Source Code for Module AutoDockTools.VisionInterface.AD3Dpf

  1  ######################################################################## 
  2  # 
  3  #    Vision Macro - Python source code - file generated by vision 
  4  #    Thursday 01 June 2006 15:52:40  
  5  #     
  6  #       The Scripps Research Institute (TSRI) 
  7  #       Molecular Graphics Lab 
  8  #       La Jolla, CA 92037, USA 
  9  # 
 10  # Copyright: Daniel Stoffler, Michel Sanner and TSRI 
 11  #    
 12  # revision: Guillaume Vareille 
 13  #   
 14  ######################################################################### 
 15  # 
 16  # $Header: /opt/cvs/python/packages/share1.5/AutoDockTools/VisionInterface/AD3Dpf.py,v 1.1 2006/06/05 22:45:41 rhuey Exp $ 
 17  # 
 18  # $Id: AD3Dpf.py,v 1.1 2006/06/05 22:45:41 rhuey Exp $ 
 19  # 
 20   
 21  from NetworkEditor.macros import MacroNode 
 22 -class AD3Dpf(MacroNode): 
 23   
 24 -    def __init__(self, constrkw={}, name='AD3Dpf', **kw): 
 25          kw['name'] = name 
 26          apply( MacroNode.__init__, (self,), kw) 
 27   
 28 -    def beforeAddingToNetwork(self, net): 
 29          MacroNode.beforeAddingToNetwork(self, net) 
 30          ## loading libraries ## 
 31          from AutoDockTools.VisionInterface.AdtNodes import adtlib 
 32          net.editor.addLibraryInstance(adtlib,"AutoDockTools.VisionInterface.AdtNodes", "adtlib") 
 33   
 34          from MolKit.VisionInterface.MolKitNodes import molkitlib 
 35          net.editor.addLibraryInstance(molkitlib,"MolKit.VisionInterface.MolKitNodes", "molkitlib") 
 36   
 37          from Vision.StandardNodes import stdlib 
 38          net.editor.addLibraryInstance(stdlib,"Vision.StandardNodes", "stdlib") 
 39   
 40   
 41 -    def afterAddingToNetwork(self): 
 42          from NetworkEditor.macros import MacroNode 
 43          MacroNode.afterAddingToNetwork(self) 
 44          ## loading libraries ## 
 45          from AutoDockTools.VisionInterface.AdtNodes import adtlib 
 46          from MolKit.VisionInterface.MolKitNodes import molkitlib 
 47          from Vision.StandardNodes import stdlib 
 48          ## building macro network ## 
 49          AD3Dpf_6 = self 
 50          from traceback import print_exc 
 51   
 52          ## loading libraries ## 
 53          from AutoDockTools.VisionInterface.AdtNodes import adtlib 
 54          self.macroNetwork.getEditor().addLibraryInstance(adtlib,"AutoDockTools.VisionInterface.AdtNodes", "adtlib") 
 55   
 56          from MolKit.VisionInterface.MolKitNodes import molkitlib 
 57          self.macroNetwork.getEditor().addLibraryInstance(molkitlib,"MolKit.VisionInterface.MolKitNodes", "molkitlib") 
 58   
 59          from Vision.StandardNodes import stdlib 
 60          self.macroNetwork.getEditor().addLibraryInstance(stdlib,"Vision.StandardNodes", "stdlib") 
 61   
 62          try: 
 63              ## saving node input Ports ## 
 64              input_Ports_7 = self.macroNetwork.ipNode 
 65              input_Ports_7.move(158, 4) 
 66          except: 
 67              print "WARNING: failed to restore MacroInputNode named input Ports in network self.macroNetwork" 
 68              print_exc() 
 69              input_Ports_7=None 
 70   
 71          try: 
 72              ## saving node output Ports ## 
 73              output_Ports_8 = self.macroNetwork.opNode 
 74              output_Ports_8.move(172, 322) 
 75          except: 
 76              print "WARNING: failed to restore MacroOutputNode named output Ports in network self.macroNetwork" 
 77              print_exc() 
 78              output_Ports_8=None 
 79   
 80          try: 
 81              ## saving node Docking Parameter File Browser ## 
