Dear Edward, mapmask works greatly! Thanks, also to Tassos who pointed it out in a private post. I added my PDB file to mapmask and used the 'border 5' command in mapmask.
Best, Tim On 02/01/2014 08:37 PM, Edward A. Berry wrote: > You can use extend (now mapmask) to extend a map containing at least the > ASU to arbitrary dimensions > #-------------------------------- > fft \ > hklin in5s.mtz \ > mapout temp.map \ > <<EOF-fft > TITLE fft map > RESO $LORES $HIRES > LABIN F1=FP F2=FC PHI=PHIC > SCALE F1 2.0 0.0 > SCALE F2 1.0 0.0 > FILLIN > #fftspacegroup 1 > GRID 280 340 456 > EOF-fft > #-------------------------------- > #2.MAPMASK > mapmask MAPIN temp.map MAPOUT in51.map << END-extend > xyzlim 0 281 0 341 0 114 > END-extend > #-------------------------------- > eab > > Tim Gruene wrote: >> Dear all, >> >> does anyone now of an alternative to fft? I would like to create a map >> that I can read into mapman to sum the density sphere-wise around a set >> of atoms. Some of them sit on special positions at the edge of the unit >> cell and if I understand the man-page of fft correctly, it cannot extent >> the map beyond the unit cell: >> >> "It is essential that <xmin> greater or equal to 0, and <xmax> is less >> than NX and so on." >> >> Best wishes, >> Tim >> >> > -- Dr Tim Gruene Institut fuer anorganische Chemie Tammannstr. 4 D-37077 Goettingen GPG Key ID = A46BEE1A
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