The Gnome Chemistry Utils
0.13.6
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#include <chemistry.h>
Public Attributes | |
unsigned char | Z |
enum gcu_radius_type | type |
GcuDimensionalValue | value |
char | charge |
char const * | scale |
char | cn |
enum gcu_spin_state | spin |
GcuAtomicRadius Structure used to describe an atomic radius.
Definition at line 134 of file chemistry.h.
The charge of the atom (or ion).
Definition at line 143 of file chemistry.h.
char GcuAtomicRadius::cn |
the coordination number of the atom or -1 if unknown.
Definition at line 147 of file chemistry.h.
char const* GcuAtomicRadius::scale |
The scale name, e.g. "Pauling" or "Shannon".
Definition at line 145 of file chemistry.h.
The spin state (unknown, low or high).
Definition at line 149 of file chemistry.h.
The radius type (unknown, ionic, metallic, covalent, or van der Waals).
Definition at line 139 of file chemistry.h.
The radius value (the unit should always be pm).
Definition at line 141 of file chemistry.h.
Referenced by gcr::Atom::r().
unsigned char GcuAtomicRadius::Z |
The atomic number.
Definition at line 137 of file chemistry.h.