[ccp4bb]: displaying ATOM vectors with NPO

["Gregory D. Bowman" <gdbowman@phoenix.Princeton.EDU>]

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Hello,

I am having difficulty with NPO and plotting atoms onto Harker sections.
I have some possible patterson peaks which I have traced back to real x y 
x fractional coords (in theory).  When I make patterson vectors with
VECTORS, and read it into NPO, the logfile (and .ps files) indicate that
no atoms were picked for the X=1/2 and Y=1/2 Harkers, but atoms were
picked (as I would expect them to be) for the Z=0 Harker.  Of course ANY
atoms I feed to VECTORS should give peaks at X=1/2, Y=1/2 and Z=0 for
this spacegroup (P4212).  Indeed, the VECTOR output lists patterson peaks
which, when converted to fractional coords indicate X=1/2 and Y=1/2, but
these are not being read in by NPO for some reason.  Is there some CARD 
I am missing or something? 

Any suggestions are most welcome!


Greg

================================
Here are the scripts I am using:


vectors xyzout ./siteE <<+
symmetry 90
psymm 123
cell 35.52 35.52 60.98 90.00 90.00 90.00
xyzlim 0.0 0.5 0.0 0.5 0.0 0.5
ATOM E 0.08 0.20 0.14
+

#================================
npo \
MAPIN Pt1_14b2_patt_1X.map \
XYZIN ./siteE.brk \
PLOT Pt1_14b2_patt1X_atom.plot \
<< END-npo
TITLE 15.0 - 3.5 ISO Patt X Harker
# Contour map
MAP SCALE 3
CONTRS SIG 0.5 1.0 1.5 2.0 2.5
SECTNS 0.5 0.5 1
grid 0.05 0.05
# Coordinate input
INPUT BROOK
RESIDUE RED SELECT ALL
LABEL ALL
JOIN RADII RESIDUE V 0.01
SOLID NOHID
# Plot out
PLOT
END-npo

#=============================================
npo \
MAPIN Pt1_14b2_patt_1Z.map \
XYZIN ./siteE.brk \
PLOT Pt1_14b2_patt1Z_atom.plot \
<< END-npo
TITLE 15.0 - 3.5 ISO Patt Z Harker Sig=0.2-0.8
# Contour map
MAP SCALE 3
CONTRS SIG 0.2 0.4 0.6 0.8
SECTNS 0.0 0.0 1
grid 0.05 0.05
# Coordinate input
INPUT BROOK
RESIDUE RED SELECT ALL
LABEL ALL
JOIN RADII RESIDUE V 0.01
SOLID NOHID
# Plot out
PLOT
END-npo

#==============================================

Some output for the pattX (from NPO):


..... Boundary for input coordinates and for cell edge

          -0.0014 0.5014 0.4267 0.1046 -0.0008 0.5008

        0 atoms written to scratch file 10

 Data Line---- JOIN RADII RESIDUE V 0.01                                                                           

       12 bonds found
 
 Data Line---- SOLID NOHID
 Data Line---- PLOT                                                                                                

 Drawing_Size         =   327.0000
 Picture_Scale = 3.0000

 Perspective_Distance =   600.0000

 ***Begin Plotting***

 No atoms in sections   16 16

--------------------------------------
Some output for the pattZ (from NPO):

Boundary for input coordinates and for cell edge

          -0.0014 0.5014 -0.0014 0.5014 -0.0425 0.0425

       16 atoms written to scratch file 10

 Data Line---- JOIN RADII RESIDUE V 0.01                                                                           
       12 bonds found
 
 Data Line---- SOLID NOHID                                                                                         
 Data Line---- PLOT                                                                                                
 Drawing_Size = 327.0000
 Picture_Scale = 3.0000
 Charcter_Size        =     2.0000
 Perspective_Distance =   600.0000

***Begin Plotting***
           24 atoms selected in sections     0 to      0
             16 of these atoms included in plotting
      36 bonds found

 . . .