Author: semor Date: Thu Apr 3 20:48:09 2008 New Revision: 5278 URL: http://svn.gna.org/viewcvs/relax?rev=5278&view=rev Log: More removal of the run argument as part of the moving to the new design. Modified: 1.3/prompt/pymol.py Modified: 1.3/prompt/pymol.py URL: http://svn.gna.org/viewcvs/relax/1.3/prompt/pymol.py?rev=5278&r1=5277&r2=5278&view=diff ============================================================================== --- 1.3/prompt/pymol.py (original) +++ 1.3/prompt/pymol.py Thu Apr 3 20:48:09 2008 @@ -42,13 +42,8 @@ self.__relax__ = relax - def cartoon(self, run=None): + def cartoon(self): """Apply the PyMOL cartoon style and colour by secondary structure. - - Keyword Arguments - ~~~~~~~~~~~~~~~~~ - - run: The name of the run. Description @@ -68,23 +63,18 @@ Example ~~~~~~~ - To apply this user function to the run 'final', type: - - relax> pymol.cartoon("final") - """ - - # Function intro text. - if self.__relax__.interpreter.intro: - text = sys.ps3 + "pymol.cartoon(" - text = text + "run=" + `run` + ")" - print text - - # The run name. - if type(run) != str: - raise RelaxStrError, ('run', run) - - # Execute the functional code. - self.__relax__.generic.pymol.cartoon(run=run) + To apply this user function, type: + + relax> pymol.cartoon() + """ + + # Function intro text. + if self.__relax__.interpreter.intro: + text = sys.ps3 + "pymol.cartoon()" + print text + + # Execute the functional code. + pymol_obj.cartoon() def clear_history(self): @@ -99,14 +89,12 @@ self.__relax__.generic.pymol.clear_history() - def command(self, run=None, command=None): + def command(self, command=None): """Function for executing a user supplied PyMOL command. Keyword Arguments ~~~~~~~~~~~~~~~~~ - run: The name of the run. - command: The PyMOL command to execute. @@ -120,37 +108,30 @@ Example ~~~~~~~ - To reinitialise the PyMOL instance for the run 'aic', type: - - relax> pymol.command("aic", "reinitialise") + To reinitialise the PyMOL instance, type: + + relax> pymol.command("reinitialise") """ # Function intro text. if self.__relax__.interpreter.intro: text = sys.ps3 + "pymol.command(" - text = text + "run=" + `run` - text = text + ", command=" + `command` + ")" - print text - - # The run name. - if type(run) != str: - raise RelaxStrError, ('run', run) + text = text + "command=" + `command` + ")" + print text # The command argument. if type(command) != str: raise RelaxStrError, ('command', command) # Execute the functional code. - self.__relax__.generic.pymol.command(run=run, command=command) - - - def macro_exec(self, run=None, data_type=None, style="classic", colour_start=None, colour_end=None, colour_list=None): + pymol_obj.command(command=command) + + + def macro_exec(self, data_type=None, style="classic", colour_start=None, colour_end=None, colour_list=None): """Function for executing PyMOL macros. Keyword Arguments ~~~~~~~~~~~~~~~~~ - - run: The name of the run. data_type: The data type to map to the structure. @@ -192,28 +173,22 @@ Examples ~~~~~~~~ - To map the order parameter values, S2, of the run 'final' onto the structure using the - classic style, type: - - relax> pymol.macro_exec('final', 'S2') - relax> pymol.macro_exec('final', data_type='S2') - relax> pymol.macro_exec('final', data_type='S2', style="classic") + To map the order parameter values, S2, onto the structure using the classic style, type: + + relax> pymol.macro_exec('S2') + relax> pymol.macro_exec(data_type='S2') + relax> pymol.macro_exec(data_type='S2', style="classic") """ # Function intro text. if self.__relax__.interpreter.intro: text = sys.ps3 + "pymol.macro_exec(" - text = text + "run=" + `run` - text = text + ", data_type=" + `data_type` + text = text + "data_type=" + `data_type` text = text + ", style=" + `style` text = text + ", colour_start=" + `colour_start` text = text + ", colour_end=" + `colour_end` text = text + ", colour_list=" + `colour_list` + ")" print text - - # The run name. - if type(run) != str: - raise RelaxStrError, ('run', run) # Data type for mapping to the structure. if type(data_type) != str: @@ -240,28 +215,26 @@ raise RelaxListNumError, ('ending colour of the linear gradient', colour_end) # Execute the functional code. - self.__relax__.generic.pymol.macro_exec(run=run, data_type=data_type, style=style, colour_start=colour_start, colour_end=colour_end, colour_list=colour_list) - - - def tensor_pdb(self, run=None, file=None): + pymol_obj.macro_exec(data_type=data_type, style=style, colour_start=colour_start, colour_end=colour_end, colour_list=colour_list) + + + def tensor_pdb(self, file=None): """Function displaying the diffusion tensor PDB geometric object over the loaded PDB. Keyword Arguments ~~~~~~~~~~~~~~~~~ - run: The name of the run. - file: The name of the PDB file containing the tensor geometric object. Description ~~~~~~~~~~~ - In executing this user function, a PDB file must have previously been loaded into this run, - a geometric object or polygon representing the Brownian rotational diffusion tensor will be - overlain with the loaded PDB file and displayed within PyMOL. The PDB file containing the - geometric object must be created using the complementary 'pdb.create_diff_tensor_pdb()' user - function. + In executing this user function, a PDB file must have previously been loaded into this data + pipe a geometric object or polygon representing the Brownian rotational diffusion tensor + will be overlain with the loaded PDB file and displayed within PyMOL. The PDB file + containing the geometric object must be created using the complementary + 'pdb.create_diff_tensor_pdb()' user function. The tensor PDB file is read in using the command: @@ -290,29 +263,22 @@ # Function intro text. if self.