sc::IntCoor(3)

🎀 sc::IntCoor(3) — MPQC's internal-coordinate icon 💅

okay so this is the sc::IntCoor(3) page from MPQC, and it's about the IntCoor abstract class. Translation: it describes an internal coordinate of a molecule. That's the vibe. periodt. ✨

🌸 NAME

sc::IntCoor — the IntCoor abstract class describes an internal coordinate of a molecule. No cap. 💖

✨ SYNOPSIS

#include <coor.h>

• Inherits sc::SavableState.
• Inherited by sc::SimpleCo, and sc::SumIntCoor.

💖 Public Member Functions

• IntCoor (StateIn &) — signature only in the original; it's just here doing its constructor thing. 🫶
• IntCoor (const IntCoor &) — the copy-constructor cameo, again with no extra description in the original. 💅
• IntCoor (const char *label=0) — this constructor takes a string containing a label for the internal coordinate. Label moment. ✨
• IntCoor (const Ref< KeyVal > &) — the KeyVal constructor.
• void save_data_state (StateOut &) — save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them.
• virtual const char * label () const — returns the string containing the label for the internal coordinate.
• virtual double value () const — returns the value of the coordinate in atomic units or radians.
• virtual void set_value (double) — sets the value of the coordinate in atomic units or radians.
• virtual double preferred_value () const — returns the value of the coordinate in more familiar units.
• virtual const char * ctype () const =0 — returns a string representation of the type of coordinate this is.
• virtual void print (std::ostream &o=ExEnv::out0()) const — print information about the coordinate.
• virtual void print_details (const Ref< Molecule > &, std::ostream &=ExEnv::out0()) const — signature only in the original, bestie. It's giving "mysterious." 🦋
• virtual double force_constant (Ref< Molecule > &)=0 — returns the value of the force constant associated with this coordinate.
• virtual void update_value (const Ref< Molecule > &)=0 — recalculate the value of the coordinate.
• virtual void bmat (const Ref< Molecule > &, RefSCVector &bmat, double coef=1.0)=0 — fill in a row the the B matrix. (Yes, "the the" is in the original — preserved with love. 💀)
• virtual int equivalent (Ref< IntCoor > &)=0 — test to see if this internal coordinate is equivalent to that one.

🛡️ Protected Attributes

• char * label_
• double value_

🧚 Static Protected Attributes

• static double bohr_conv
• static double radian_conv

🌈 Additional Inherited Members

The original has this heading but no extra details printed under it. It's just here, existing. iykyk. 💅

🔥 Detailed Description

The IntCoor abstract class describes an internal coordinate of a molecule. That's the whole assignment. Iconic. 🦋

🎀 Constructor & Destructor Documentation

sc::IntCoor::IntCoor (const char * label = 0)

This constructor takes a string containing a label for the internal coordinate. The string is copied. Literally copied. ✨

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

The KeyVal constructor.

• label — a label for the coordinate using only to identify the coordinate to the user in printouts. The default is no label.
• value — a value for the coordinate. In the way that coordinates are usually used, the default is to compute a value from the cartesian coordinates in a Molecule object.
• unit — the unit in which the value is given. This can be bohr, anstrom, radian, and degree. The default is bohr for lengths and radian for angles.

💜 Member Function Documentation

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

Test to see if this internal coordinate is equivalent to that one. The definition of equivalence is left up to the individual coordinates. Very "you do you."

Implemented in sc::SumIntCoor, and sc::SimpleCo.

void sc::IntCoor::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::SavableState.

Reimplemented in sc::SumIntCoor, and sc::SimpleCo.

👑 Author

Generated automatically by Doxygen for MPQC from the source code.

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💌 Cute sign-off: Version 2.3.1 · Sun Oct 4 2020 · generated from the MPQC source, mwah 🫶