Dear all,
thanks a lot for all the suggestions.
In the end I used mapmask, setting XYZLIM to the required number:
At first I tried fractional coordinates,
XYZLIM -2.0 3.0 -2.0 3.0 -2.0 3.0
These were interpreted as grid points and created a miniscule map. The output,
however, pointed out
INPUT MASK EXTENT
0 : 311 0 : 215 0 : 95
hence the next run I set
xyzlim 0 935 0 647 0 287
(311+1)*3 -1, etc, as counting starts at 0.
This created the desired map.
According to the FFT manual, it can fill up to the unit cell but not larger.
I had tried the program EXTENDS, but it says
!!!! Map array too small: input map size 29952 array size 200000
output map size 269568 array size 200000 !!!!
I am not sure I can increase the map array at run time or would need to
recompile the source. As mapmask worked, I did not spend time on finding out.
I am sure that making a PDB file to cover the desired volume would also work,
but I found mapmask most conveniet.
Thank you very much vor all the input,
Tim
On Monday, December 07, 2015 04:34:42 PM Tim Gruene wrote:
> Dear all,
>
> I would like to create a map from a PDB file that covers several unit cells.
> It is going to be read by a program that does not take symmetry operations
> into account.
>
> I took a look at sftools and mapman and combinations of both, but could not
> figure out how to do this. Could anyone tell me, please?
>
> Would ccp4 be the right format for such a map? I am not sure ccp4 map can
> only cover a three-dimensional torus.
>
> Thanks in advance,
> Tim
>
>
> --
> --
> Paul Scherrer Institut
> Dr. Tim Gruene
> - persoenlich -
> OFLC/102
> CH-5232 Villigen PSI
> phone: +41 (0)56 310 5297
>
> GPG Key ID = A46BEE1A
--
--
Paul Scherrer Institut
Dr. Tim Gruene
- persoenlich -
OFLC/102
CH-5232 Villigen PSI
phone: +41 (0)56 310 5297
GPG Key ID = A46BEE1A
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