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This section describes the format of the input files to be used with pyOZ.

Generally, the input file is a text file divided into three sections that will be described below. Only one statement per line is allowed. Lines starting with “#” are treated as comments and not parsed. Empty lines are also ignored. As a separator on a line, any white character can be used. Lines starting with “%” sign denote differential subsections and have a special meaning. Any extra input on a line (beyond the expected number of parameters) is ignored.

Any combination of upper- and lowercase characters can be used, the input file parser is not case sensitive.

The format of the input file can be described as follows:

# comment line; empty lines are also ignored 

%ctrl
  # parameters controlling the program itself
 ...
%end

%syst
  # parameters describing the system of interest (concentration, number of components, ...)
  ...
%end

%parm
  # input of interaction potentials
  ...
%end

%outp
  # output-related keywords
  ...
%end

Please note that the sections are not allowed to overlap. No keywords are allowed outside the sections, which will be discussed separately here: ctrl, syst, parm, outp sections.

In case an invalid input is detected, the program stops execution and tries to identify the problem.


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