sc::AtomInfo(3)

💖 sc::AtomInfo — MPQC manual page, bestie 💖

Hiii welcome to sc::AtomInfo(3) from the MPQC manual — manual name folded in right here, no boring header line needed. This page is all about atoms: radii, colors, masses, names, symbols, and turning strings into atomic numbers. Slay. 💅

🌸 NAME 🌸

sc::AtomInfo — the AtomInfo class provides information about atoms. That's the naming moment, and yes, it's giving “I contain atom facts” energy. Periodt.

✨ SYNOPSIS ✨

#include <atominfo.h>

Inherits sc::SavableState.

🫶 Public Member Functions 🫶

• AtomInfo (const Ref< KeyVal > &) — The AtomInfo KeyVal constructor is used to generate an AtomInfo object from the input. Constructor glow-up via KeyVal.
• AtomInfo (StateIn &) — constructor from StateIn; the page gives it no extra description down here.
• void save_data_state (StateOut &s) — Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them.
• double vdw_radius (int Z) const — These return various measures of the atom's radius; this is the vdw_radius one.
• double bragg_radius (int Z) const — These return various measures of the atom's radius; this is the bragg_radius one.
• double atomic_radius (int Z) const — These return various measures of the atom's radius; this is the atomic_radius one.
• double maxprob_radius (int Z) const — These return various measures of the atom's radius; this is the maxprob_radius one.
• double ip (int Z) const — Returns the atomization potential for atomic number Z.
• double vdw_radius_scale () const — Return the scale factor for the VdW radii.
• double bragg_radius_scale () const — Return the scale factor for the Bragg radii.
• double atomic_radius_scale () const — Return the scale factor for the atomic radii.
• double maxprob_radius_scale () const — Return the scale factor for the maximum probability radii.
• double rgb (int Z, int color) const — These return information about the color of the atom for visualization programs.
• double red (int Z) const — These return information about the color of the atom for visualization programs.
• double green (int Z) const — These return information about the color of the atom for visualization programs.
• double blue (int Z) const — These return information about the color of the atom for visualization programs.
• double mass (int Z) const — This returns the mass of the most abundant isotope.
• std::string name (int Z) — This returns the full name of the element.
• std::string symbol (int Z) — This returns the symbol for the element.
• int string_to_Z (const std::string &, int allow_exceptions=1) — This converts a name or symbol to the atomic number.

🧚 Additional Inherited Members 🧚

This is the inherited-members zone for sc::SavableState — the page doesn't list extra details down here, bestie.

🦋 Detailed Description 🦋

The AtomInfo class provides information about atoms. Iconic.

The information is kept in a file named atominfo.kv in the SC library directory. That information can be overridden by the user. No cap — user override is allowed.

🎀 Constructor & Destructor Documentation 🎀

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

The AtomInfo KeyVal constructor is used to generate an AtomInfo object from the input. Default values will be read in from the atominfo.kv file in library directory. These can be overridden by specifying the keyword below. The library file is also read using a KeyVal constructor syntax, so consult that file for an example. 💅

The KeyVal keyword lineup

The original header is KeywordTypeDefaultDescription; here's that info as the keyword tea, with every type and default kept intact:

• mass:unit — type string, default amu. The unit to be used for masses. See the Units class for more information about units.
• mass:symbol — type double, default library value. The mass associated with the given atomic symbol.
• vdw_radius:unit — type string, default bohr. The unit to be used for van der Waals radii. See the Units class for more information about units.
• vdw_radius:scaling_factor — type double, default 1.0. The scaling factor to be used for all van der Waals radii, including library values.
• vdw_radius:symbol — type double, default library value. The van der Waals radius associated with the given atomic symbol.
• atomic_radius:unit — type string, default bohr. The unit to be used for atomic radii. See the Units class for more information about units.
• atomic_radius:scaling_factor — type double, default 1.0. The scaling factor to be used for all atomic radii, including library values.
• atomic_radius:symbol — type double, default library value. The atomic radius associated with the given atomic symbol.
• bragg_radius:unit — type string, default bohr. The unit to be used for Bragg radii. See the Units class for more information about units.
• bragg_radius:scaling_factor — type double, default 1.0. The scaling factor to be used for all Bragg radii, including library values.
• bragg_radius:symbol — type double, default library value. The Bragg radius associated with the given atomic symbol.
• maxprob_radius:unit — type string, default bohr. The unit to be used for maximum probability radii. See the Units class for more information about units.
• maxprob_radius:scaling_factor — type double, default 1.0. The scaling factor to be used for all maximum probability radii, including library values.
• maxprob_radius:symbol — type double, default library value. The maximum probability radius associated with the given atomic symbol.
• ip:unit — type string, default Hartree. The unit to be used for ionization potentials. See the Units class for more information about units.
• ip:symbol — type double, default library value. The ionization potential for the given atom.
• rgb:symbol — type double[3], default library value. A vector with the red, green, and blue values used to color each atom. Each element is between 0 (off) and 1 (on).

🔥 Member Function Documentation 🔥

void sc::AtomInfo::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.

👑 Author 👑

Generated automatically by Doxygen for MPQC from the source code.

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MPQC source/version check: version 2.3.1, date Sun Oct 4 2020 — that's the footer folded into a cute little sign-off at the very end. Bye bestie, go measure some atoms! 💜✨