[CCP14 Home: (Frames | No Frames)]
CCP14 Mirrors: [UK] | [CA] | [US] | [AU]

(This Webpage Page in No Frames Mode)


Methods, Problems and Solutions

Available Software for performing Spacegroup and Structure Transformation

The CCP14 Homepage is at http://www.ccp14.ac.uk

[Back to Problems and Solutions]

Known Software:

Additions, Corrections Welcome

NOTE: It is a good idea to independently cross validate spacegroup and structure transformation and look for any inconsistancies.

NOTE 2: Some of these programs may require dummy atoms to be inserted if you are just transforming a cell or HKL data. It is possible of course to recalculate HKLs with the new cell with a variety of software.

Cryscon for Windows (shareware)

Powder Cell for Windows (Freeware, present version, 2.1 Beta)

WinGX Single crystal suite has a transformation option.

Date: 30 Nov 99 14:03:17 MET
From: Andrew Wills [willsas@netscape.net]
To: RIETVELD_L Distribution List [rietveld_l@ill.fr]
Subject: Re: [Non standard space group settings.]

Hi all,

Just to continue the old thread of transposing cells- the conversion of atom
positions and symmetry elements is well explained in the section of the
International Tables by Arnold. Given the P and Q augmented matrices, is there
a simple matrix equation for converting the lattice parameters (including
angles)? I know that I could convert them via a cartesian referece, but I
thought that there might be something more elegant.


[Back to Problems and Solutions]

[CCP14 Home: (Frames | No Frames)]
CCP14 Mirrors: [UK] | [CA] | [US] | [AU]

(This Webpage Page in No Frames Mode)

If you have any queries or comments, please feel free to contact the CCP14