 82              from AutoDockTools.VisionInterface.AdtNodes import DockingParameterFileBrowserNE 
 83              Docking_Parameter_File_Browser_9 = DockingParameterFileBrowserNE(constrkw = {}, name='Docking Parameter File Browser', library=adtlib) 
 84              self.macroNetwork.addNode(Docking_Parameter_File_Browser_9,204,93) 
 85              apply(Docking_Parameter_File_Browser_9.inputPortByName['filename'].configure, (), {'color': 'white', 'cast': True, 'shape': 'oval'}) 
 86              apply(Docking_Parameter_File_Browser_9.outputPortByName['filename'].configure, (), {'color': 'white', 'shape': 'oval'}) 
 87              Docking_Parameter_File_Browser_9.inputPortByName['filename'].widget.set("/mgl/work4/rhuey/dev23/NEWTEST.dpf", run=False) 
 88          except: 
 89              print "WARNING: failed to restore DockingParameterFileBrowserNE named Docking Parameter File Browser in network self.macroNetwork" 
 90              print_exc() 
 91              Docking_Parameter_File_Browser_9=None 
 92   
 93          try: 
 94              ## saving node Prepare AD3Dpf ## 
 95              from AutoDockTools.VisionInterface.AdtNodes import AdtPrepareDpf3 
 96              Prepare_AD3Dpf_10 = AdtPrepareDpf3(constrkw = {}, name='Prepare AD3Dpf', library=adtlib) 
 97              self.macroNetwork.addNode(Prepare_AD3Dpf_10,170,266) 
 98              apply(Prepare_AD3Dpf_10.inputPortByName['ligand_filename'].configure, (), {'color': 'white', 'cast': True, 'shape': 'oval'}) 
 99              apply(Prepare_AD3Dpf_10.inputPortByName['receptor_filename'].configure, (), {'color': 'white', 'cast': True, 'shape': 'oval'}) 
100              apply(Prepare_AD3Dpf_10.inputPortByName['dpf_filename'].configure, (), {'color': 'white', 'cast': True, 'shape': 'oval'}) 
101              apply(Prepare_AD3Dpf_10.inputPortByName['parameters'].configure, (), {'color': 'cyan', 'cast': True, 'shape': 'oval'}) 
102              apply(Prepare_AD3Dpf_10.inputPortByName['outputfilename'].configure, (), {'color': 'white', 'cast': True, 'shape': 'oval'}) 
103              apply(Prepare_AD3Dpf_10.outputPortByName['ad3_parameter_file'].configure, (), {'color': 'white', 'shape': 'oval'}) 
104          except: 
105              print "WARNING: failed to restore AdtPrepareDpf3 named Prepare AD3Dpf in network self.macroNetwork" 
106              print_exc() 
107              Prepare_AD3Dpf_10=None 
108   
109          try: 
110              ## saving node Read Molecule ## 
111              from MolKit.VisionInterface.MolKitNodes import ReadMolecule 
112              Read_Molecule_11 = ReadMolecule(constrkw = {}, name='Read Molecule', library=molkitlib) 
113              self.macroNetwork.addNode(Read_Molecule_11,94,51) 
114              apply(Read_Molecule_11.inputPortByName['filename'].configure, (), {'color': 'white', 'cast': True, 'shape': 'oval'}) 
115              apply(Read_Molecule_11.outputPortByName['MolSets'].configure, (), {'color': '#c64e70', 'shape': 'oval'}) 
116          except: 
117              print "WARNING: failed to restore ReadMolecule named Read Molecule in network self.macroNetwork" 
118              print_exc() 
119              Read_Molecule_11=None 
120   
121          try: 
122              ## saving node Read Molecule ## 
123              from MolKit.VisionInterface.MolKitNodes import ReadMolecule 
124              Read_Molecule_12 = ReadMolecule(constrkw = {}, name='Read Molecule', library=molkitlib) 
125              self.macroNetwork.addNode(Read_Molecule_12,187,47) 
126              apply(Read_Molecule_12.inputPortByName['filename'].configure, (), {'color': 'white', 'cast': True, 'shape': 'oval'}) 
