improve atomfile variable docs
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@ -279,9 +279,9 @@ This means the variable can then be evaluated as many times as desired
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and will return those values. There are two ways to cause the next
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set of per-atom values from the file to be read: use the
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:doc:`next <next>` command or the next() function in an atom-style
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variable, as discussed below. Unlike most variable styles
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atomfile-style variables are **deleted** during a :doc:`clear <clear>`
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command.
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variable, as discussed below. Unlike most variable styles, which
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remain defined, atomfile-style variables are **deleted** during a
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:doc:`clear <clear>` command.
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The rules for formatting the file are as follows. Each time a set of
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per-atom values is read, a non-blank line is searched for in the file.
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@ -289,23 +289,37 @@ The file is read line by line but only up to 254 characters are used.
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The rest are ignored. A comment character "#" can be used anywhere
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on a line and all text following and the "#" character are ignored;
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text starting with the comment character is stripped. Blank lines
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are skipped. The first "word" of a non-blank line, delimited by
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white-space, is read as the count N of per-atom lines to immediately
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follow. N can be the total number of atoms in the system, or only a
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subset. The next N lines have the following format
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.. parsed-literal::
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ID value
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where ID is an atom ID and value is the per-atom numeric value that
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will be assigned to that atom. IDs can be listed in any order.
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are skipped. The first non-blank line is expected to contain a single
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integer number as the count *N* of per-atom lines to follow. *N* can
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be the total number of atoms in the system or less, indicating that data
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for a subset is read. The next N lines must consist of two numbers,
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the atom-ID of the atom for which a value is set followed by a floating
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point number with the value. The atom-IDs may be listed in any order.
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.. note::
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Every time a set of per-atom lines is read, the value for all
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atoms is first set to 0.0. Thus values for atoms whose ID does not
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appear in the set, will remain 0.0.
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Every time a set of per-atom lines is read, the value of the atomfile
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variable for **all** atoms is first initialized to 0.0. Thus values
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for atoms whose ID do not appear in the set in the file will remain
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at 0.0.
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Below is a small example for the atomfile variable file format:
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.. parsed-literal::
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# first set
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4
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# atom-ID value
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3 1
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4 -4
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1 0.5
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2 -0.5
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# second set
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2
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2 1.0
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4 -1.0
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----------
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