Dirax Commands

You may also visit the explanation of internal commands: aliases, flowcontrol etc. Alphabetical

By Function

Input files: example read readappend ri rifile
Select Reflections: kill killh killn lch lchh lchi lchmin lchn
Calculations: dmax indexfit go go2 levelfit maxcell maxtrio seed sigma streak
Solutions: acl angletest anglezero autowarning autonowarning axistest axiszero voltest
Screen Output: cell hklc list lo loe loh lon longacl margin shortacl
Output files: cad4file ccd ccdsig denzofile fastfile streakfile wmat write
Comparing Solutions: compare compareangle compareaxis comparefactor correlate correlateratio twin
Saving solutions: remove restore save store
Incommensurate: qvector qvorder qvtest sethklm unsethklm
Expert user: debug finalcell l.s. reind
Miscellaneous: author cd conditions correct default exit help output reference setdefault show version

GETTING STARTED For a minimal run:

	! comment, do not type
dirax [file_name]	! file_name is either given here OR after READ
read [file_name]	! read data from specified free file
go	! do calculations with default parameters
cell	! show cell parameters
lo	! show reflections
end	! exit dirax

acl

Select Acceptance Level
Syntax:

acl
calculate and show all cells for current parameters
acl n
select solution for ACL value n
acl auto
select solution that fits most reflections. See autowarning and autonowarning.

Note acl auto may be not the solution you are looking for, see Example 5.
Solutions with a questionmark contain a warning (see margin).
Related commands: angletest, axistest, voltest,

Syntax: angletest r
Default: angletest -1.0
If set to a positive value, the list of solutions given by the acl command is restricted to cell parameters with at least 2 angles close to 90°. The tolerance is given by r. To disable the test, specify a negative value.

anglezero

Syntax: anglezero r
Default: anglezero 0.1
Tolerance for angles (in degrees) to present cell as triclinic, or as monoclinic, orthorhombic, tetragonal, cubic or hexagonal. Is used in combination with axiszero.

author

Show names and adresses of authors.

autowarning

Some solutions in the acl list contain a warning. These solutions have a question mark in the output (see margin). If autowarning is set, the warning is ignored in the selection of the best solution (so the solution that fits most reflections will be selected). See acl and autonowarning.

autonowarning

Some solutions in the acl list contain a warning. These solutions have a question mark in the output (see margin). If autonowarning is set, reflections with a warning are not selected in the automatic solution. See acl and autowarning.

axistest

Syntax: axistest r
Default: axistest -1.0
If set to a positive value, the list of solutions given by the acl command is restricted to cell parameters with all the axes at least r Å. To disable the test, specify a negative value.

axiszero

Syntax: axiszero r
Deafault: axiszero 0.05
Tolerance for axes (in Å) to present cell as triclinic, or as monoclinic, orthorhombic, tetragonal, cubic or hexagonal. Is used in combination with anglezero.

cad4file

Create dirax_Xcode.cat file to transfer dirax results to CAD4 later.
dirax_Xcode.cat is created in the current (possibly not intended!) directory (but see cd). In the file name dirax_Xcode.cat the 'crystal code' Xcode is the same as in the input file Xcode.drx used by dirax.

ccd

Syntax: ccd name
Create name.rmat file to save dirax results.
The default for name is the same as the drx file used for input. If sigma has been called for the current lattice, the standard deviations are also written to the file. If you specify # in name, # will be translated into the current drx filename.

ccdsig

Syntax: ccdsig name
Create name.rmat file to save dirax results.
The default for name is the same as the drx file used for input. Also creates a file name.sigma containing the sigma's of the cell parameters.

ccdtwin

A series of commands (defined in dirax.init). The commands are:

restore A
restores saved solution A
ccd #a
create rmat file
restore B
restores saved solution B
ccd #b
create rmat file

cd

Specifies cad4 number. Syntax: cd n
Default: cd?
The cad4file writes a resulting file in the current directory. If you have specified n, the file will be written in the directory can$data:.

cell

Show cell parameters.
Primitive Bravais cell within tolerances given by anglezero and axiszero

compare

If the cell volumes are equal but the cells are not congruent, or if the larger cell volume is a multiple of the smaller, they are made congruent by a linear transformation.

Syntax: compare N1/C1 N2/C2
N1,N2: acl number or * for latest selected acl
C1,C2: character indicating previous saved solution
Examples

compare 17 8
acl solutions 17 and 8
compare a b
saved solutions a and b
compare 17 a
acl solution 17 with saved solution a
compare all
all pairs of acl numbers
compare save
all saved solutions
compare 17 all
acl solution 17 with all acl numbers
compare 17 save
acl solution 17 with all saved solutions
compare a all
saved solution a with all acl numbers
compare a save
saved solution a with all saved solutions

See also save, compareangle and compareaxis. The output is rather self-explanatory:
If necessary A and B are swapped and made congruent first, by transforming the cell B to B'. The transformation is expressed by relations between (a',b',c') and (a,b,c).
The rotation axis connecting A and B' is given as components in XYZ, as HKL (reciprocal space, a*b*c*) and as uvw (direct space, abc), the rotation angle in degrees. The