unittesting and readme update

Tests/runtest.py

@@ -0,0 +1,47 @@
+#!/usr/bin/python3
+
+""" Run test for test pdbs """
+
+from subprocess import call
+import os, re
+
+pdbs = ['1FTJ-Chain-A',
+        '1HPX',
+        '4DFR']
+
+for pdb in pdbs:
+  print('')
+  print('RUNNING '+pdb)
+
+  # Run pka calculation
+  call(['../propka.py','pdb/'+pdb+'.pdb'], stdout = open(pdb+'.out', 'w+'))
+
+  # Test pka predictiona
+  result = open('results/'+pdb+'.dat','r')
+  atpka = False
+  for line in open(pdb+'.pka', 'r').readlines():
+    if not atpka:
+      if "model-pKa" in line:
+        # test pka
+        atpka = True
+        continue
+      else:
+        continue
+    if "-" in line:
+      # done testing
+      atpka = False
+      continue
+
+    r = float(result.readline())
+    m = re.search('([0-9]+\.[0-9]+)', line)
+
+    if(float(m.group(0)) != r):
+      print(" ERR:")
+      print(line)
+      print(" "+"should be: "+str(r))
+
+
+
+
+
+