coeff¹ specifies Fourier coefficient

adhoc¹ call ad hoc routine to enter coefficients and phases

phase² source of phases

kdbscale, Δ B, Matthews k, DB and anomalous weight

scale scale for coefficient

weight specify centroid weighting (from MIR phase refinement)

limhkl reflection index limits

limstl sinθ/λ limits

limd Bragg spacing limits

limco coefficient magnitude limits

limf magnitude limits

1 One and only one of these lines must be entered. If a particular limit line does not appear, the corresponding limits are not set.

2 Two phase sources must be specified if the product coefficient is being used; one phase source for each dataset involved.

BFOURR reflection listing signal no listing

list n list every nth reflection 1

coeff 1 code to specify Fourier coefficient

bijvoet isomorph combined product

2 dataset 1 name (12 characters)

3 dataset 2 name (12 characters)

Used for difference, product or combined coefficients

adhoc 1 options for ad hoc routine to read non-standard bdf

1 difference Fourier

2 - difference Fourier

3 Fourier

4 centroid weighted Fourier

5 bdf with F, CENTRD, PHCNT, PHPROB

2 centroid most probable phases, numeric field, 1-2 inclusive

3 dataset number for set 1, numeric field, 1-5 inclusive

4 dataset number for set 2, numeric field, 1-5 inclusive

5 scale for dataset 1 1

6 scale for dataset 2 1

phase 1 character string to specify phase

centroid MIR centroid (best)

prob MIR most probable

fc calculated structure factors

direct direct methods

structure structure factor α

density inversion of Fourier map

2 dataset ID of phase source if fc, direct or structure is specified in field 1

kdb 1 dataset ID

2 scale factor K

3 ΔB value

4 Matthews ratio¹

5 Matthews B¹ 0

6 anomolous weight¹

1 Used for combined coefficients only.

scale 1 coefficient scale

weight 1 weighting code unit

centroid apply centroid weighting

limhkl 1-2 h min and max

3-4 k min and max

5-6 l min and max

limstl 1 sinθ/λ min

2 sinθ/λ max

limd 1 min Bragg spacing

2 max Bragg spacing

limco 1 min coefficient

2 max coefficient

3 min K

4 max K

Only output reflections if min.coeff. <= coefficient <= max.coeff.

Only output reflections if min.K*σ(coeff) <= coefficient <= max.K*σ(coeff), where

σ(coeff) is computed from the σF's.

limf 1 min

2 max

3 K

Output only reflections where min. <= <= max. For Bijvoet difference functions, a reflection is rejected if either (+) or(-) lies outside the specified range. Output only reflections where >= K σ