============================ * JH PROGRAM SUITE * ==============================
========================== * Procedure SANDERSON * =============================
Version 1.03 for Android (ARM)
Compiled 2018-02-17 using X11-BASIC
(C) Alan Liska & Veronika Ruzickova, 2018
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A. BATCH USE
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I. Gaseous state

The first line in the file JH-Sanderson.inp must be written in the format

0;G;0;0;0;0
or
2;G;0;0;0;0
or
-3;G;0;0;0;0
etc., 
where the first number denotes overall charge of the species.

The second and next lines have the format

C;1;1;H;1;1.07
C;0;1;H;1;1.07
...,
i.e. first field reffers to the atomic symbol of the first atom in the
considered bond, second field can be either 1 (if the particular atom 
is introduced for the first time) or 0 (next time - to avoid multiple
counting of the identical atom). No other symbol is supported.
The third field denotes the bond order between both atoms defined in one 
line. It can achieve values 1, 2 or 3. Fourth field is second atom symbol,
fifth number has the same meaning as the second one but now it reffers
to the second atom. The fifth field can be either a number (which has 
the meaning of bond length in Angstroms) or "R" (the bond length is then
calculated as sum of the single bond atomic radii). 
Note that there must be at least two elements be present in the species.
Therefore, input like
0;G;0;0;0;0
C;1;1;H;0;1.07
will bring about error termination of the program.

If the considered species has the nature of an ion, an auxuliary
univalent counterion is to be used during the electronegativity calculation.
For cations, usually Cl- is used, and for anions, usually Ag+ is used
(see JH-Sanderson.par). These ions can be optionally changed but they must
be defined in the database file JH-Sanderson.dat as well as they must be
treated with respect that the calculation evaluates them with the unity 
charge. For this reason, use of e.g. Ca+2, Al+3, S-2 etc. will cause
erroneous results. 

Some representative examples:

1.) gaseous methane, CH4

0;G;0;0;0;0
C;1;1;H;1;1.07
C;0;1;H;1;1.07
C;0;1;H;1;1.07
C;0;1;H;1;1.07

2.) gaseous ammonium ion, NH4+

1;G;0;0;0;0
N(1);1;1;H;1;1.24
N(1);0;1;H;1;1.24
N(1);0;1;H;1;1.24
N(1);0;1;H;1;1.24

3.) gaseous hexafluorosilicate ion, SiF6-2

-2;G;0;0;0;0
Si(IV);1;1;F(1);1;1.5
Si(IV);0;1;F(1);1;1.5
Si(IV);0;1;F(1);1;1.5
Si(IV);0;1;F(1);1;1.5
Si(IV);0;1;F(1);1;1.5
Si(IV);0;1;F(1);1;1.5

4.) gaseous dichromate ion, Cr2O7-2

-2;G;0;0;0;0
Cr(VI);1;1;O(1);1;R
Cr(VI);0;1;O(1);1;R
Cr(VI);0;1;O(1);1;R
Cr(VI);0;1;O(1);1;R
O(1);0;1;Cr(VI);1;R
Cr(VI);0;1;O(1);1;R
Cr(VI);0;1;O(1);1;R
Cr(VI);0;1;O(1);1;R

II. State of crystalline solid

The standard input is similar to the first case but "S" replaces 
"G" in the first line and the charge must be 0 everytime. 
To the first line, another two parameters are added (lattice type
defined in JH-Sanderson.mad) and number of shared electron pairs in the 
bond surrounding. 
Since these two parameters have no analogy in the next lines defining
the structure, the symbol ";" must be present at the end of each next
line to avoid crash or errors in the results.
 
Some typical examples of input are:

1.) solid potassium chloride, KCl

0;S;0;0;0;0;NaCl;3
K;1;1;Cl(1);1;2.05;

2.) solid perovskite, CaTiO3

0;S;0;0;0;0;Cu2O;4
Ca;1;1;O(1);1;R;
O(1);0;1;Ti(IV);1;R;
Ti(IV);0;1;O(1);1;R;
Ti(IV);0;1;O(1);1;R;
O(1);1;1;Ti(IV);0;R;

III. Database and other files

The program comes along with some additional files which must be present
in the same folder as JH-Sanderson.b when performing calculations, i.e.
/mnt/sdcard/JH/Program/Sanderson/. 
These are (including their structure):

essential:

JH-Sanderson.b (the standalone program)

JH-Sanderson.dat
Element;Atomic radius (pm);Electronegativity;Atomization 
enthalpy;Bond dissociation energy;Born exponent

JH-Sanderson.par
Coefficient;Salt cation;Salt anion;f(single);f(double);f(triple)

JH-Sanderson.mad
Structural type;Madelung constant

JH-Sanderson.inp
(this file is modified to obtain the desired results)

and as an example

JH-Sanderson.out
(not necessary to be present, it is generated as a result of the
calculation). 

