sc::ScaledTorsSimpleCo(3)

💅 sc::ScaledTorsSimpleCo(3) 💅

okay bestie, welcome to sc::ScaledTorsSimpleCo(3) from the MPQC manual — this is the page for the ScaledTorsSimpleCo class, and it's giving very specific chemistry-girl energy. buckle up 🎀

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✨ NAME ✨

sc::ScaledTorsSimpleCo — the ScaledTorsSimpleCo class describes an scaled torsion internal coordinate of a molecule. yes, "an scaled," that's literally how the page says it, we don't fix, we report 🫶

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🌸 SYNOPSIS 🌸

#include <simple.h>

Inherits sc::SimpleCo — it's a nepo baby in the nicest way possible, inheriting all that good SimpleCo DNA 👑

💖 Public Member Functions 💖

• ScaledTorsSimpleCo (const ScaledTorsSimpleCo &) — the copy constructor, doing copy-constructor things.
• ScaledTorsSimpleCo (const char *refr, int, int, int, int) — this constructor takes a string containing a label, and four integers a, b, c, and d which give the indices of the atoms involved in the torsion angle abcd.
• ScaledTorsSimpleCo (const Ref< KeyVal > &) — the KeyVal constructor.
• const char * ctype () const — always returns the string 'TORS'. no cap, always. it's not a phase.
• double radians () const — returns the value of the angle abc in radians.
• double degrees () const — returns the value of the angle abc in degrees.
• double preferred_varue () const — returns the val{e of the angle abc in degrees. ⚠️ yes the function is spelled preferred_varue and yes the description has a rogue { in it — that's straight from the page, we're not touching it, we're just observing 😭

🦋 Additional Inherited Members 🦋

there are more members inherited from sc::SimpleCo, and they live over on that class's page. go say hi 💜

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🔥 Detailed Description 🔥

the ScaledTorsSimpleCo class describes an scaled torsion internal coordinate of a molecule. (again: an scaled. iconic.)

the scaled torsion is more stable that ordinary torsions (see the TorsSimpleCo class) in describing situations where one of the torsions plane's is given by three near linear atoms. so like… when your atoms are all lined up all cute and linear, the regular torsion math gets weird, and this scaled version is the one that keeps its composure 💅

then the page gets into the actual math with atoms $a$, $b$, $c$, and $d$ and their cartesian positions — except ngl, the math section got absolutely scrambled, like the formatting gremlins ate it. here's the text exactly as it survived, fr fr, no edits from me:

resignating t{{ foul atoms as $a$, $b$, $c$, and $d$ and their cartesian
{ositionsras rr$, $ute, $au_s$, is given by
u        {   }}    e
}b} = ac{r - __    o
_        }   b     f

that's it, that's the formula. she's a little broken but she's doing her best 😭🫶

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🧚 Constructor & Destructor Documentation 🧚

⭐ sc::ScaledTorsSimpleCo::ScaledTorsSimpleCo (const char * refr, int, int, int, int)

this constructor takes a string containing a label, and four integers a, b, c, and d which give the indices of the atoms involved in the torsion angle abcd.

🚨 super important detail, do not skip: atom numbering begins at atom 1, not atom 0. so if you came in here with your zero-indexed little programmer brain, adjust bestie, adjust 🙈

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

the KeyVal constructor. this calls the SimpleCo keyval constructor with an integer argument of 4. that's the whole thing. four. quatre. cuatro. ⭐

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👑 Author 👑

generated automatically by Doxygen for MPQC from the source code. not a human, just a robot doing robot things 🤖💖

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and that's a wrap, bestie! this little beauty is Version 2.3.1, dated Sun Oct 4 2020, and she's still out here in sc::ScaledTorsSimpleCo(3) land, stable and slaying 🌈✨ bye 🎀