Hi,
The ‘xmin’ keyword setting what the minimum X value should be should be
able to accomplish this.
-Dan
On Mon, Feb 11, 2019 at 8:10 AM Pablo Palomino <paofem35.gmail.com> wrote:
> Thanks a lot for your reply Dan, I have tried xprec and it works nicely.
>
> Following my previous email, I would like to ask if there is any way to add
> a fixed quantity to all the x values of the histogram which is being output
> to the file d21.hist.
>
> Thanks again,
> Best,
> Pablo.
>
> On Tue, 5 Feb 2019 at 13:23, 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 1º 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 Wed Feb 13 2019 - 06:00:10 PST
