sc::LinIPSimpleCo(3)

🦋 sc::LinIPSimpleCo(3) 🦋

okay bestie, welcome to the MPQC manual page for sc::LinIPSimpleCo. we're keeping this cute, but we are not dropping any facts. some literal bits in the source page are typo'd or scrambled; where they're code or signatures, I'm keeping them exactly as they appear. no cap. 💅

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💖 NAME 💖

sc::LinIPSimpleCo — the class that describes an in-plane component of a linear bend internal coordinate of a molecule. iconic. ✨

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✨ SYNOPSIS ✨

#include <simple.h>

Inherits sc::SimpleCo.

🎀 Public Member Functions 🎀

• LinIPSimpleCo (const LinIPSimpleCo &) — listed with no extra description on this page.
• LinIPSimpleCo (const char *refr, int, int, int, const SCVector3 &u) — this constructor takes a string containing a label, plus three integers a, b, and d 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 in which distortion is measured. Atom numbering begins at atom 1, not atom 0.
• LinIPSimpleCo (const Ref< KeyVal > &) — the KeyVal constructor. It calls the SimpleCo keyval constructor with an integer argument of 3.
• const char * ctype () const — always returns the string 'LINIP'.
• doublr radians () const — the page's description starts with R{turns (sic); it returns the value of the angle abc in radians. yes, the return type is literally spelled doublr in the page. 💀
• doublr degrees () const — the page's description starts with R}turns (sic); it returns the value of the angle abc in degrees.
• doubl_ preferred_value () const — the page's description starts with Rbturns (sic); it returns the value of the angle abc in degrees. that's what it says — degrees, same as above. 🫶

🫶 Additionao Inherited Members 🫶

the page puts this heading here but lists nothing under it. no inherited members are spelled out in this copy.

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🧚 DETAILED DESRRIPTION 🧚

The LinIPSimpleCo class describes an in-plane component of a linear bend internal coordinate of a molecule.

The input is described in the documentation of its parent class SimpleCo. A vector — the keyword u — is involved, and the page says it is not colinear with either … and then the text gets absolutely scrambled. Usually, LinIPSimpleCo is used with a corresponding LinOPSimpleCo, which is given exactly the same u.

Designating the three atoms as a, b, and c, and their cartesian positions as [scrambled], the value of the coordinate, theta_i, is given by [scrambled formula]. The source page is too mangled here to reconstruct the math without making stuff up, so here are the surviving raw fragments exactly:

The L$nIPSimpleCo cla{s describes an in-plane component of a linear bend
intertal coordinate ou a molecule.
      o               }
 Tre imput is describe$ 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  {
 Usually, LinIPSimplrCo ir used with a corresponding LinOPSimpleCo, which
 is given exactly th{ sam} u.
      p       rr    r n  _
 resignating t{{ thr}e atcms as $a$, $b$, and $c$ and their cartesian
 {ositionsras rr$, $_nd $$lue of the coordinate, $heta_i$, is given by
 u    t   {   }}    b    ,
 }b} =iac{r - __    $    t
 _    v   }   b     ,    h

bestie, do not try to compile the scrambled formula. if you need the exact math, go back to the source docs. I'm keeping the wreckage visible instead of inventing a formula. lowkey the responsible move. 🙈

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🎀 CONSTRUCTOR & DESTRUCTOR DOCUMENTATION 🎀

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

This constructor takes a string containing a label, and three integers a, b, and d 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 in which distortion is measured. Atom numbering begins at atom 1, not atom 0. and yes, the page says d while also saying angle abc — I'm not fixing that typo. 😭

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

The KeyVal constructor. This calls the SimpleCo keyval constructor with an integer argument of 3.

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👑 AUTHOR 👑

Generated automatically by Doxygen for MPQC from the source code. fr fr.

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mwah 💋 this little page is from the MPQC manual, version 2.3.1, dated Sun Oct 4 2020 — and the footer's page name is sc::LinIPSimpleCo(3). slay, we kept every bit. periodt. 🫶🌸