Mathematica script for direct rotation functions
Michael Skidmore
mskidmore at UCSD.EDU
Wed Mar 20 03:51:17 EST 1996
2 weeks ago I asked if anyone had a mathematica script of filter.math
edited to plot the results of a direct rotation function. Several people
wanted any results I came up with so here you go. Turns out to be pretty
simple if you understand Mathematica scripting language (which I don't). I
still haven't figured out how to get a simple calculation of the mean
plotted as a straight line through the graph. No one volunteered it
presumably because it's real simple. Okay I'll go RTFM if I can just
figure out which of the 100 of so books on Mathematica is going to cover
this.
direct_rotation.math
(* file xtalmr/filter.math *)
(* These are Mathematica instructions to make a plot of the *)
(* PCs of the refined structures as a function of rotation *)
(* function peak index *)
(* change line 20 to PlotRange->{{0, number +2 }, {0., max +0.02 }}, *)
(* if you want a 0-> max on the y axis *)
Off[General::spell1]
(* change the name of the file "filter.list" *)
(*===>*) data = ReadList["search.dat",
{Number,Number,Number,Number}];
column4= Transpose[data][[4]];
number=Dimensions[column4][[1]];
max=Max[column4];
ListPlot[column4,
AxesLabel->{"Solution Number","Linear Correlation Coefficient"},
Ticks->{Range[0, number , 50],Range[-0.04, max ,0.01]},
PlotLabel->"Direct Rotation Function",AxesOrigin->{0,-0.04},PlotJoined->True,
PlotRange->Automatic,
AxesStyle->{PostScript
["/Times-Roman findfont 13 scalefont setfont"]}];
Fool with this 'Range[-0.04, max ,0.01]' to print (or not) negative values
of the Linear Correlation Coefficient and be sure the x axis doesn't
overlay values making the peak numbers invisible. Range[0.0, max ,0.01]
and AxisOrigin->{0,0} will plot only the positive values.
Now, when I can figure out how to plot 3d graphs like DeLano & Brünger did
in their recent Acta Cryst paper (D51, 744) on this function I'll be
really happy.
--
Michael Skidmore (619) 534-1894
UCSD, Dept of Pathology mskidmore at ucsd.edu
9500 Gilman Drive, Dept 0612 <www-acs.ucsd.edu/~mskidmor/>
La Jolla CA 92093-0612
"Standard orbit, Mr. Sulu"
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