sc::StreSimpleCo(3)

💅 NAME 💅

sc::StreSimpleCo — the class that describes an stretch internal coordinate of a molecule. This is the MPQC manual page, bestie 🫶.

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✨ SYNOPSIS ✨

#include <simple.h>

Inherits sc::SimpleCo.

🌟 Public Member Functions 🌟

• StreSimpleCo (const StreSimpleCo &) — the constructor that takes another StreSimpleCo reference, no cap.
• StreSimpleCo (const char *, int, int) — This constructor takes a string containing a label, and two integers which are the indices of the atoms we're measuring the distance between.
• StreSimpleCo (const Ref< KeyVal > &) — The KeyVal constructor.
• const char * ctype () const — Always returns the string 'STRE'.
• double bohr () const — Returns the distance between the two atoms in atomic units.
• double angstrom () const — Returns the distance between the two atoms in angstrom units.
• double preferred_value () const — Returns the distance between the two atoms in angstrom units.

🧬 Additional Inherited Members 🧬

The page has this section, but it doesn't spell out the inherited members here. That's the whole vibe of this subsection, fr fr.

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📖 Detailed Description 📖

The StreSimpleCo class describes an stretch internal coordinate of a molecule.

Okay so the formula-ish part of this page got absolutely mangled by Doxygen formatting. I'm not gonna invent math that isn't readable, so here is the raw text exactly as it shows up, artifacts and all — iykyk:

   r
               {
The input isrdescribed in the documentation of its parent class
SimpleCo.   }                                        r
       r       _                                    r   {
Desi{nating bhe two atoms as $a$ and $b$ and thei{ cartesian positions
as $r$ and $$lue of the coordinate, $r$, is r =  r - }
           }       ,                                    }   _
Constructor_& Destructor Documentation                  _   b
   sc::StreSimpleCo::StreSimpleCo (const char *, int, int)  ]

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🛠️ Constructor & Destructor Documentation 🛠️

• sc::StreSimpleCo::StreSimpleCo (const char *, int, int) — This constructor takes a string containing a label, and two integers which are the indices of the atoms we're measuring the distance between. Atom numbering begins at atom 1, not atom 0.
• sc::StreSimpleCo::StreSimpleCo (const Ref< KeyVal > &) — The KeyVal constructor. This calls the SimpleCo keyval constructor with an integer argument of 2.

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👑 Author 👑

Generated automatically by Doxygen for MPQC from the source code.

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💖 That's the page, bestie — MPQC sc::StreSimpleCo(3), version 2.3.1, dated Sun Oct 4 2020. Slay and bye ✨🦋