Am 19.08.2013 23:55, schrieb Robert Hanson:
> What's your algorithm for that, Rolf?
>
The idea is to bring the largest boundbox plane to the front.
So first the x,y and z boundbox vector length is determined.
Then for each possible case the required rotations are done.
Since I developed the algorithm more than five years ago there might be
more elegant ways now available in Jmolscript to achieve the same result.
The script below shows what is done in the Jena3D viewer. Since there is
a slow 180 degree rotation after loading, the implementation takes this
into account. The same is also done for image creation, but with zero
delays.
Water is excluded and for NMR structures only the first model is used
for the boundbox. Biological units are placed in separate models in PDB
biological unit files. In this case all models are used for the boundbox.
----------------------------------
move 180 0 0 0 0 0 0 0 3;
# ### Determine boundbox vector ###
if (experimental_method = "NMR");
if (filename_type = "biological");
boundbox_selection_expression = "NOT WATER";
else;
boundbox_selection_expression = "NOT WATER AND */1";
end if;
else;
boundbox_selection_expression = "NOT WATER";
end if;
boundbox (@{boundbox_selection_expression});
bound_box = getProperty("boundboxInfo", "vector");
vector_x = bound_box.x;
vector_y = bound_box.y;
vector_z = bound_box.z;
# ### Orientation ###
# case 1
if ((vector_x > vector_z) AND (vector_z > vector_y));
move 90 0 0 0 0 0 0 0 0.2;
move 0 0 90 0 0 0 0 0 0.2;
end if;
# case 2
if ((vector_x > vector_y) AND (vector_y > vector_z));
move 0 0 90 0 0 0 0 0 0.2;
end if;
# case 3
if ((vector_y > vector_x) AND (vector_x > vector_z));
# don't do anything
end if;
# case 4
if ((vector_y > vector_z) AND (vector_z > vector_x));
move 0 90 0 0 0 0 0 0 0.2;
end if;
# case 5
if ((vector_z > vector_y) AND (vector_y > vector_x));
move 90 0 0 0 0 0 0 0 0.2;
move 0 90 0 0 0 0 0 0 0.2;
end if;
# case 6
if ((vector_z > vector_x) AND (vector_x > vector_y));
move 90 0 0 0 0 0 0 0 0.2;
end if;
# case 7
if ((vector_x = vector_y) AND (vector_y > vector_z));
# don't do anything
end if;
# case 8
if ((vector_z > vector_x) AND (vector_x = vector_y));
move 90 0 0 0 0 0 0 0 0.2;
end if;
# case 9
if ((vector_x = vector_z) AND (vector_z > vector_y));
move 90 0 0 0 0 0 0 0 0.2;
end if;
# case 10
if ((vector_y > vector_x) AND (vector_x = vector_z));
# don't do anything
end if;
# case 11
if ((vector_x > vector_y) AND (vector_y = vector_z));
move 0 0 90 0 0 0 0 0 0.2;
end if;
#
# case 12
if ((vector_x < vector_y) AND (vector_y = vector_z));
move 90 0 0 0 0 0 0 0 0.2;
end if;
# case 13
if ((vector_x = vector_z) AND (vector_z < vector_y));
# don't do anything
end if;
# case 14
if ((vector_x = vector_y) AND (vector_y < vector_z));
move 90 0 0 0 0 0 0 0 0.2;
end if;
# case 15
if ((vector_x = vector_y) AND (vector_y = vector_z));
# don't do anything
end if;
#
# ### Zoom ###
zoomto 0.2 (@{boundbox_selection_expression}) 0;
echo "View is ready now."; echo "All Atoms are selected."; set echo
waitmessage off; frame all; select all;
------------------------------------------
Regards,
Rolf
--
Rolf Huehne
Postdoc
Leibniz Institute for Age Research - Fritz Lipmann Institute (FLI)
Beutenbergstrasse 11
07745 Jena, Germany
Phone: +49 3641 65 6205
Fax: +49 3641 65 6210
E-Mail: rhue...@fli-leibniz.de
Website: http://www.fli-leibniz.de
Scientific Director: Prof. Dr. K. Lenhard Rudolph
Head of Administration: Dr. Daniele Barthel
Chairman of Board of Trustees: Dennys Klein
VAT No: DE 153 925 464
Register of Associations: No. 296, Amtsgericht Jena
Tax Number: 162/141/08228
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