Package Pmv :: Module amberCommands :: Class MinimizeAmber94
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Class MinimizeAmber94

source code

ViewerFramework.VFCommand.Command --+    
                                    |    
                  mvCommand.MVCommand --+
                                        |
                                       MinimizeAmber94


    This class allows you to select an Amber94 instance from Amber94Config
whose keys are ids specified in setup_Amber94 for the Amber94 instances.
You can also set minimization options, freeze atoms, specify constrained 
atoms and anchor atoms and set maxIter, drms and dfpred. The minimization 
can be run repeatedly.
    
Package : Pmv
    
Module  : amberCommands
    
Class   : MinimizeAmber94
    
Command : minimizeAmber94
    
Synopsis:

    return_code<-minimize_amber94(key, **kw)
    
Arguments:

    key --- key into Amber94Config dictionary

    



Instance Methods [hide private]
  onAddCmdToViewer(self)
method called when an instance of this command is added to the viewer.
  __call__(self, key, **kw)
return_code<-minimize_amber94(key, **kw) possible return codes: >0 converged, final iteration number -1 bad line search, probably an error in the relation of the funtion to its gradient (perhaps from round-off if you push too hard on the minimization).
  doit(self, key, **kw)
virtual method.
  updateCoords(self, cbNum=0, nbat=300, coords=[], energies=[], step=[])
  Close_cb(self, ifd, event=None)
  buildForm(self)
  disableCallbackFreq(self, event=None)
  Accept_cb(self, event=None)
  setMinOpts(self, event=None)
  setFrozenAtoms(self, event=None)
  setConstrainedAtoms(self, event=None)
  update(self, event=None)
  guiCallback(self)
Default callback function called by the gui

Inherited from mvCommand.MVCommand: __init__, strArg

Inherited from mvCommand.MVCommand (private): _strArg

Inherited from ViewerFramework.VFCommand.Command: __repr__, addCallbackAfter, addCallbackBefore, addUndoCall, afterDoit, beforeDoit, buildFormDescr, buildLogArgList, checkDependencies, cleanup, customizeGUI, doitWrapper, getArguments, getHelp, getLastUsedValues, getLogArgs, getValNamedArgs, log, logString, onAddNewCmd, onCmdRun, setLastUsedValues, setupUndoAfter, setupUndoBefore, showForm, tkCb, updateGeom, warningMsg


Class Variables [hide private]

Inherited from ViewerFramework.VFCommand.Command: negateKw, objArgOnly


Method Details [hide private]

onAddCmdToViewer(self)

source code 
method called when an instance of this command is added to the viewer. This enable viewer-addition time initializations
Overrides: ViewerFramework.VFCommand.Command.onAddCmdToViewer
(inherited documentation)

__call__(self, key, **kw)
(Call operator)

source code 
return_code<-minimize_amber94(key, **kw)


possible return codes:

        >0    converged, final iteration number

        -1    bad line search, probably an error in the relation
                of the funtion to its gradient (perhaps from
                round-off if you push too hard on the minimization).

        -2    search direction was uphill

        -3    exceeded the maximum number of iterations

        -4    could not further reduce function value

        -5    stopped via signal   (bsd)


key is key into Amber94Config dictionary


kw is dictionary with keys:

                    maxIter -maximum number of iterations

                    drms -convergence criterion for energy gradient

                    dfpred -predicted drop in conj grad func on 1st iteration


keys removed before call to minimize:

                    callback

                    callback_freq

        

Overrides: ViewerFramework.VFCommand.Command.__call__

doit(self, key, **kw)

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virtual method. Has to be implemented by the sub classes
Overrides: ViewerFramework.VFCommand.Command.doit
(inherited documentation)

updateCoords(self, cbNum=0, nbat=300, coords=[], energies=[], step=[])

source code 
None

Close_cb(self, ifd, event=None)

source code 
None

buildForm(self)

source code 
None

disableCallbackFreq(self, event=None)

source code 
None

Accept_cb(self, event=None)

source code 
None

setMinOpts(self, event=None)

source code 
None

setFrozenAtoms(self, event=None)

source code 
None

setConstrainedAtoms(self, event=None)

source code 
None

update(self, event=None)

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None

guiCallback(self)

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Default callback function called by the gui
Overrides: mvCommand.MVCommand.guiCallback