Hi,
You just need to add the 'xprec' (x-precision) keyword to your 'hist'
command (or to a subsequent DataFile command), e.g.:
dihedral d21 .37 .33 .25 .22
hist d21 min -180.5 max 180.5 step 1 out d21.hist xprec 8.3
That said, cpptraj should not be truncating output precision like
that. I'll open up a GitHub issue to take a look at it. Thanks for the
report.
-Dan
On Tue, Feb 5, 2019 at 6:23 AM Pablo Palomino <paofem35.gmail.com> wrote:
>
> Dear Amber users,
>
> I am using the cpptraj command "hist" to create a histogram of the angles
> of a dihedral. I would like to have a step of 1ยบ and the histogram to be
> centered, i.e. for the bin with x value 15 to contain all values between
> 14.5 and 15.5. So far, I use the script:
>
>
> *parm ../../prep.prmtoptrajin ../out.dcd*
>
> *dihedral d21 @37 @33 @25 @22 out dihe-disthist d21 min -180.5 max 180.5
> step 1 out d21.hist*
>
> *precision d21.hist 12 7*
>
> then I could add 0.5 to the x column when I plot in order to get a centered
> histogram. The problem is that in the output file, the column of x values
> does not have decimal points. The command "precision" does not help since
> it only affects the y values. The output I get is:
>
>
> #d21 Hist_00005
> -180 0.0000000
> -180 0.0000000
> -178 0.0000000
> -178 0.0000000
> -176 0.0000000
> -176 0.0000000
> ............... etc
>
> Using that same script but a fractional step (for instance 0.5) give me
> decimals on the x columm:
>
> #d21 Hist_00005
> -180.5000000 0.0000000
> -180.0000000 0.0000000
> -179.5000000 0.0000000
> -179.0000000 0.0000000
> -178.5000000 0.0000000
> -178.0000000 0.0000000
> ...................... etc
>
> So I would like to ask if there is any way of increasing the number of
> decimal points of the x column using an integer step (with fractional min
> and max) or alternatively a way of centering the value of the bins. The
> desired output is like this:
>
> #d21 Hist_00005
> -180.5000000 0.0000000
> -179.5000000 0.0000000
> -178.5000000 0.0000000
> ...................... etc
>
> where the bin with x=-179.5 contain all values between -179.5 and -178.5.
> Alternatively, an output like this one:
>
> #d21 Hist_00005
> -180 0.0000000
> -179 0.0000000
> -178 0.0000000
> -177 0.0000000
> ............... etc
>
> Would also work, provided that the bin with x=-178 contains all values
> between -179.5 and -178.5.
>
> Could somebody help me?
> Thanks a lot,
> Best,
> Pablo.
>
> PS: I am aware that this could be done with a bit of post processing, but I
> would like to avoid that if possible.
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Received on Tue Feb 05 2019 - 06:30:02 PST
