Binary data formats and map formats used by SOLVE
These files can all be viewed with VIEW and can be exported with EXPORT. ASCII files can be imported with IMPORT (see Importing and Exporting for more information on this
The DORGBN-style files used in this package are binary files with data sorted by hkl. Format of the binary (FORTRAN unformatted) data file:
record 1 INTEGER*4 NCOL - the number of columns of data in the file.
record 2 (LOGICAL*1) TITLE(80) - An overall title
records 3... NCOL more titles, one for each column of data.
record 4 Data records - IH,IK,IL,RES,(F(I),I=1,NCOL)
1. IH,IK,IL - INTEGER*4 The indices of the reflection.
2. RES - The d-spacing in Angstroms.
3. F(I) - Data. These can be structure factors, sigmas, phase information stored as phase, figure-of-merit, etc. When data are missing for one or more columns the value -1.0 is stored in the appropriate columns.
MADFBARFILE xx.scl Output file with (Fbar,sigma,DelAno,sigma)
for each wavelength will be xx.scl
(DEFAULT="mad_fbar.scl")
MADFPFMFILE yy.scl Output file with (F+,sigma,F-,sigma) for each
wavelength will be yy.scl
(DEFAULT="mad_fpfm.scl")
madfbarfile xx.scl dorgbn file with (Fbar,sig,Delano,Sig)
for each wavelength will be xx.scl
[Default="mad_fbar.scl"]
madfpfmfile xx.scl dorgbn file with (F+,sig,F-,Sig)
for each wavelength will be xx.scl
[Default="mad_fpfm.scl"]
madmrgfile xxx.out SIRAS-like MAD dataset .See MADMRG documentation.
[default="madmrg.out"].
The file has 8 columns of data:
1 madmrg est of Fp-zero ("Fnative")
2 madmrg sig of fp-zero ("sig of Fnative")
3 madmrg: MOCK FDER ("Fderiv"; equal to Fp-zero + del iso)
4 madmrg sig of del iso ("Sig of Fderiv")
5 madmrg est of del ano ("Delano")
6 madmrg sig of del ano ("Sig of Delano")
7 madmrg weighted est of del iso for Patterson
8 madmrg weighted est of del ano for Patterson
madbstfile yyy.out coefficients for a Bayesian Patterson to yyy.out
[default="madbst.out"] See MADBST documentation.
The file has the following columns of data:
1 madmrg est of Fp-zero ("Fnative")
2 madmrg sig of fp-zero ("sig of Fnative")
3 madmrg: MOCK FDER ("Fderiv"; equal to Fp-zero + del iso)
4 madmrg sig of del iso ("Sig of Fderiv")
5 madmrg est of del ano ("Delano")
6 madmrg sig of del ano ("Sig of Delano")
7 madmrg weighted est of del iso for Patterson
8 madmrg weighted est of del ano for Patterson
9-- <Fa cos theta> = Fh component along Fo weighted by figure of merit
10 -- <Fa sin theta> = weighted Fh component perpendicular to Fo
11 -- <Fa> = best estimate of Fa
12 -- sigma of <Fa>
13 -- sqrt(<Fa**2>) = sqrt of best estimate of Fa**2
14 -- sigma of sqrt(<Fa**2>)
SOLVEDATAFILE xxx Output datafile with MADMRG output and MADBST
output combined together, suitable for use
with routine SOLVE, will be xxx. (DEFAULT file name =
"solve.data") The datafile has the following
columns of data:
1 Fnative (from MADMRG)
2 Sigma of Fnative (from MADMRG)
3 Fderiv (from MADMRG)
4 Sigma of Fderiv (from MADMRG)
5 DelAno (from MADMRG)
6 Sigma of DelAno (from MADMRG)
7 <Fh cos(theta)> (from MADBST)
8 <Fh sin(theta)> (from MADBST)
Map formats for SOLVE
The format of all maps in SOLVE is a simple binary file with the z-axis varying most rapidly and the x-axis the most slowly. They are all written with something like:
do 100 iz=izs,ize
do 100 iy=iys,iye
write(2)(rho(ix,iy,iz),ix=ixs,ixe)
100 continue
You can convert from this format of maps to NEWEZD maps (that can be read into O or mapman using FFTtoEZD (see the section on FFTtoEZD in Importing and Exporting.)