MTK++ Latest version: 0.2.0

Public Attributes
MTKpp::element Struct Reference

element information More...

#include <mtkpp/src/Molecule/element.h>

List of all members.

Public Attributes

int number
 Atomic number.
std::string symbol
 Symbol.
std::string name
 Name.
double mass
 Mass.
int group
 Periodic table group.
int period
 Periodic table period.
double red
 Color.
double green
 Color.
double blue
 Color.
int valence
 Standard valence.
int filledShell
 Standard full shell.
double covalentRadius
 Covalent radius.
double vdWRadius
 van der Waals radius
double paulingEN
 Pauling electronegativity value.
std::vector< std::string > seHams
 Semiempirical Hamiltonians available.

Detailed Description

element information


Member Data Documentation

std::string MTKpp::element::name

Name.

Referenced by MTKpp::elements::addElement().

Periodic table period.

Referenced by MTKpp::elements::addElement().

Color.

Referenced by MTKpp::elements::addElement().

Color.

Referenced by MTKpp::elements::addElement().

Color.

Referenced by MTKpp::elements::addElement().

van der Waals radius

Referenced by MTKpp::elements::addElement().

Pauling electronegativity value.

Referenced by MTKpp::elements::addElement().

std::vector<std::string> MTKpp::element::seHams

Semiempirical Hamiltonians available.


The documentation for this struct was generated from the following file:

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