Simulated Annealing + Direct Methods Directives

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The directives in Simulated Annealing + Direct Methods (SA+DM)

       Usually you don't need to read this paragraph unless you are interested to run SA+DM procedure without interaction  with graphic interface. In this case use the command '%sdirect' in the input file (*.exp) to run S+DM procedure.  EXPO will use the default values. An example of input file with command %sdirect is given:

%Window
%Structure paracetamol
%Initialize
%Job paracetamol
%Data
Cell  7.100  9.380  11.708  90.0  97.42  90.0
SpaceGroup p 21/n
Content    c 32  o 8 n 4 h 36
Pattern   paracetamol.pow
filetype xy
Wavelength 1.54056
%extraction
%normal
%invar
%phase
%four
%sdirect
extmod paracetamol.mol
%continue

Directives in SA+DM command

The following directives must be added after the command '%sdirect' in the input file to activate some specific features of the SA+DM procedure.

Abbreviations for directives name at least 4 characters are permissible.

extmod
To specify the name of the imported external structural model

fmap
To specify the name of the Fourier map. If 'fmap' is not included in the input file, the peaks of Fourier map obtained at the end of Direct Methods procedure will be used.

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