127              apply(Read_Molecule_12.outputPortByName['MolSets'].configure, (), {'color': '#c64e70', 'shape': 'oval'}) 
128          except: 
129              print "WARNING: failed to restore ReadMolecule named Read Molecule in network self.macroNetwork" 
130              print_exc() 
131              Read_Molecule_12=None 
132   
133          try: 
134              ## saving node File Browser ## 
135              from Vision.StandardNodes import FileBrowserNE 
136              File_Browser_13 = FileBrowserNE(constrkw = {}, name='File Browser', library=stdlib) 
137              self.macroNetwork.addNode(File_Browser_13,286,143) 
138              apply(File_Browser_13.inputPortByName['filename'].configure, (), {'color': 'white', 'cast': True, 'shape': 'oval'}) 
139              apply(File_Browser_13.outputPortByName['filename'].configure, (), {'color': 'white', 'shape': 'oval'}) 
140          except: 
141              print "WARNING: failed to restore FileBrowserNE named File Browser in network self.macroNetwork" 
142              print_exc() 
143              File_Browser_13=None 
144   
145          self.macroNetwork.freeze() 
146   
147          ## saving connections for network AD3Dpf ## 
148          if Docking_Parameter_File_Browser_9 is not None and Prepare_AD3Dpf_10 is not None: 
149              try: 
150                  self.macroNetwork.connectNodes( 
151                      Docking_Parameter_File_Browser_9, Prepare_AD3Dpf_10, "filename", "dpf_filename", blocking=True) 
152              except: 
153                  print "WARNING: failed to restore connection between Docking_Parameter_File_Browser_9 and Prepare_AD3Dpf_10 in network self.macroNetwork" 
154          if Read_Molecule_11 is not None and Prepare_AD3Dpf_10 is not None: 
155              try: 
156                  self.macroNetwork.connectNodes( 
157                      Read_Molecule_11, Prepare_AD3Dpf_10, "MolSets", "ligand_filename", blocking=True) 
158              except: 
159                  print "WARNING: failed to restore connection between Read_Molecule_11 and Prepare_AD3Dpf_10 in network self.macroNetwork" 
160          if Read_Molecule_12 is not None and Prepare_AD3Dpf_10 is not None: 
161              try: 
162                  self.macroNetwork.connectNodes( 
163                      Read_Molecule_12, Prepare_AD3Dpf_10, "MolSets", "receptor_filename", blocking=True) 
164              except: 
165                  print "WARNING: failed to restore connection between Read_Molecule_12 and Prepare_AD3Dpf_10 in network self.macroNetwork" 
166          if File_Browser_13 is not None and Prepare_AD3Dpf_10 is not None: 
167              try: 
168                  self.macroNetwork.connectNodes( 
169                      File_Browser_13, Prepare_AD3Dpf_10, "filename", "outputfilename", blocking=True) 
170              except: 
171                  print "WARNING: failed to restore connection between File_Browser_13 and Prepare_AD3Dpf_10 in network self.macroNetwork" 
172          output_Ports_8 = self.macroNetwork.opNode 
173          if Prepare_AD3Dpf_10 is not None and output_Ports_8 is not None: 
174              try: 
175                  self.macroNetwork.connectNodes( 
176                      Prepare_AD3Dpf_10, output_Ports_8, "ad3_parameter_file", "new", blocking=True) 
177              except: 
178                  print "WARNING: failed to restore connection between Prepare_AD3Dpf_10 and output_Ports_8 in network self.macroNetwork" 
179          self.macroNetwork.unfreeze() 
180   
181          AD3Dpf_6.shrink() 
182   
183          ## reset modifications ## 
184          AD3Dpf_6.resetTags() 
185          AD3Dpf_6.buildOriginalList() 
186