XAFillOrbitalListbox fills the widget w which has to be a listbox widget with the orbital names of the atom curr_atom. The global variable GOriginalAtom is necessary to recognize pseudo orbitals which will be marked with an asterisk *.
Name XAFillShowDataDialog
Parameter(s) (atom_ptr curr_atom)
Returns int
Global variables none
Calling
XAAccess,
XAFillOrbitalListbox
File Xamisc.h, xamisc.c
If you call XAFillShowDataDialog the Display Data window will be updated with the newest atom values of curr_atom.
Name XAFillShowDataListbox
Parameter(s) (atom_ptr curr_atom, char *orbital_string)
Returns int
Global variables none
Calling XAAccess
File Xamisc.h, xamisc.c
XAFillShowDataListbox will be called if you click on one of the orbital names in the Orbitals listbox of the Display Data window. After that the appropriate n, alpha and constant values will be displayed in the appropriate listboxes at the right.
Name XACalculateSum
Parameter(s) (atom_ptr curr_atom)
Returns int
Global variables
GOrbitalListItems
Calling XASum
File Xamisc.h, xamisc.c
XACalculateSum calls XASum, which calculates the sum value for the selected orbital of the Orbitals listbox of the main window. The result is printed into the input field of the Sum window.
Name XACalculateInt
Parameter(s) (atom_ptr curr_atom)
Returns int
Global variables
GOrbitalListItemsCount,
GOrbitalListItems
Calling XAIntegral
File Xamisc.h, xamisc.c
With GOrbitalListItems storing the selected orbitals of the Orbitals listbox and GOrbitalListItemsCount telling the number of selected orbitals, XAIntegral is called to compute the value of the integral of the multiplied orbital functions. The result will be printed into the input field of the Integral window.
Name XADrawGraph
Parameter(s) (atom_ptr curr_atom)
Returns int
Global variables
GNumberOrbitals,
GDrawList,
GCount,
GMarker
Calling
XAFindMaxN,
XAOrbitalArray,
XADataAlpha,
XASum
File Xamisc.h, xamisc.c
XADrawGraph examines the Orbitals listbox of the main window and draws the graphs of the selected orbitals. GCount counts how many changes - this includes creating new orbitals, deleting existing ones and loading a new atom - have been made and sets the colour of the line markers accordingly. GMarker stores the actual type of marker which is used for a graph, and GDrawList is an array of identity numbers which are given to graphs when they are drawn the first time.
Name XASetCreateOption
Parameter(s) (atom_ptr curr_atom)
Returns int
Global variables
GCreateSymbol
Calling XAOrbitalArray
File Xamisc.h, xamisc.c
XASetCreateOption enables or disables the different options of the Create Orbital push button in the main window according to the existing orbitals in the current atom curr_atom. In this procedure GCreateSymbol is set to the first orbital type found in the atom.
Name XAUpdateOrbitalGraph
Parameter(s) (atom_ptr curr_atom, char *orbital_string)
Returns int
Global variables
GDrawList
Calling
XAMinAlpha,
XASum
File Xamisc.h, xamisc.c
In this case XAUpdateOrbitalGraph looks for the according identity number in the GDrawList array and changes the appropriate graph.