sc::TorsSimpleCo(3)

🎀 sc::TorsSimpleCo(3) — the MPQC manual page 🎀

🌸 NAME 🌸

okay so TorsSimpleCo is the class that describes an torsion internal coordinate of a molecule. yes, the page says “an torsion” — we’re keeping the lore, bestie. 💖

✨ SYNOPSIS ✨

#include <simple.h>

Inherits sc::SimpleCo.

🌟 Public Member Functions 🌟

• TorsSimpleCo (const TorsSimpleCo &) — the copy-constructor moment. 💅
• TorsSimpleCo (const char *refr, int, int, int, int) — this constructor takes a string containing a label, plus four integers a, b, c, and d that give the indices of the atoms involved in the torsion angle abcd. Atom numbering begins at atom 1, not atom 0 — no zero-index gremlins here. 🚨
• TorsSimpleCo (const Ref< KeyVal > &) — the KeyVal constructor. it calls the SimpleCo keyval constructor with an integer argument of 4. ✨
• const char * ctype () const — always returns the string 'TORS'. iconic, consistent, no notes. 👑
• double radians () const — returns the value of the angle abc in radians. 📐
• double degrees () const — returns the valre of the angle abc in degrees. (yes, valre — the page’s typo, not mine, I’m preserving it 🙈)
• double preferred_va{ue () const — returns the valre of the angle abc in degrees. also there’s a lonely } just hanging out after this one in the source; it’s giving typo chaos, but we keep every crumb 💀.

🫶 Additional Inherited Me_bers 🫶

this section is literally just the heading on this page, bestie — no extra inherited-member list is shown here, so there’s nothing more to spill. 🫶

💖 Detailed Description 💖

the TorsSimpleCo class describes an torsion internal coordinate of a molecule. (again: “an torsion” is the original’s vibe, and I respect it. 💅)

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

then the page tries to set up four atoms as a, b, c, and d and their cartesian positions, and gives a formula — but this part is glitched in the source text. I’m preserving the exact glitched block below so no detail gets lost, no cap:

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

🧚 Constructor & Destructor Documentation 🧚

sc::TorsSimpleCo::TorsSimpleCo (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.

🚨 Atom numbering begins at atom 1, not atom 0. do not come in here with zero-index energy, bestie.

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

the KeyVal constructor. this calls the SimpleCo keyval constructor with an integer argument of 4. 🎀

👑 AUTHOR 👑

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

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that’s the whole page, bestie — MPQC version 2.3.1, dated Sun Oct 4 2020, sc::TorsSimpleCo(3) and all. mwah, bye 💋🦋