# use:  cat journal_catalyst.current | nawk -f mayer.awk > mayer.log
# writes file to be input to compiled mayer.c
#
# parse ff. lines in Catalyst journal
#!Summary of mapping of compound "xxxyyy" to hypothesis "D2-selective":
#!| Units are angstroms
#!| Query Point AcceptorPt11 (1.428187 -2.448460 2.673276) angstroms
#!| Query Atom {N}26 mapped to Atom N15 (-0.008195 -2.655074 0.052082) angstroms
#!| Query Atom {Any Atom}24 mapped to Atom C16 (0.358769 -3.939247 -0.554738) angstroms
#!| Query Point normal1 (-5.466658 -3.801784 -1.096126) angstroms
#!| Query Point centroid1 (-4.789675 -3.623831 1.821069) angstroms
#!| Constraint "Distance-2": min=0  value=0.583701  max=5
#!| Constraint "Distance-1": min=5.11  value=5.18945  max=5.96

BEGIN {Nmols=0;Nmrspts=0;Nmrsptsthismol=0;MaxNmrsptspermol=-1;lastname="x";}

/Summary/ {name = substr($6,2,length($6)-2);
           if (name != lastname) {
              Nmols++;
              lastname=name;
              if (Nmrsptsthismol > MaxNmrsptspermol) MaxNmrsptspermol=Nmrsptsthismol;
              Nmrspointsthismol=0;
           }
           Nmrsptsthismol++;
           valct=0;
           for (i=0;i<20;i++) {
              getline;
              if ($0 ~ /compare/) break;
              if ($0 ~ /Constraint/) {
                 value[valct++]=substr($5,7);
              }
           }
           outstr=sprintf("%s",name);
           for (i=0;i<valct;i++) outstr=sprintf("%s %5.2f",outstr,value[i]);
           print outstr >> "mayer.log"
           Nmrspts++;
          }

END {print "# mols = ",Nmols," # mrs points total = ",Nmrspts, " max # mrs points per mol = ",MaxNmrsptspermol;
     print "results written to file mayer.log";
    }