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The
setup()
function must be called before any other functions.
Once called, the setup()
function cannot be called again. If the
setup()
function fails you have no choice but to quit and
start a new run.
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Function
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Summary
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Return
Values
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setup()
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Initialize
the yammp
module
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(
#a, #b, #c, #d, #e )
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Keyword
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Argument
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Type
or Values
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Interpretation
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Initial
Value
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descriptor
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#1
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String
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name
of an existing binary descriptor
file
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#0
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archive
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#1
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String
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name
of an existing binary archive file, for
input
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#0
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record
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#2
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Integer
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which
record number of the input archive to be
used, 0 = last record
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0
or 1
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outarchive
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#2
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String
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name
of output archive file
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#_
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contratarget
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#2
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String
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name
of a file containing a compiled CONTRA
scoring function
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#_
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The
descriptor
and archive
arguments must always be specified. If the
outarchive
argument is not specified, the output archive will
be appended to the input archive. If in addition
the record
argument is not specified, a value of 0, i.e, the
last record is assumed. If the
outarchive
argument is specified but
record
is not, the assumed value of
record
is 1. setup()
fails if input files are of the wrong format or
cannot be read or if output files cannot be
created.
Notes:
#_ : a null or blank string
#0 : none or no value
#1 : this argument must always be specified
#2 : this argument is optional
#a : Start time
#b : Restart interval for the Conjugate Gradient
methods
#c : Lowest energy delta for the Minimizers
#d : Highest energy delta for the Minimizers
#e : Maximum CONTRA interval
Once
you have called the setup()
function, you can call the Modify and Run functions
any number of times and usually without restriction
on the order.
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