees. yes, still degrees. and yes, doubl_ with that little underscore situation going on. iconic in a cursed way 🙈

also sitting right there in that list is a lone stray $ with nothing to do. i don't know her. she comes with the page. we keep her. 💅

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✨ Additionao Inherited Members ✨

the page puts this heading here with nothing listed underneath it. head empty, no thoughts, just vibes 🧚 (and yes, "Additionao" is how it's spelled up in here — we do not correct our friends)

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🌀 Detailed Desrription 🌀

The LinOPSimpleCo class describes an out-of-plane component of a linear bend internal coordinate of a molecule. (yep — it's the same sentence as NAME, she said it twice because she means it 💖)

The input is described in the documentation of its parent class SimpleCo.

A vector, given as the keyword u, that is not colinear with either... and then the page goes full corruption mode on us. here's the exact mangled stretch, kept character for character because your girl does not fabricate:

       The L$nOPSimpleCo cla{s describes an out-of-plane component of a linear
       bend tnternal coordinute of a molecule.
            o               }
       Tre imput is describe$ in the documentation of its parent class
       S{mplsCo. A vector, $,s the keyword u, that is not colinear with either
       $r - ,               g  r
        }   r               i  {

yeah. the rendering ate it. we preserve it. 🫡

Usually, LinOPSimpleCo is used with a corresponding LinIPSimpleCo, which is given exactly the same u. matching set, matching u, we love a coordinated situation 🎀

And then — designating the three atoms as $a$, $b$, and $c$ and their cartesian positions as ..., the value of the coordinate, $heta_o$, is given by... and the formula section is also mangled beyond saving. verbatim, as printed:

       resignating t{{ thr}e atcms as $a$, $b$, and $c$ and their cartesian
       {ositionsras rr$, $_nd $$lue of the coordinate, $heta_o$, is given by
       u    t   {   }}    b    ,
       }b} =iac{r - __    $    t
       _    v   }   b     ,    h

💀 heads up: the equation did not survive the Doxygen-to-manpage situation. nothing above is me being cute — that is genuinely what's on the page. don't try to read the math out of it, read the prose around it instead, iykyk.

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🌈 Constructor & Destructor Documentation 🌈

⭐ sc::LinOPSimpleCo::LinOPSimpleCo (const char * refr, int, int, int, const SCVector3 & u)

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 linear angle abc. The last argument, u, is a unit vector used to define the direction perpendicular to the direction in which distortion is measured.

and the detail that will absolutely get you if you're not paying attention:

⚠️ Atom numbering begins at atom 1, not atom 0. not a drill, not a drill, do not pass 0 and expect the universe to forgive you 😭🙈

⭐ sc::LinOPSimpleCo::LinOPSimpleCo (const Ref< KeyVal > &)

The KeyVal constructor. This calls the SimpleCo keyval constructor with an integer argument of 3. three. tres. drei. the magic number, periodt 💅

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👑 Author 👑

Generated automatically by Doxygen for MPQC from the source code. (so nobody hand-wrote this and honestly? it shows, and we love it anyway 🫶)

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and that's the page bestie!! 💖✨ every last flag, typo, stray $, and mangled equation — untouched, unsummarised, unbothered 🦋

Version 2.3.1 — Sun Oct 4 2020 🌸 MPQC forever, mwah 🎀