HKL_T

Define the type of hkl data


HKL_T  n                          


N

Format

Comments

0

Shelx (3i4,2f8.2)  type: HKLF 4: h,k,l,F2,σ(F2)

CELL and WAVE should be given

1

Read h,k,l, Intensity and Sigma in free format

CELL and WAVE should be given

2

Data from COLL5 (2 lines per reflection) (D23): *.fsq

Format of the reflections file =>  (i6,3f7.3,2f10.2,3f8.2)


For reading the items: Numor, h k l Int Sigma gamma nu phi

hkl are reals

CELL and WAVE should be given

3

FullProf codename.int file

1st Line: comment

2sd Line: contents the format of the hkl lines

3rd Line: value of the wavelength

Rest lines:

h,k,l, Intensity, σ(I), code, 2θ, ω, ψ, ϕ

4

Data from COLL5 (1 line per reflection) *.col

Format of the reflections file =>  (i6,3i4,2f10.2,4f8.2)


For reading the items: Numor, h k l Int Sigma theta omega chi phi

hkl are integers

5

Data from COLL5 (1 line per reflection) *.col

Format of the reflections file =>  (i6,3f6.2,f8.0,f4.0,4f8.2)


For reading the items: Numor, h k l Int Sigma theta omega chi phi

hkl are reals

6

Data from COLL5 (1 line per reflection) *.col

Format of the reflections file =>  (i4,3f6.2,2f10.2,4f8.2)


For reading the items: Numor, h k l Int Sigma theta omega chi phi

hkl are reals

The only difference between 6 and 4 is in the format i4,3f6.2 for the former to read the Numor and indices. (From 6T2)

7

Data from SXD (RAL-ISIS)


Test of FullProf with data from SXD

# The first line above is considered as a title

# Lines starting with # or ! are coments

! This is also a comment

!

! The program looks for a format item of the form given ! below. It must start by "(" and finish with ")". It is ! a typical format descriptor in fortran. It is expected ! to read the items described below as titles of the

! colums

(3i4,2f9.2,i4,4f10.4)

0 0 0

# Information about the experiment

#   bla,bla,....

#

#h k l Fsq  s(Fsq) Cod  Lambda  2theta  Absorp   Tbar

1 5 0 533.01 13.53  1  2.8300  151.32  1.002    0.075

to be read by FullProf














FullProf Suite 2010