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output


output

Switches to the output level of discus. All Fourier output is written at this level. Several graphic formats are available.

Further help topics are:

commands

@       ! Execute a macro file (see main help)
=       ! assigns the value to a variable (see main help)
echo    ! Echo a string (see main help)
eval    ! Evaluates an expression for interactive check (see main help)
exit    ! Returns to the main discus level
form    ! Defines the output format to be used
help    ! Gives help for the output level (see main help)
input   ! reads an old data file
outfile ! sets name of output file
run     ! Starts writing of output
show    ! Shows the current settings
thre    ! Sets the thresholds used for bitmap output
valu    ! Sets the value that is written to file
system  ! Executes operating system command (see main help)
wait    ! Waits for user input (see main help)

format

form {"gnu" | "pgm" | "ppm" | "post" | "stan"}

Defines the output format that will be used. Valid parameters are: "gnu" Sets the type of the output file to gnuplot. The intensities are written in blocks of intensities along the abscissa, with an empty line separating each block. Each line of each block contains: index along abscissa, index along ordinate, intensity, third index. "pgm" Sets the type of the output to portable grey map. A bitmap of the intensity is written in portable grey map style. All values below the minimum threshold are set to this value, all values above the maximum threshold are set to this maximum value. "ppm" Sets the type of the output to portable any-map. A bitmap of the intensity is written in portable any-map style. The color scheme is read from file "color.map". All values below the minimum threshold are set to this value, all values above the maximum threshold are set to this maximum value. "post" Sets the type of the output to color postscript. A bitmap of the intensity is written in color postscript. The color scheme is read from file "color.map". All values below the minimum threshold are set to this value, all values above the maximum threshold are set to this maximum value. "stan" Sets the output to standard file format, which is used by KUPLOT. The output file contains two initial lines and then a block for each data line separated by an empty line. The first line contains the number of data points along the abszissa and the ordinate, the second line the minimum and maximum value of the indices in reciprocal space along the abscissa and ordinate respectively.

input

input

reads an old data file

outfile

outfile <filename>

Sets the name of the output file, to which the intensities are written.

run

run

Starts writing the output file. Without this command the output file is not written!

show

show

Shows the current settings

threshold

thresh { "high"|"low"|"sigma"|"zmin"|"zmax"} <value>

This command sets the threshold that is used when writing BITMAP output. All values less than the minimum threshold are set to zero, all values higher than the maximum threshold are set to the maximum threshold. The values in between are linearly scaled from zero to 255.

Depending on the first parameter, the second parameter is interpreted in five different ways:

"high"  : Sets maximum threshold for BITMAP in percent of the maximum
          diffuse intensity.
"low"   : Sets minimum threshold for BITMAP in percent of the maximum
          diffuse intensity.
"sigma" : Sets threshold for BITMAP to average diffuse intensity
          +- <value> times standard deviation of diffuse intensity.
"zmax"  : Sets maximum threshold for BITMAP
"zmin"  : Sets minimum threshold for BITMAP

value

valu { "int" | "amp" | "pha" [,"random"] | "real" | "imag" }
valu { "<int>" | "<amp>" | "<pha>" [,"random"] | "<real>" | "<imag>" }

Sets what value is written to the output file. The keyword given in < > corresponds to the value of the average structure factor <F> whereas the plain word stands for the resulting value of the Fourier transform which can be F or F-<F> depending on the selected modus. The command 'value int' will save the resulting intensity whereas 'value <int>' will give the intensity of the average structure. The allowed values are summed up in the following list:

"int" :   intensity I(hkl)
"amp" :   modulus of structure factor |F(hkl)|
"pha" :   phase angle in degrees
          If the optional second parameter is given as "random",
          the phases for integer HKL are written as calculated.
          All other phases are assigned a random number between
          -180 and +180 degrees.
"real":   real part of structure factor
"imag":   imaginary part of structure factor

The file name is not adapted automatically!


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