.TH "sc::AtomInfo" 3 "Sun Oct 4 2020" "Version 2.3.1" "MPQC" \" -*- nroff -*- .ad l .nh .SH NAME sc::AtomInfo \- The \fBAtomInfo\fP class provides information about atoms\&. .SH SYNOPSIS .br .PP .PP \fC#include \fP .PP Inherits \fBsc::SavableState\fP\&. .SS "Public Member Functions" .in +1c .ti -1c .RI "\fBAtomInfo\fP (const \fBRef\fP< \fBKeyVal\fP > &)" .br .RI "The \fBAtomInfo\fP \fBKeyVal\fP constructor is used to generate a \fBAtomInfo\fP object from the input\&. " .ti -1c .RI "\fBAtomInfo\fP (\fBStateIn\fP &)" .br .ti -1c .RI "void \fBsave_data_state\fP (\fBStateOut\fP &s)" .br .RI "Save the base classes (with save_data_state) and the members in the same order that the \fBStateIn\fP CTOR initializes them\&. " .ti -1c .RI "double \fBvdw_radius\fP (int Z) const" .br .RI "These return various measures of the atom's radius\&. " .ti -1c .RI "double \fBbragg_radius\fP (int Z) const" .br .ti -1c .RI "double \fBatomic_radius\fP (int Z) const" .br .ti -1c .RI "double \fBmaxprob_radius\fP (int Z) const" .br .ti -1c .RI "double \fBip\fP (int Z) const" .br .RI "Returns the atomization potential for atomic number Z\&. " .ti -1c .RI "double \fBvdw_radius_scale\fP () const" .br .RI "Return the scale factor for the VdW radii\&. " .ti -1c .RI "double \fBbragg_radius_scale\fP () const" .br .RI "Return the scale factor for the Bragg radii\&. " .ti -1c .RI "double \fBatomic_radius_scale\fP () const" .br .RI "Return the scale factor for the atomic radii\&. " .ti -1c .RI "double \fBmaxprob_radius_scale\fP () const" .br .RI "Return the scale factor for the maximum probability radii\&. " .ti -1c .RI "double \fBrgb\fP (int Z, int color) const" .br .RI "These return information about the color of the atom for visualization programs\&. " .ti -1c .RI "double \fBred\fP (int Z) const" .br .ti -1c .RI "double \fBgreen\fP (int Z) const" .br .ti -1c .RI "double \fBblue\fP (int Z) const" .br .ti -1c .RI "double \fBmass\fP (int Z) const" .br .RI "This returns the mass of the most abundant isotope\&. " .ti -1c .RI "std::string \fBname\fP (int Z)" .br .RI "This returns the full name of the element\&. " .ti -1c .RI "std::string \fBsymbol\fP (int Z)" .br .RI "This returns the symbol for the element\&. " .ti -1c .RI "int \fBstring_to_Z\fP (const std::string &, int allow_exceptions=1)" .br .RI "This converts a name or symbol to the atomic number\&. " .in -1c .SS "Additional Inherited Members" .SH "Detailed Description" .PP The \fBAtomInfo\fP class provides information about atoms\&. The information is kept in a file named atominfo\&.kv in the SC library directory\&. That information can be overridden by the user\&. .SH "Constructor & Destructor Documentation" .PP .SS "sc::AtomInfo::AtomInfo (const \fBRef\fP< \fBKeyVal\fP > &)" .PP The \fBAtomInfo\fP \fBKeyVal\fP constructor is used to generate a \fBAtomInfo\fP object from the input\&. Default values will be read in from the \fCatominfo\&.kv\fP file in library directory\&. These can be overridden by specifying the keyword below\&. The library file is also read using a \fBKeyVal\fP constructor syntax, so consult that file for an example\&. .PP KeywordTypeDefaultDescription .PP \fCmass:unit\fPstring\fCamu\fPThe unit to be used for masses\&. See the \fBUnits\fP class for more information about units\&. .PP \fCmass:\fP\fIsymbol\fPdoublelibrary valueThe mass associated with the given atomic symbol\&. .PP \fCvdw_radius:unit\fPstring\fCbohr\fPThe unit to be used for van der Waals radii\&. See the \fBUnits\fP class for more information about units\&. .PP \fCvdw_radius:scaling_factor\fPdouble1\&.0The scaling factor to be used for all van der Waals radii, including library values\&. .PP \fCvdw_radius:\fP\fIsymbol\fPdoublelibrary value The van der Waals radius associated with the given atomic symbol\&. .PP \fCatomic_radius:unit\fPstring\fCbohr\fPThe unit to be used for atomic radii\&. See the \fBUnits\fP class for more information about units\&. .PP \fCatomic_radius:scaling_factor\fPdouble1\&.0The scaling factor to be used for all atomic radii, including library values\&. .PP \fCatomic_radius:\fP\fIsymbol\fPdoublelibrary value The atomic radius associated with the given atomic symbol\&. .PP \fCbragg_radius:unit\fPstring\fCbohr\fPThe unit to be used for Bragg radii\&. See the \fBUnits\fP class for more information about units\&. .PP \fCbragg_radius:scaling_factor\fPdouble1\&.0The scaling factor to be used for all Bragg radii, including library values\&. .PP \fCbragg_radius:\fP\fIsymbol\fPdoublelibrary value The Bragg radius associated with the given atomic symbol\&. .PP \fCmaxprob_radius:unit\fPstring\fCbohr\fPThe unit to be used for maximum probability radii\&. See the \fBUnits\fP class for more information about units\&. .PP \fCmaxprob_radius:scaling_factor\fPdouble1\&.0The scaling factor to be used for all maximum probability radii, including library values\&. .PP \fCmaxprob_radius:\fP\fIsymbol\fPdoublelibrary valueThe maximum probability radius associated with the given atomic symbol\&. .PP \fCip:unit\fPstring\fCHartree\fPThe unit to be used for ionization potentials\&. See the \fBUnits\fP class for more information about units\&. .PP \fCip:\fP\fIsymbol\fPdoublelibrary valueThe ionization potential for the given atom\&. .PP \fCrgb:\fP\fIsymbol\fPdouble[3]library valueA vector with the red, green, and blue values used to color each atom\&. Each element is between 0 (off) and 1 (on)\&. .PP .SH "Member Function Documentation" .PP .SS "void sc::AtomInfo::save_data_state (\fBStateOut\fP &)\fC [virtual]\fP" .PP Save the base classes (with save_data_state) and the members in the same order that the \fBStateIn\fP CTOR initializes them\&. This must be implemented by the derived class if the class has data\&. .PP Reimplemented from \fBsc::SavableState\fP\&. .SH "Author" .PP Generated automatically by Doxygen for MPQC from the source code\&.