__relax__.interpreter.intro: text = sys.ps3 + "pymol.tensor_pdb(" - text = text + "run=" + `run` - text = text + ", file=" + `file` + ")" - print text - - # The run name. - if type(run) != str: - raise RelaxStrError, ('run', run) + text = text + "file=" + `file` + ")" + print text # The file name. if type(file) != str: raise RelaxStrError, ('file name', file) # Execute the functional code. - self.__relax__.generic.pymol.tensor_pdb(run=run, file=file) - - - def vector_dist(self, run=None, file='XH_dist.pdb'): + pymol_obj.tensor_pdb(file=file) + + + def vector_dist(self, file='XH_dist.pdb'): """Function displaying the PDB file representation of the XH vector distribution. Keyword Arguments ~~~~~~~~~~~~~~~~~ - - run: The name of the run. file: The name of the PDB file containing the vector distribution. @@ -334,59 +300,41 @@ # Function intro text. if self.__relax__.interpreter.intro: text = sys.ps3 + "pymol.vector_dist(" - text = text + "run=" + `run` - text = text + ", file=" + `file` + ")" - print text - - # The run name. - if type(run) != str: - raise RelaxStrError, ('run', run) + text = text + "file=" + `file` + ")" + print text # The file name. if type(file) != str: raise RelaxStrError, ('file name', file) # Execute the functional code. - self.__relax__.generic.pymol.vector_dist(run=run, file=file) - - - def view(self, run=None): + pymol_obj.vector_dist(file=file) + + + def view(self): """Function for viewing the collection of molecules extracted from the PDB file. + + + Example + ~~~~~~~ + + relax> pymol.view() + """ + + # Function intro text. + if self.__relax__.interpreter.intro: + text = sys.ps3 + "pymol.view()" + print text + + # Execute the functional code. + pymol_obj.view() + + + def write(self, data_type=None, style="classic", colour_start=None, colour_end=None, colour_list=None, file=None, dir='pymol', force=0): + """Function for creating PyMOL macros. Keyword Arguments ~~~~~~~~~~~~~~~~~ - - run: The name of the run which the PDB belongs to. - - - Example - ~~~~~~~ - - relax> pymol.view('m1') - relax> pymol.view(run='pdb') - """ - - # Function intro text. - if self.__relax__.interpreter.intro: - text = sys.ps3 + "pymol.view(" - text = text + "run=" + `run` + ")" - print text - - # The run argument. - if type(run) != str: - raise RelaxStrError, ('run', run) - - # Execute the functional code. - self.__relax__.generic.pymol.view(run=run) - - - def write(self, run=None, data_type=None, style="classic", colour_start=None, colour_end=None, colour_list=None, file=None, dir='pymol', force=0): - """Function for creating PyMOL macros. - - Keyword Arguments - ~~~~~~~~~~~~~~~~~ - - run: The name of the run. data_type: The data type to map to the structure. @@ -436,19 +384,18 @@ Examples ~~~~~~~~ - To create a PyMOL macro mapping the order parameter values, S2, of the run 'final' onto the - structure using the classic style, type: - - relax> pymol.write('final', 'S2') - relax> pymol.write('final', data_type='S2') - relax> pymol.write('final', data_type='S2', style="classic", file='s2.mac', dir='pymol') + To create a PyMOL macro mapping the order parameter values, S2, onto the structure using + the classic style, type: + + relax> pymol.write('S2') + relax> pymol.write(data_type='S2') + relax> pymol.write(data_type='S2', style="classic", file='s2.mac', dir='pymol') """ # Function intro text. if self.__relax__.interpreter.intro: text = sys.ps3 + "pymol.write(" - text = text + "run=" + `run` - text = text + ", data_type=" + `data_type` + text = text + "data_type=" + `data_type` text = text + ", style=" + `style` text = text + ", colour_start=" + `colour_start` text = text + ", colour_end=" + `colour_end` @@ -458,10 +405,6 @@ text = text + ", force=" + `force` + ")" print text - # The run name. - if type(run) != str: - raise RelaxStrError, ('run', run) - # Data type for mapping to the structure. if type(data_type) != str: raise RelaxStrError, ('data type', data_type) @@ -499,7 +442,7 @@ raise RelaxBinError, ('force flag', force) # Execute the functional code. - self.__relax__.generic.pymol.write(run=run, data_type=data_type, style=style, colour_start=colour_start, colour_end=colour_end, colour_list=colour_list, file=file, dir=dir, force=force) + pymol_obj.write(data_type=data_type, style=style, colour_start=colour_start, colour_end=colour_end, colour_list=colour_list, file=file, dir=dir, force=force)