DIFRAC

DIFRAC saved answers

A system of saving the answers given to the questions asked by DIFRAC has been installed. This makes it possible to vastly speed up the use of DIFRAC if one has to rerun the program. Expert users might like to use this system to reduce the time necessary to run the question-and-answer session even in the case of a single run of DIFRAC.

In every run of DIFRAC during the question-and-answer session, answers to questions are written to a file <compid>.qan , where <compid> is the compound identification of the compound studied. On each line of this file is an integer code of 6 digits identifying the question, followed by up to 80 characters as typed in reply to the question. The table below gives the correspondence between the integer code and the question asked.

At the beginning of a run, DIFRAC looks to see if a file called <compid>.qan is present:

If <compid>.qan is present, the contents of this file are copied to a file <compid>.qao
If <compid>.qan is not present, DIFRAC looks to see if a file answer.sty is present. If answer.sty is present, its contents are copied to <compid>.qao . During the question-and-answer session, saved answers are retrieved from the newly created <compid>.qao file and displayed to the user with a message ** Saved answer - Return to accept. It is thus only necessary to type a "Return" to reply to the question with the saved answer.

For expert users wishing to create a-priori or edit existing <compid>.qan files, it is essential that the answers in this file appear in ascending order of their integer code. The integer code must occupy columns 1 to 6 of the file and the answer commences directly in column 7.

 000020  Give a title - max 66 characters:
 000040 Do you wish to display the contents of this file (Y,N)?
 000060 Do you wish to display the contents of this file (Y,N)? <compid>
 000080 Do you wish to display the contents of this file (Y,N)? <compid>
 010020  Do you have refined cell dimension data (Y,N)?
 010040  Enter a, b, c, alpha, beta, gamma in Angstroms and degrees:
 010060  Enter s.u.s in a, b, c, alpha, beta, gamma:
 010080  Enter cell volume and s.u. in cubic Angstroms:
 010100  How were these cell dimensions measured?  enter wavelength,
         temperature(k), 2theta-min, 2theta-max, number of reflections:
 010120  Cell dimension data OK (Y,N)?
 050020  Have you measured the density (Y/N)?
 050040  Enter density, s.u. and temperature(K) of measurement:
 050060  Density data OK (Y,N)?
 100020  Make a choice for the shape of the crystal:
 100040  Give sphere radius and s.u. in mm:
 100055  How many indexed faces does the crystal have?
 100060  Input one face per line: h,k,l,d, su(d).
         d and  su(d) in mm.  Finish with CTRL Z:
 100080  Crystal shape OK (Y,N)?
 150020  Enter Z, the number of formula units per cell:
 150040  Enter chemical formula
 150060  <chemical formula second line>
 150080  Do you have a chemical analysis (Y/N)?
 150100  Wt % and  su of element:
 150120  Do you have an observed value of the formula weight (Y/N)?
 150140  Enter observed formula weight and s.u.(Daltons):
 150160  Chemical formula data OK (Y,N)?
 200020  Enter the melting-point temperature of the compound in K:
 200040  Enter a description of the source of the chemical compound
         under study. If not known leave blank:
 200060  Enter the trivial name of the compound. If not known leave blank:
 200080  Enter the mineral name of the compound
 200100  Chemical compound data OK (Y,N)?
 250020  Enter the colour of the crystal:
 250040  Enter a description of the crystal quality and habit
 250060  Enter special details concerning the preparation or mounting of
         the crystal otherwise blank:
 250080  Crystal data OK (Y,N)?
 300020  Filter index xxx:
 300040  Diffractometer attenuator data OK (Y,N)?
 350020  Did you use a beta-filter(b) or a monochromator(m) (B,M)?
 350040  Have you a measured value of the monochromator polarization
         ratio (Y,N)?
 350060  Give polarization ratio and s.u.:
 350080  Give monochromator 2-theta angle in degrees:
 350100  Have you a measured value of the monochromator inhomogeneity
         half-width (Y,N)?
 350120  Give inhomogeneity half-width(mm):
 350140  Give beta-filter absorption edge wavelength(a):
 350160  Diffractometer monochromator data OK (Y,N)?
 400020  Have you a measured value of the counter dead time (Y,N)?
 400040  Give measured dead-time and s.u. in microsecs:
 400060  Counter dead time data OK (Y,N)?
 450020  Enter temperature (k) and pressure during intensity measurement:
 450040  Environmental conditions data OK (Y,N)?
 500020  Enter the number of your name in the list:
 500040  Enter your name as: family name(s) first name(s) or initials:
 500060  Enter your address (5 lines):
 500080  Enter your e-mail address:
 500100  Enter your telefax number:
 500120  Enter your telephone number:
 500140  Name address data OK (Y,N)?