#! /bin/csh -f
#
# C shell program to filter  CRYLSQ output file

awk ' BEGIN {  control=0 ; atoms = 0 \
               params = 0 ; extmin = 1000.} \
      /CRYLSQ CONTROL PARAMETERS/ {control = 15}\
       { if (control > 0) { \
              if      ( $1 == "NUMBER" )     cycles = $4  \
              else if ( $1 == "REFINEMENT" ) extinc = $6  \
              else if ( $1 == "WEIGHTING" )  weights = $3 \
              control--  }\
       }\
       /PARAMETERS AFTER CYCLE/ {if ($4 == cycles) params = 8}\
         { if (params > 0) {\
              if (params == 2) {skf = $2  ; if (extinc != "NO")  extf=$3     }\
              if (params == 1) {skfsig =$2; if (extinc != "NO")  extfsig=$3  }\
              params--  \
             if (params == 0) {atoms = 1} }\
          }\
      /UIJ MATRIX/ { if (atoms == 1) print "UIJ MATRIX for "$5" is npd" } \
       { if (atoms == 1) \
              { if ($2 == "OLD") {\
                    U11= $6 ; U22 = $7 ;U33=$8\
                    if (U11 > 1.0 || U22 >1.0 || U33 >1.0)\
                       {print "large vibrations for atom " $1 }\
                    }\
               }\
       }\
     /MAXIMUM SHIFT.ERROR/    { atoms = 0 } \
     END { print "Number of cycles     ",cycles \
           print "refine extinction    ",extinc \
           print "weighting scheme     ",weights \
           print "extinction parameter  " extf*10000. "(" extfsig*10000. ")" \
        print "scale factor is       " 1/skf "("  skfsig/ skf/skf")" } ' $1.lst
#
#
#
awk ' BEGIN { rfacta=1000 ; wrfacta=1000 ; \
              sflist = 0 ; params = 0 ; extmin = 1000.} \
     /MAXIMUM SHIFT.ERROR/    { sflist = 1} \
      { if (sflist == 1) \
           { items= split($0,parts,FS)\
             lindx = substr($0,10,4) \
             if      (items ==16 && $10 < extmin)\
                     {extmin=$10;hind=$1;kind=$2 ; lind= lindx}\
             else if (items ==17 && $11 < extmin)\
                     {extmin=$11;hind=$1;kind=$2 ; lind= lindx}\
            }\
       }\
     /STRUCTURE FACTOR SUMS/ {cycle = $6 ; sflist = 0} \
     /Goodness of fit S/ {  gof = $6 }\
     /Sigma on g.o.f. S/ { sgof = $6 }\
     /Number of variables/ {vars = $4 }\
     /Number of reflections/ {refst= $4 ; rcodref = $6}\
     /R-factor  .using .F../ {  rfactb = $5\
                             if (rfactb <= rfacta) {rfacta= rfactb}\
                             else print "R-factor increasing" }\
     /wR-factor .using .Y../ {  wrfactb = $5\
                             if (wrfactb <= wrfacta) {wrfacta= wrfactb}\
                             else print "weighted R-factor increasing" }\
     /MIN.MAX DENSITY VALUES/ {dmax= $5 ; dmin = $4} \
     /MEAN ESD OF DENSITY/ {dsig = $5}\
     END { print "Min y value is    " extmin*extmin" for " hind",",kind","lind\
           print " R-factor is      " rfactb \
           print "wR-factor is      " wrfactb \
           print "gof is            " gof "(" sgof ")"  \
           print "numb of vars      " vars  \
           print "numb of refs      " refst "(" rcodref ")"  \
        print "density min max sigma " dmin ", " dmax " ("dsig ")"  } ' $1.lst
#
#
exit              # quit