Update number of electrons in Gamess reader

resultsFile/Modules/gamessFile.py

@@ -58,11 +58,36 @@ class gamessFile(resultsFile.resultsFileX):
    exec(get_data('date',"EXECUTION OF GAMESS BEGUN",'4:'), locals())
    exec(get_data('machine',"Files used on the master node",'6:7'), locals())
    exec(get_data('version',"GAMESS VERSION",'4:8'), locals())
-   exec(get_data('num_proc',"MEMDDI DISTRIBUTED OVER",'3:4',"int"), locals())
    exec(get_data('num_elec',"NUMBER OF ELECTRONS", '4:5',"int"), locals())
+   exec(get_data('num_proc',"MEMDDI DISTRIBUTED OVER",'3:4',"int"), locals())
    exec(get_data('charge',"CHARGE OF MOLECULE", '4:5',"float"), locals())
    exec(get_data('nuclear_energy',"THE NUCLEAR REPULSION ENERGY", '5:6',"float"), locals())
 
+   def get_num_elec(self):
+     try:
+       getattr(self,'_num_elec')
+     except AttributeError:
+       self._num_elec = None
+
+     if self._num_elec is None:
+       text = self.text
+       try:
+         self.find_string("NUMBER OF ELECTRONS")
+         pos = self._pos
+         self._num_elec = int(text[pos].split("=")[1].strip())
+       except IndexError:
+         pass
+       try:
+         self.find_next_string("NUMBER OF ELECTRONS KEPT IN THE CALCULATION")
+         pos = self._pos
+         self._num_elec = int(text[pos].split("=")[1].strip())
+       except IndexError:
+         pass
+
+     return self._num_elec
+
+   num_elec = property (get_num_elec, None)
+
    def get_normf(self):
      try:
        getattr(self,'_normf')