Rafal's code for NMR restraints

[django_unres.git] / files / peaks.awk

diff --git a/files/peaks.awk b/files/peaks.awk
new file mode 100644 (file)
index 0000000..8397798
--- /dev/null
+++ b/files/peaks.awk
@@ -0,0 +1,25 @@
+# uzywane do wykresow NMR
+{
+       if (NF<9) {
+               npeak++
+               flag=0
+               for (i=1;i<=ninpeak;i++) {
+                       if (d[i]<1) {
+                               flag=1
+                               print npeak,res[i,1],res[i,2],0
+                       }
+               }
+               if (flag==0) {
+                       for (i=1;i<=ninpeak;i++) print npeak,res[i,1],res[i,2],1
+               }
+               ninpeak=0
+#} else if ($8=="H" && $9=="H") {
+       } else {
+               ninpeak++
+               peak[ninpeak]=$5
+               res[ninpeak,1]=$2
+               res[ninpeak,2]=$4
+               d[ninpeak]=$6-$7
+       }
+
+}