FOURIER_MAP
FOURIER_MAP
This program is a general Fourier program which calculates
either a 3D Fourier, or a slant plane Fourier
through specified atoms, and writes the file MAPFILE which may be
visualised using CONTOUR or
MAPVIEW.
The required files are
name.INS and name.FCF. The latter
is a structure factor file containing h,k,l Fobs, sig(Fobs), A(real) and
B(imag) and is written by SHELXL using the option
LIST 3. The name.FCF file is
checked for the correct format, and an error message is issued if an incorrect
LIST instruction has been used to write this file.
The options available include:
- either difference, Fobs, Fcalc or F2 (Patterson) coefficients can be used for the Fourier summation.
- 3D Fourier or slant plane Fourier through the mean plane of a set of user selected atoms.
- limits of summation set by the user.
- projection axis set by user.
- reflections used can be selected on the basis of sin(theta)/lambda limits or F/Sig(F)
criteria.
- an output file for the
MarchingCubesELD software of Michal Husak may also
be written