1. In O, type "write_form .gs_real omatrix.dat". O will repond with "Heap> Format:". Hit a blank carriage return.
2. Run "o2mol < omatrix.dat > o2mol.out". This creates a file called o2mol.out which contains the coordinate translation.
Example o2mol.out:
For MolScript:
transform atom * by centre position in molecule _____
by rotation 0.325108 -0.553707 -0.766625
0.818604 -0.241113 0.521298
-0.473490 -0.797040 0.374879 ;
OR
transform atom * by centre position in molecule _____
by rotation z 30.71
by rotation x -67.98
by rotation z 55.78 ;
For coordinate transforms in o:
.LSQ_RT_GS 12 (x,3f12.6)
0.325108 0.818604 -0.473490
-0.553707 -0.241113 -0.797040
-0.766625 0.521298 0.374879
66.435616 -65.720299 10.025201
Example input file for molscript. This file would read in three different PDB files, translating them about the center of the first file (mol1):
!noframe
!background black;
window 200.;
set depthcue 0.5,
colourdepthcue 0.0;
set linewidth 0.2;
set stickradius 0.3,
sticktaper 0.3;
set labelsize 15.0;
read mol1 "heavy.pdb";
read mol2 "light1.pdb";
read mol3 "light2.pdb";
transform atom * by centre position in molecule mol1
by rotation z 30.71
by rotation x -67.98
by rotation z 55.78 ;
set planecolour rgb 1.0 0.9 0.0, atomradius atom CA 8., coilradius .4;
turn from A4 to A844;
set planecolour rgb 0.95 0.1 0.0;
turn from B19 to B163;
set planecolour rgb 0.25 0.55 0.25;
turn from C5 to C149;
!end_plot
end_plot