#include <atominfo.h>
Inheritance diagram for sc::AtomInfo:
Public Member Functions | |
AtomInfo (const Ref< KeyVal > &) | |
The AtomInfo KeyVal constructor is used to generate a AtomInfo object from the input. | |
AtomInfo (StateIn &) | |
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. | |
double | bragg_radius (int Z) const |
double | atomic_radius (int Z) const |
double | maxprob_radius (int Z) const |
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 |
double | green (int Z) const |
double | blue (int Z) const |
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. | |
Classes | |
struct | atom |
The information is kept in a file named atominfo.kv in the SC library directory. That information can be overridden by the user.
The AtomInfo KeyVal constructor is used to generate a 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.
Keyword | Type | Default | Description
|
mass:unit | string | amu | The unit to be used for masses. See the Units class for more information about units.
|
mass: symbol | double | library value | The mass associated with the given atomic symbol.
|
vdw_radius:unit | string | bohr | The unit to be used for van der Waals radii. See the Units class for more information about units.
|
vdw_radius:scaling_factor | double | 1.0 | The scaling factor to be used for all van der Waals radii, including library values.
|
vdw_radius: symbol | double | library value | The van der Waals radius associated with the given atomic symbol.
|
atomic_radius:unit | string | bohr | The unit to be used for atomic radii. See the Units class for more information about units.
|
atomic_radius:scaling_factor | double | 1.0 | The scaling factor to be used for all atomic radii, including library values.
|
atomic_radius: symbol | double | library value | The atomic radius associated with the given atomic symbol.
|
bragg_radius:unit | string | bohr | The unit to be used for Bragg radii. See the Units class for more information about units.
|
bragg_radius:scaling_factor | double | 1.0 | The scaling factor to be used for all Bragg radii, including library values.
|
bragg_radius: symbol | double | library value | The Bragg radius associated with the given atomic symbol.
|
maxprob_radius:unit | string | bohr | The unit to be used for maximum probability radii. See the Units class for more information about units.
|
maxprob_radius:scaling_factor | double | 1.0 | The scaling factor to be used for all maximum probability radii, including library values.
|
maxprob_radius: symbol | double | library value | The maximum probability radius associated with the given atomic symbol.
|
ip:unit | string | Hartree | The unit to be used for ionization potentials. See the Units class for more information about units.
|
ip: symbol | double | library value | The ionization potential for the given atom.
|
rgb: symbol | double[3] | 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).
|
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.
double sc::AtomInfo::rgb | ( | int | Z, | |
int | color | |||
) | const |
These return information about the color of the atom for visualization programs.