#!/bin/csh
#
#   solve.com file to run SOLVE/RESOLVE version 2.01
#
#  set CCP4 and SOLVETMPDIR  and SYMOP variables:
#
setenv CCP4_OPEN UNKNOWN
setenv SOLVETMPDIR /var/tmp
setenv SYMOP /usr/local/lib/solve/symop.lib
#
#   use all system resources:
#
unlimit
#
solve  <<EOD

! generate se + fe mad dataset
resolution 20 3.0
cell 76 28 42 90 103 90
symfile /usr/local/lib/solve/c2.sym

logfile generate.logfile
solvefile generate.prt
coordinatefile coords.pdb
percent_error  1.0
iranseed 11933
! need to define Fe scattering factors explicitly as it is the 2nd mad atom
! new atom types for Fe (2nd mad atom) at each wavelength:
newatomtype fel1
aval 11.76950       7.357300       3.522200  2.304500
bval 4.761100      0.3072000       15.35350     76.88050
cval 1.036900
fprimv 0.3
fprprv 1.5
newatomtype fel2
aval 11.76950       7.357300       3.522200  2.304500
bval 4.761100      0.3072000       15.35350     76.88050
cval 1.036900
fprimv 0.3
fprprv 1.5
newatomtype fel3
aval 11.76950       7.357300       3.522200  2.304500
bval 4.761100      0.3072000       15.35350     76.88050
cval 1.036900
fprimv 0.3
fprprv 1.5
newatomtype fel4
aval 11.76950       7.357300       3.522200  2.304500
bval 4.761100      0.3072000       15.35350     76.88050
cval 1.036900
fprimv -9.0
fprprv 2.5
newatomtype fel5
aval 11.76950       7.357300       3.522200  2.304500
bval 4.761100      0.3072000       15.35350     76.88050
cval 1.036900
fprimv -5.0
fprprv 4.5


! dataset treated as se MAD data with Fe as extra atom
mad_atom se                    ! define the scattering factors...
!
lambda 1
label set 1 with se + Fe , lambda 1
wavelength  0.9000            ! wavelength value
fprimv_mad  -1.6              ! f' value for Se (fe defined in fel1)
fprprv_mad  3.4 
ATOMNAME Se
! generate automatically sets up se at all the other wavelengths too
xyz  0.44 0.16 0.38 
occ 1.0 
bvalue 20 
atomname fel1
! generate automatically sets up fel2, fel3 etc at other wavelengths
xyz 0.15 0.33 0.40
occ 1.0 
bvalue 20

lambda 2
wavelength .9794 
fprimv_mad  -8.5
fprprv_mad 4.8 

lambda 3
wavelength 0.9797 
fprimv_mad  -9.85
fprprv_mad   2.86

lambda 4
wavelength 1.74             ! wavelength value
fprimv_mad -0.6           ! f prime value for Se (fe defined in fel4)
fprprv_mad  1.4

lambda 5
wavelength 1.736             ! wavelength value
fprimv_mad -0.6           ! f prime value for Se (fe defined in fel4)
fprprv_mad  1.4


generate_mad

EOD