During the calculation, a temporary file SandersonTemp is created and deleted.
In order not to corrupt the running calculation, please do not delete or edit 
this file manually. 

If the requested element or lattice type is not present in the database files 
JH-Sanderson.dat and JH-Sanderson.mad, it is possible to add manually the 
missing data. It is also possible to change the constants used in the 
calculations stored in the file Sanderson.par. The only limitation is that 
the number of elements, lattice types, input lines must not exceed 200, 100 
and 100, respectively. 
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B. INTERACTIVE MODE
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As most of programs which deal with structural input data, JH-Sanderson.b does
not support interactive mode as well. It is necessary to input data through the
file named Sanderson.inp present in the same folder as other files. 
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C. TROUBLESHOOTING, FEEDBACK
================================================================================
Once you input element that is/are not present in the datasheets, the error 
message is generated and the program terminated. Its necessary to repeat the 
input procedure with correct data again. 
In case of bugs, any report sent to the authors (alan.liska@jh-inst.cas.cz)
is welcomed. 
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D. DISCLAIMER, LICENSE
================================================================================
This program is being developed as a freeware with ABSOLUTELY NO WARRANTY
concerning the correct functionality of the software and the reliability of the
predicted data. The authors CARRY NO RESPONSIBILITY for any kind of situation
connected to use of this software as well as ARE NOT OBLIGED to provide any 
kind of support. 
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E. REVISION HISTORY
================================================================================
1.00	In Android devices a bug occured, when opening the non-existent file #6 
	was called. Self closing of command line window after successful comple-
	tion of the calculation was added. 
1.01	Minor bugs fixed.
1.02	Program was renamed. Headings were added to database and parameter 
	files.
1.03	Bug in block nomenclature inside the source code was fixed.
================================================================================
REFERENCES:
[1] Robert Thomas Sanderson: Chemical Bonds and Bond Energy. Academic Press,
 Inc., New York 1971.
[2] Robert Thomas Sanderson: Chemical Bonds and Bond Energy, Second Edition.
 Academic Press, Inc., New York 1976.
[3] Robert Thomas Sanderson: Polar Covalence. Academic Press, Inc., New York
 1983.
[4] Robert Thomas Sanderson, J. Chem. Educ. 29(11) (1952) 539-544.
[5] Robert Thomas Sanderson, J. Chem. Educ. 31(1) (1954) 2-7.
[6] Robert Thomas Sanderson, J. Chem. Educ. 31(5) (1954) 238-245.
[7] Robert Thomas Sanderson, J. Chem. Educ. 32(3) (1955) 140-141.
[8] Robert Thomas Sanderson, J. Chem. Educ. 41(6) (1964) 331-333.
[9] Robert Thomas Sanderson, J. Chem. Educ. 41(7) (1964) 361-366.
[10] Robert Thomas Sanderson, J. Inorg. Nucl. Chem. 27 (1965) 989-992.
[11] Robert Thomas Sanderson, J. Am. Chem. Soc. 79(6) (1975) 1367-1372.
[12] Robert Thomas Sanderson, J. Org. Chem. 47 (1982) 3835-3839.
[13] Robert Thomas Sanderson, J. Am. Chem. Soc. 105 (1983) 2259-2261.
[14] Robert Thomas Sanderson, Inorg. Chem. 25 (1986) 1856-1858.
[15] Robert Thomas Sanderson, Inorg. Chem. 25 (1986) 3518-3522.
[16] Robert Thomas Sanderson, J. Chem. Educ. 65(2) (1988) 112-118.
[17] Robert Thomas Sanderson, J. Chem. Educ. 65(3) (1988) 227-231.
[18] Stepan S. Batsanov, Andrei S. Batsanov: Introduction to Structural
 Chemistry. Springer Science+Business Media, Dordrecht 2012.
ACKNOWLEDGEMENTS
Markus Hoffmann: X11-BASIC, Version 1.25, 1997-2018, x11-basic.sourceforge.net
(Interpreter & Compiler)
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