在ins文件中有时会出现LIST指令，有什么意义?LIST m mult Write reflection lists to the .fcf file. Only one LIST instruction is allowed. m=0: No action. m=1: List h,k,l, Fo, Fc and phase (in degrees) in X-PLOR format. Only unique reflections after removing systematic absences, scaling , applying dispersion and extinction or SWAT corrections (if any), and merging equivalents including Friedel opposites are included. If Fo2 was negative, Fo is set to zero. Reflections suppressed by OMIT or SHEL or reserved for R(free) are not included. m=2: List h,k,l, Fo, σ(Fo) and phase angle in degrees in Fortran FORMAT(3I4,2F8.2,I4) for the reflection list as defined for m=1. m=3: List h,k,l, Fo, σ(Fo), A(real) and B(imag) in Fortran FORMAT(3I4,4F8.2), the reflections being processed exactly as for m=2. m=4: List h,k,l, Fc2, Fo2, σ(Fo2) and a one-character status flag. Fo2 are scaled to Fc2 and possibly corrected for extinction, but no corrections have been made for dispersion and no further merging has been performed. Fortran FORMAT(3I4,2F12.2,F10.2,1X,A1) is employed. The status flag is 'o' (observed), 'x' , or ' m=5: Write h,k,l, Fo, Fc, and f (phase angle in degrees) in FORMAT(3I4,2F10.2,F7.2) for the reflection list as defined for m=1. Like the m=1 option, this is intended for input to some standard macromolecular FFT programs ( such as W. Furey's PHASES program), thereby providing a possible route to a graphical display of the electron density. m=6: Write h,k,l, Fo2, σ(Fo2), Fc and φ(phase angle in degrees) for the reflection list as defined for m=1. This is the format required for input to shelXle or Coot. m=7: List h,k,l, Fo2, σ(Fo2) followed on the same line by F c2 for each twin component (-1 if a twin component makes no contribution to the reflection). m=8: List h,k,l, Fo2, σ(Fo2), Fc2, φ(phase angle in degrees), d-spacing in Å and 1/√w where w is the weight derived from the weighting scheme (WGHT) and used in the refinement. For weak reflections 1/√w should be only a little larger than σ (Fo2). This list is on an absolute scale and is detwinned, merged (according to the point group of the crystal) and sorted, but without eliminating the anomalous contributions (except in the calculation of φ, so the corresponding electron density is real. For m=4 only, mult is a constant multiplicative factor applied to all the quantities output (except the reflection indices!), and may be used if there are scaling problems. For other m options mult is ignored. For m=2,3 or 4 only, a blank line is output at the end of the file as a terminator. The reflection list is written to the file name.fcf, which is in CIF format for m=3,4,6 or 8. m=4 was the standard archive format for small-molecule structures, and m = 6 for macro-molecules. However now that all the IUCr journals and many others accept the new CIF format that contains embedded .res and .hkl files, the .cif file should be preferred for archiving the structure. This has the dvantage that the refinement can be repeated exactly (after extracting the files with SHREDCIF) and that it can be used with all HKLF data formats. And there are no problems with reflections flagged for use in the free R-factor.查看更多
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