adapt to new Delphi version

graik · Jun 11, 2016 · 5a31a3a · 5a31a3a
1 parent be7d5e9
commit 5a31a3a
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Showing 2 changed files with 10 additions and 4 deletions.
diff --git a/Biskit/Dock/delphiBindingEnergy.py b/Biskit/Dock/delphiBindingEnergy.py
@@ -430,7 +430,8 @@ def test_bindingE( self ):
                                        verbose=self.local )
         self.r = self.dG.run()
 
-        self.assertAlmostEqual( self.r['dG_kt'], 21., 0 )
+##        self.assertAlmostEqual( self.r['dG_kt'], 21., 0 )
+        self.assert_( abs(self.r['dG_kt'] - 24.6) < 4 )
 
         if self.local:
             self.log.add(

diff --git a/Biskit/delphi.py b/Biskit/delphi.py
@@ -294,7 +294,7 @@ class Delphi( Executor ):
     RE_E_SELF = r'self-reaction field energy\s+:\s+(?P<eself>[0-9\-\.]+)\s+kt'
     RE_E_RXN  = r'corrected reaction field energy\s*:\s+(?P<erxn>[0-9\-\.]+)\s+kt'
     RE_E_RXNT = r'total reaction field energy\s*:\s+(?P<erxnt>[0-9\-\.]+)\s+kt'
-    RE_SURFCH = r'total s\.charge\,no epsin carrying\s+:\s+(?P<scharge>[0-9\-\.]+)'
+    RE_SURFCH = r'total s\.charge\,no epsin carrying\s*:\s+(?P<scharge>[0-9\-\.]+)'
 
 
     def __init__( self, model, template=None, topologies=None,
@@ -684,8 +684,13 @@ def test_delphi( self ):
             print "Result: "
             print self.r
 
-        expect = {'scharge': 1.427, 'egrid': 9091., 'ecoul': -9870, 
-                  'eself': -20420, 'erxn': -666.7}
+        expect_delphi_v5 = {'scharge': 1.427, 'egrid': 9091., 
+                            'ecoul': -9870, 'eself': -20420, 'erxn': -666.7}
+
+        expect_delphi_v6 = {'scharge': 1.426, 'egrid': 8765., 
+                            'ecoul': -10335., 'eself': -20420., 'erxn': -664.} 
+##                            'erxnt': -21083. }
+        expect = expect_delphi_v6
 
         if self.local:
             print "verifying results... "