2.18 *******************
* IMPORT WRITE-UP *
*******************
IMPORT is a program which allows the user to enter the PHASES
package with externally derived phase information. It is generally
used when one wants to bypass the PHASIT program, i.e. phases and
Hendrickson-Lattman coefficients are computed via some external
program, and one wants to use this phase information within the PHASES
package, often for solvent flattening or phase combination with a
partial structure. The program is interactive and prompts for the
names of input and output files. It then reads the externally prepared
reflection file, converts the indices, phase and Hendrickson-Lattman
coefficients to correspond to the reflection in the "standard" PHASES
asymmetric unit, identifies reflections with restricted phases, and
writes the information in a PHASIT style file. This output file can be
used within the package wherever a PHASIT file could be used, i.e. in
FSFOUR, MISSNG, BNDRY, MRGDF, MRGBDF, RD31 etc.
***** FILES *****
The input file should be an ASCII (formatted) file with each record
containing the following data:
H, K, L, FOBS, FOM, PHI, A, B, C, D
where
H,K,L = Miller indices
FOBS = Native structure factor amplitude
FOM = Figure of merit
PHI = Best (centroid) phase, in degrees
A,B,C,D = Hendrickson-Lattman coefficients for phase probability
distribution
The file is read in free format, i.e. items must be separated by at
least one blank space or comma. The indices are read as Fortran
INTEGERS whereas all other data are read as REALS.
The output PHASIT style binary file contains records with
H, K, L, FMFO, FO, PHIBEST, IPRAB, IPRCD, MK, FM
where
H,K,L = Miller indices
FMFO = Figure of merit weighted structure factor amplitude
(either FOM * FP or FOM * F+)
FO = Observed structure factor amplitude (either FP or F+)
PHIBEST = Best (centroid) phase, in degrees.
IPRAB Hendrickson-Lattman coefficients A,B,C,D for the phase
= probability distribution used, packed two per word as
IPRCD (IFIX(A*100)+16384)*32768 + IFIX(B*100)+16384 and
(IFIX(C*100)+16384)*32768 + IFIX(D*100)+16384
MK = Restricted phase indicator. For general reflections
MK=1, for centric reflections MK > 1 and one of the
allowed phase values is (MK-1)*15 degrees (the other
possibility is 180 degrees away).
FOM = Figure of merit associated with PHIBEST and used for
weighting.
See the PHASIT write-up for more information