sc::SimpleCo(3)

sc::SimpleCo(3) 🎀

okay so welcome to the MPQC manual, bestie — this page is all about sc::SimpleCo, and it’s giving “abstract internal-coordinate blueprint” energy. 💅

🌸 NAME 🌸

sc::SimpleCo — the SimpleCo abstract class describes a simple internal coordinate of a molecule. ✨

✨ SYNOPSIS ✨

#include <simple.h>

Inherits sc::IntCoor.

Inherited by sc::BendSimpleCo, sc::LinIPSimpleCo, sc::LinOPSimpleCo, sc::OutSimpleCo, sc::ScaledTorsSimpleCo, sc::StreSimpleCo, and sc::TorsSimpleCo.

💖 Public Member Functions 💖

• SimpleCo (int, const char *=0) — okay so this constructor takes an integer argument, and that integer is the number of atoms needed to describe the coordinate. The second optional char* argument is a label for the coordinate, and it gets passed on to the IntCoor constructor. 🫶
• SimpleCo (const Ref< KeyVal > &, int natom) — the KeyVal constructor requires the number of atoms. That’s the natom part, bestie.
• int natoms () const — returns the number of atoms in the coordinate. slay. ✨
• int operator[] (int i) const — returns the index of the *i*’th atom in the coordinate.
• void save_data_state (StateOut &) — saves the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them. The detailed docs below add that this must be implemented by the derived class if the class has data, and that it’s reimplemented from sc::IntCoor. 💾
• SimpleCo (StateIn &) — signature only in this list; no extra description given here.
• virtual int operator== (SimpleCo &) — signature only in this list; no extra description given here.
• int operator!= (SimpleCo &u) — signature only in this list; no extra description given here.
• double force_constant (Ref< Molecule > &) — returns an approximate force constant (a la Almlof). 🔥
• void update_value (const Ref< Molecule > &) — recalculates the value of the coordinate based on the geometry in the Molecule. 🌸
• void bmat (const Ref< Molecule > &, RefSCVector &bmat, double coef=1.0) — fills in a row of the B matrix. The coefficient defaults to 1.0. ✨
• virtual double calc_force_con (Molecule &)=0 — calculates an approximate force constant and returns its value.
• virtual double calc_intco (Molecule &, double *=0, double=1)=0 — calculates the value of the coordinate based on what’s in Molecule. The detailed docs below say: if given a double*, fill in that part of the B matrix; if the bmatrix is to be calculated, the third argument gives the coefficient.
• void print_details (const Ref< Molecule > &, std::ostream &=ExEnv::out0()) const — prints the coordinate. 🖨️
• int equivalent (Ref< IntCoor > &) — tests to see if two coordinates are equivalent to each other; the detailed docs below say it’s false if the atoms don’t match, and it implements sc::IntCoor.

🛡️ Protected Attributes 🛡️

• int natoms_ — protected attribute, exactly as listed.
• int * atoms — protected attribute, exactly as listed.

🌈 Additional Inherited Members 🌈

This heading is here in the original, but there are literally no extra inherited members listed under it on this page. That’s the whole vibe. 🫶

💖 Detailed Description 💖

The SimpleCo abstract class describes a simple internal coordinate of a molecule. ✨

The number of atoms involved can be 2, 3 or 4, and it is determined by the specialization of SimpleCo. No cap.

There are three ways to specify the atoms involved in the internal coordinate. 🎀

1. The first way is a shorthand notation: just a vector of a label followed by the atom numbers (starting at 1) is given. For example, a stretch between two atoms, 1 and 2, is given, in the ParsedKeyVal format, as:

         stretch<StreSimpleCo>: [ R12 1 2 ]

2. The other two ways to specify the atoms are more general. With them, it is possible to give parameters for the IntCoor base class (and thus give the value of the coordinate). In the first of these input formats, a vector associated with the keyword atoms gives the atom numbers. The following specification for stretch is equivalent to that above:

         stretch<StreSimpleCo>:( label = R12 atoms = [ 1 2 ] )

3. In the second, a vector, atom_labels, is given along with a Molecule object. The atom labels are looked up in the Molecule object to find the atom numbers. The following specification for stretch is equivalent to those above:

         molecule<Molecule>: (
           { atom_labels atoms   geometry      } = {
                 H1         H   [ 1.0 0.0 0.0 ]
                 H2         H   [-1.0 0.0 0.0 ] } )
         stretch<StreSimpleCo>:( label = R12
                                 atom_labels = [ H1 H2 ]
                                 molecule = $:molecule )

🧚 Constructor & Destructor Documentation 🧚

sc::SimpleCo::SimpleCo (int, const char * = 0)

This constructor takes an integer argument which is the number of atoms needed to describe the coordinate. A second optional char* argument is a label for the coordinate. This argument is passed on to the IntCoor constructor. 🫶

🔥 Member Function Documentation 🔥

virtual double sc::SimpleCo::calc_intco (Molecule &, double * = 0, double = 1) [pure virtual]

Calculate the value of the coordinate based on what’s in Molecule. If given a double*, fill in that part of the B matrix. If the bmatrix is to be calculated, the third argument gives the coefficient. pure virtual, bestie. 💅

int sc::SimpleCo::equivalent (Ref< IntCoor > &) [virtual]

Tests to see if two coordinates are equivalent to each other. This is false if the atoms don’t match.

Implements sc::IntCoor.

void sc::SimpleCo::save_data_state (StateOut &) [virtual]

Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them. This must be implemented by the derived class if the class has data.

Reimplemented from sc::IntCoor.

👑 Author 👑

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

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okay that’s the tea: Version 2.3.1, Sun Oct 4 2020, from the MPQC manual. periodt. 💅✨