XACopy copies the elements of the data structure of curr_item into a new section of memory whose start pointer is returned to the calling function.
int XASave(atom_ptr a, char *name)
XASave saves the atom a into the file name by using a file format which is very close to the former RHF table format, so it is possible to read in the data with XAScan again.
Please note that the additional space character between the last character of a line and the newline token is essential for doing a proper "re-scan" with XAScan. This "flaw" is due to change.
By calling XAOrbitalArray the procedure knows of which orbitals the atom a is build up. As orbital types are stored in a LIFO list the outer for loop has to start with the last orbital to get the first one according the naming conventions in chemistry.
int XASaveXT(atom_ptr curr_atom, char *filename)
XASaveXT stores the atom data in the format which is expected by Grace. N-, alpha- and constant values, each concatenated to a string for each orbital name, are stored consecutively in the file. Additionally the different blocks are separated by an empty line. Please note that the maximum length for one of these strings is currently limited to approx. 20 values or 4 * MAX_STRING_LEN.