REFLECTION

Purpose

For representing general crystal diffraction reflection information

Synopsis

A reflection is comprised of the miller indices, the experimental structure factors and associated σ value, the experimental intensity and associated σ values, and predicted structure factors and intensities.

Default input data order

REFLECTION_INPUT_DATA_ORDER    [ indices= ]

Listing of keywords

add_f_calc= CPX

Read in a complex number which will be added to the stored calculated structure factor

  • Note that the calculated structure factor is a complex entity

  • The predicted structure factor is a real entity, representing the magnitude of the strcuture factor, include experimental corrections

  • Refer to f_calc=

add_f_exp= REAL

Read in a number which will be added to the stored experimental structure factor

add_f_pred= REAL

Read in a number which will be added to the stored experimental structure factor

  • The predicted structure factor is a real entity, representing the magnitude of the structure factor, include experimental corrections

  • Refer to f_pred=

add_f_sigma= REAL

Read in a number which will be added to the stored σ value for the experimental structure factor

add_i_exp= REAL

Read in a number which will be added to the stored experimental intensity

add_i_pred= REAL

Read in a number which will be added to the stored predicted intensity

add_i_sigma= REAL

Read in a number which will be added to the stored σ value for the experimental intensity

f_calc= CPX

Read in a complex number representing the calculated structure factor

  • This is not usually inputted, but will be calculated by a calling module

f_exp= REAL

Read in a number which is the "measured" experimental structure factor

f_pred= REAL

Read in a number which is the predicted experimental structure factor

  • This is not usually inputted, but will be calculated by a calling module

f_sigma= REAL

Read in a number which is the "measured" experimental σ value for the structure factor

h= INT

Read in the h Miller index

indices= INTVEC(3)

Read in a triple of indices representing the miller indices h, k, l

i_exp= REAL

Read in a number which is the "measured" experimental intensity

i_pred= REAL

Read in a number which is the predicted intensity

i_sigma= REAL

Read in a number which is the "measured" σ value for the experimental intensity

k= INT

Read in the k Miller index

l= INT

Read in the l Miller index