#!/bin/csh
set data1=L3

#
#  Patterson Example
#
#goto vectors
fft hklin ../Mtz/scaleit mapout  ../Map/patterson.map<< END
patterson
SCALE F1 1 0.0 F2 0.0001 0.0
!AXIS X Y Z 
!AXIS X Y Z  
AXIS Z X Y 
resolution 10  2.2 
! list 100 ! uncomment this to get input FFT terms (fftkw.abcoeffs)
exclude SIG2 3 DIFF 85  
!exclude SIG1 4 F2MAX 20 SIG2 3
!exclude F2MAX 20 F2MIN -20  F1MAX 1200   
!title  2.5A AU - NAT patterson - excluding 4 sig , and Diso > 180.
labin F1=DANO${data1}   SIG1=SIGDANO${data1}  F2=F${data1} SIG2=SIGF${data1}                               
END
goto npo
vectors:

if (-e vect.pdb)then
 \rm vect.pdb
endif

vectors xyzout vect.pdb << eof-v
title  2000-07-05
SYMM P43212
psymmetry P4/mmm 
xyzlim 0 0.5 0 0.5 0 0.5 
!grid     104 104 56 
grid     128 128 64 
cell    79.158   79.158   37.901   90.000   90.000   90.000
!ATOM     A  -0.10617   0.40030   0.70790
1ATOM     B  -0.14471   0.37052   0.31570
!ATOM     C   0.14917   0.14487   0.87790 
!ATOM     D  -0.08613   0.13202   0.35661
!ATOM     E  -0.00658   0.30281   0.10285
1ATOM     F   0.06564   0.07361   0.80734
ATOM    1        0.393    0.099    0.036
ATOM    2        0.868    0.649    0.067 
ATOM    3        0.008    0.695    0.102
ATOM    4        0.640    0.582    0.108
eof-v
npo:
npo mapin ../Map/patterson.map \
     plot  ../Scr/patterson.plt \
      << eof-plt
!     xyzin vect.pdb << eof-plt
title Br Anom patterson  DANO${data1}
map scale 3
grid  0.1 0.1
contrs SIGMA 1.0 to 10.0 by 1.0
section 0 0
!AXIS X Y Z
!AXIS X Y Z
AXIS Z X Y 
!input
LABEL ALL
SOLID
RADII ATOMS V -0.6
RADII ATOMS VA -0.6 VB -0.6 VC -0.6 VD -0.6 VE -0.6 VF -0.6
RADII ATOMS VP -0.6 VQ -0.6 VR -0.6 VS -0.6 VT -0.6 VU -0.6
plot
eof-plt
pltdev -in ../Scr/patterson.plt -out ../Scr/patterson${data1}.ps 
showps ../Scr/patterson${data1}.ps &


#xplot84driver  ../Scr/patterson.plt  &