Source Code for Module prompt.molmol

  1  ############################################################################### 
  2  #                                                                             # 
  3  # Copyright (C) 2004 Edward d'Auvergne                                        # 
  4  #                                                                             # 
  5  # This file is part of the program relax.                                     # 
  6  #                                                                             # 
  7  # relax is free software; you can redistribute it and/or modify               # 
  8  # it under the terms of the GNU General Public License as published by        # 
  9  # the Free Software Foundation; either version 2 of the License, or           # 
 10  # (at your option) any later version.                                         # 
 11  #                                                                             # 
 12  # relax is distributed in the hope that it will be useful,                    # 
 13  # but WITHOUT ANY WARRANTY; without even the implied warranty of              # 
 14  # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the               # 
 15  # GNU General Public License for more details.                                # 
 16  #                                                                             # 
 17  # You should have received a copy of the GNU General Public License           # 
 18  # along with relax; if not, write to the Free Software                        # 
 19  # Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA  02111-1307  USA   # 
 20  #                                                                             # 
 21  ############################################################################### 
 22   
 23  import sys 
 24   
 25  import help 
 26   
 27   
 28 -class Molmol: 
 29 -    def __init__(self, relax): 
 30          # Help. 
 31          self.__relax_help__ = \ 
 32          """Class for interfacing with Molmol.""" 
 33   
 34          # Add the generic help string. 
 35          self.__relax_help__ = self.__relax_help__ + "\n" + help.relax_class_help 
 36   
 37          # Place relax in the class namespace. 
 38          self.__relax__ = relax 
 39   
 40   
 41 -    def clear_history(self): 
 42          """Function for clearing the Molmol command history.""" 
 43   
 44          # Function intro text. 
 45          if self.__relax__.interpreter.intro: 
 46              text = sys.ps3 + "molmol.clear_history()" 
 47              print text 
 48   
 49          # Execute the functional code. 
 50          self.__relax__.generic.molmol.clear_history() 
 51   
 52   
 53 -    def command(self, command): 
 54          """Function for executing a user supplied Molmol command. 
 55   
 56          Example 
 57          ~~~~~~~ 
 58   
 59          relax> molmol.command("InitAll yes") 
 60          """ 
 61   
 62          # Function intro text. 
 63          if self.__relax__.interpreter.intro: 
 64              text = sys.ps3 + "molmol.command(" 
 65              text = text + "command=" + `command` + ")" 
 66              print text 
 67   
 68          # The command argument. 
 69          if type(command) != str: 
 70              raise RelaxStrError, ('command', command) 
 71   
 72          # Execute the functional code. 
 73          self.__relax__.generic.molmol.write(command=command) 
 74   
 75   
 76 -    def view(self, run=None): 
 77          """Function for viewing the collection of molecules extracted from the PDB file. 
 78   
 79          Keyword Arguments 
 80          ~~~~~~~~~~~~~~~~~ 
 81   
 82          run:  The name of the run which the PDB belongs to. 
 83   
 84   
 85          Example 
 86          ~~~~~~~ 
 87   
 88          relax> molmol.view('m1') 
 89          relax> molmol.view(run='pdb') 
 90          """ 
 91   
 92          # Function intro text. 
 93          if self.__relax__.interpreter.intro: 
 94              text = sys.ps3 + "molmol.view(" 
 95              text = text + "run=" + `run` + ")" 
 96              print text 
 97   
 98          # The run argument. 
 99          if type(run) != str: 
100              raise RelaxStrError, ('run', run) 
101   
102          # Execute the functional code. 
103          self.__relax__.generic.molmol.view(run=run) 
104